============================================================================= 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 -0.820 19.426 1.010 -99.200 -91.000 TRP6 11 1.020 -0.747 19.480 -1.347 -99.200 -91.000 TYR 24 0.840 8.072 3.927 6.185 -99.200 -91.000 TRP 40 1.040 2.226 16.164 -3.900 -99.200 -91.000 TRP6 40 1.020 4.089 16.437 -2.478 -99.200 -91.000 TYR 43 0.840 3.846 5.186 -7.357 -99.200 -91.000 HIS 47 0.900 7.188 -8.134 3.838 -99.200 -91.000 TYR 58 0.840 6.105 -12.355 -5.146 -99.200 -91.000 PHE 61 1.000 -0.546 -4.678 -0.895 -99.200 -91.000 TYR 71 0.840 -2.893 14.209 3.365 -99.200 -91.000 HIS 73 0.900 -8.168 21.187 4.187 -99.200 -91.000 HIS 92 0.900 -13.809 -4.543 -3.811 -99.200 -91.000 HIS 100 0.900 -10.849 1.868 9.327 -99.200 -91.000 TYR 112 0.840 4.636 6.261 11.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dayA17 GLY 1 HA2 0.01 -0.01 0.22 -0.51 4.01 3.71 2dayA17 GLY 1 HA3 0.01 -0.02 0.14 -0.51 4.01 3.62 2dayA17 SER 2 H 0.01 0.21 -0.00 -0.55 8.46 8.13 2dayA17 SER 2 HA 0.01 0.17 0.90 -0.75 4.49 4.82 2dayA17 SER 2 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 2dayA17 SER 2 HB3 0.01 0.03 -0.06 -0.04 3.93 3.87 2dayA17 SER 3 H 0.01 0.32 -0.00 -0.55 8.46 8.24 2dayA17 SER 3 HA 0.01 0.05 0.54 -0.75 4.49 4.33 2dayA17 SER 3 HB2 0.01 0.11 -0.26 -0.04 3.95 3.78 2dayA17 SER 3 HB3 0.01 0.02 -0.05 -0.04 3.93 3.88 2dayA17 GLY 4 H 0.00 0.16 0.04 -0.55 8.43 8.09 2dayA17 GLY 4 HA2 -0.00 0.23 0.88 -0.51 4.01 4.60 2dayA17 GLY 4 HA3 -0.00 0.01 0.38 -0.51 4.01 3.89 2dayA17 SER 5 H 0.00 0.35 -0.16 -0.55 8.46 8.11 2dayA17 SER 5 HA -0.01 0.16 0.84 -0.75 4.49 4.72 2dayA17 SER 5 HB2 -0.01 0.05 -0.04 -0.04 3.95 3.90 2dayA17 SER 5 HB3 -0.01 0.00 -0.16 -0.04 3.93 3.73 2dayA17 SER 6 H -0.01 0.19 0.02 -0.55 8.46 8.12 2dayA17 SER 6 HA 0.00 0.18 0.95 -0.75 4.49 4.87 2dayA17 SER 6 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 2dayA17 SER 6 HB3 -0.00 0.01 0.07 -0.04 3.93 3.96 2dayA17 GLY 7 H 0.00 0.21 0.03 -0.55 8.43 8.13 2dayA17 GLY 7 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 2dayA17 GLY 7 HA3 -0.00 0.23 0.88 -0.51 4.01 4.61 2dayA17 GLU 8 H 0.01 0.21 0.12 -0.55 8.60 8.39 2dayA17 GLU 8 HA 0.02 0.17 0.90 -0.75 4.29 4.63 2dayA17 GLU 8 HB2 0.03 0.02 -0.12 -0.04 2.09 1.99 2dayA17 GLU 8 HB3 0.03 -0.02 0.08 -0.04 1.99 2.04 2dayA17 GLU 8 HG2 0.05 -0.03 -0.30 -0.04 2.34 2.03 2dayA17 GLU 8 HG3 0.06 0.03 -0.01 -0.04 2.34 2.37 2dayA17 GLU 9 H 0.01 0.20 0.07 -0.55 8.60 8.33 2dayA17 GLU 9 HA 0.01 0.12 0.79 -0.75 4.29 4.46 2dayA17 GLU 9 HB2 -0.06 -0.01 0.00 -0.04 2.09 1.99 2dayA17 GLU 9 HB3 -0.08 0.02 0.08 -0.04 1.99 1.97 2dayA17 GLU 9 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 2dayA17 GLU 9 HG3 -0.08 0.01 -0.03 -0.04 2.34 2.20 2dayA17 ASP 10 H 0.04 0.18 0.14 -0.55 8.40 8.20 2dayA17 ASP 10 HA 0.10 0.04 0.41 -0.75 4.63 4.43 2dayA17 ASP 10 HB2 0.04 0.02 0.14 -0.04 2.71 2.88 2dayA17 ASP 10 HB3 0.05 -0.00 0.20 -0.04 2.70 2.90 2dayA17 TRP 11 H 0.26 0.22 0.31 -0.55 7.97 8.22 2dayA17 TRP 11 HA 0.01 0.12 0.63 -0.75 4.62 4.63 2dayA17 TRP 11 HB2 -0.02 0.12 0.17 -0.04 3.23 3.46 2dayA17 TRP 11 HB3 -0.07 -0.07 0.15 -0.04 3.23 3.19 2dayA17 TRP 11 HD1 0.05 -0.32 0.14 -0.04 7.22 7.05 2dayA17 TRP 11 HE1 0.14 -0.01 -0.16 -0.04 10.20 10.13 2dayA17 TRP 11 HE3 -0.01 -0.03 0.04 -0.04 7.59 7.56 2dayA17 TRP 11 HZ2 -0.17 0.29 0.00 -0.04 7.44 7.51 2dayA17 TRP 11 HZ3 0.15 0.02 0.03 -0.04 7.13 7.28 2dayA17 TRP 11 HH2 0.00 -0.02 -0.02 -0.04 7.19 7.12 2dayA17 VAL 12 H 0.45 0.28 0.25 -0.55 8.24 8.67 2dayA17 VAL 12 HA 0.09 0.10 0.48 -0.75 4.13 4.04 2dayA17 VAL 12 HB 0.23 0.02 0.10 -0.04 2.12 2.43 2dayA17 VAL 12 HG13 0.09 -0.03 -0.12 -0.04 0.97 0.88 2dayA17 VAL 12 HG23 0.06 0.07 0.09 -0.04 0.95 1.13 2dayA17 LEU 13 H 0.35 0.19 -0.07 -0.55 8.37 8.30 2dayA17 LEU 13 HA -0.37 -0.05 0.32 -0.75 4.35 3.50 2dayA17 LEU 13 HB2 -1.02 0.02 0.03 -0.04 1.64 0.62 2dayA17 LEU 13 HB3 -1.85 0.07 0.03 -0.04 1.64 -0.15 2dayA17 LEU 13 HG -2.15 0.04 -0.28 -0.04 1.64 -0.78 2dayA17 LEU 13 HD13 -0.72 -0.03 -0.10 -0.04 0.93 0.04 2dayA17 LEU 13 HD23 -2.60 0.03 -0.03 -0.04 0.89 -1.75 2dayA17 PRO 14 HA -0.35 0.04 0.41 -0.51 4.44 4.03 2dayA17 PRO 14 HB2 -0.05 0.05 -0.05 -0.04 2.28 2.18 2dayA17 PRO 14 HB3 -0.44 0.04 0.06 -0.04 2.02 1.64 2dayA17 PRO 14 HG2 -0.13 0.31 0.02 -0.04 2.03 2.18 2dayA17 PRO 14 HG3 -0.38 0.05 0.02 -0.04 2.03 1.68 2dayA17 PRO 14 HD2 -0.63 -0.10 -0.78 -0.04 3.68 2.12 2dayA17 PRO 14 HD3 -2.27 0.17 -0.01 -0.04 3.65 1.49 2dayA17 SER 15 H -0.13 0.28 -0.33 -0.55 8.46 7.73 2dayA17 SER 15 HA -0.00 0.04 0.42 -0.75 4.49 4.19 2dayA17 SER 15 HB2 0.03 0.20 0.19 -0.04 3.95 4.33 2dayA17 SER 15 HB3 0.01 -0.05 0.13 -0.04 3.93 3.98 2dayA17 GLU 16 H -0.05 0.70 -0.09 -0.55 8.60 8.61 2dayA17 GLU 16 HA 0.00 0.07 0.51 -0.75 4.29 4.12 2dayA17 GLU 16 HB2 0.04 -0.03 0.07 -0.04 2.09 2.13 2dayA17 GLU 16 HB3 -0.01 0.11 0.13 -0.04 1.99 2.18 2dayA17 GLU 16 HG2 0.08 0.02 -0.21 -0.04 2.34 2.19 2dayA17 GLU 16 HG3 0.05 0.03 -0.00 -0.04 2.34 2.38 2dayA17 VAL 17 H -0.06 0.51 0.00 -0.55 8.24 8.14 2dayA17 VAL 17 HA 0.04 -0.04 0.31 -0.75 4.13 3.68 2dayA17 VAL 17 HB 0.05 0.14 0.10 -0.04 2.12 2.37 2dayA17 VAL 17 HG13 0.09 -0.02 -0.10 -0.04 0.97 0.90 2dayA17 VAL 17 HG23 -0.03 0.01 0.05 -0.04 0.95 0.95 2dayA17 GLU 18 H 0.01 0.37 -0.51 -0.55 8.60 7.93 2dayA17 GLU 18 HA 0.02 0.00 0.31 -0.75 4.29 3.87 2dayA17 GLU 18 HB2 0.01 0.17 0.09 -0.04 2.09 2.31 2dayA17 GLU 18 HB3 0.01 -0.04 0.01 -0.04 1.99 1.92 2dayA17 GLU 18 HG2 0.02 0.33 0.11 -0.04 2.34 2.76 2dayA17 GLU 18 HG3 0.02 -0.05 0.04 -0.04 2.34 2.31 2dayA17 VAL 19 H 0.01 0.41 -0.13 -0.55 8.24 7.98 2dayA17 VAL 19 HA -0.01 0.04 0.47 -0.75 4.13 3.88 2dayA17 VAL 19 HB -0.00 0.03 0.14 -0.04 2.12 2.25 2dayA17 VAL 19 HG13 -0.05 -0.02 -0.04 -0.04 0.97 0.82 2dayA17 VAL 19 HG23 -0.02 -0.01 0.06 -0.04 0.95 0.94 2dayA17 LEU 20 H 0.04 0.47 -0.15 -0.55 8.37 8.19 2dayA17 LEU 20 HA 0.04 -0.02 0.33 -0.75 4.35 3.94 2dayA17 LEU 20 HB2 0.10 0.11 0.12 -0.04 1.64 1.93 2dayA17 LEU 20 HB3 0.26 -0.00 -0.09 -0.04 1.64 1.77 2dayA17 LEU 20 HG 0.12 0.06 -0.25 -0.04 1.64 1.53 2dayA17 LEU 20 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.83 2dayA17 LEU 20 HD23 0.36 -0.01 -0.10 -0.04 0.89 1.10 2dayA17 GLU 21 H 0.05 0.67 -0.07 -0.55 8.60 8.71 2dayA17 GLU 21 HA 0.06 0.09 0.00 -0.75 4.29 3.69 2dayA17 GLU 21 HB2 0.02 0.14 0.03 -0.04 2.09 2.24 2dayA17 GLU 21 HB3 0.01 -0.01 -0.11 -0.04 1.99 1.84 2dayA17 GLU 21 HG2 0.03 0.08 -0.05 -0.04 2.34 2.36 2dayA17 GLU 21 HG3 0.03 -0.03 -0.07 -0.04 2.34 2.23 2dayA17 SER 22 H -0.01 0.30 -0.55 -0.55 8.46 7.65 2dayA17 SER 22 HA -0.02 -0.04 0.33 -0.75 4.49 4.01 2dayA17 SER 22 HB2 -0.02 0.06 0.17 -0.04 3.95 4.12 2dayA17 SER 22 HB3 -0.04 0.09 0.10 -0.04 3.93 4.03 2dayA17 ILE 23 H -0.12 0.49 -0.17 -0.55 8.25 7.90 2dayA17 ILE 23 HA -0.12 0.08 0.75 -0.75 4.18 4.15 2dayA17 ILE 23 HB -0.65 0.00 0.18 -0.04 1.89 1.38 2dayA17 ILE 23 HG12 -0.11 -0.03 0.00 -0.04 1.49 1.32 2dayA17 ILE 23 HG13 -0.12 0.05 -0.01 -0.04 1.21 1.09 2dayA17 ILE 23 HG23 -0.36 -0.02 -0.10 -0.04 0.93 0.40 2dayA17 ILE 23 HD13 -0.07 -0.02 -0.02 -0.04 0.88 0.73 2dayA17 TYR 24 H -0.26 0.62 0.04 -0.55 8.29 8.13 2dayA17 TYR 24 HA 0.00 0.06 0.62 -0.75 4.56 4.49 2dayA17 TYR 24 HB2 0.00 0.04 -0.08 -0.04 3.06 2.97 2dayA17 TYR 24 HB3 -0.01 -0.13 0.05 -0.04 2.98 2.85 2dayA17 TYR 24 HD2 -0.00 -0.02 -0.10 -0.04 7.15 6.99 2dayA17 TYR 24 HE2 -0.07 -0.02 -0.06 -0.04 6.85 6.66 2dayA17 LEU 25 H 0.03 0.32 -0.87 -0.55 8.37 7.31 2dayA17 LEU 25 HA 0.03 0.06 0.35 -0.75 4.35 4.03 2dayA17 LEU 25 HB2 0.02 -0.11 0.10 -0.04 1.64 1.61 2dayA17 LEU 25 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.52 2dayA17 LEU 25 HG -0.00 0.32 0.04 -0.04 1.64 1.95 2dayA17 LEU 25 HD13 0.00 -0.04 0.05 -0.04 0.93 0.91 2dayA17 LEU 25 HD23 0.00 -0.06 -0.11 -0.04 0.89 0.68 2dayA17 ASP 26 H 0.06 -0.06 -0.24 -0.55 8.40 7.60 2dayA17 ASP 26 HA 0.03 0.26 0.94 -0.75 4.63 5.11 2dayA17 ASP 26 HB2 0.03 -0.07 0.08 -0.04 2.71 2.71 2dayA17 ASP 26 HB3 0.02 0.00 -0.07 -0.04 2.70 2.62 2dayA17 GLU 27 H 0.07 -0.03 0.03 -0.55 8.60 8.13 2dayA17 GLU 27 HA 0.03 -0.00 0.36 -0.75 4.29 3.92 2dayA17 GLU 27 HB2 0.18 -0.05 0.09 -0.04 2.09 2.27 2dayA17 GLU 27 HB3 0.01 0.03 0.07 -0.04 1.99 2.05 2dayA17 GLU 27 HG2 0.06 -0.00 0.11 -0.04 2.34 2.46 2dayA17 GLU 27 HG3 0.11 -0.02 0.13 -0.04 2.34 2.52 2dayA17 LEU 28 H 0.09 0.26 -0.50 -0.55 8.37 7.68 2dayA17 LEU 28 HA -0.04 0.16 1.05 -0.75 4.35 4.76 2dayA17 LEU 28 HB2 -0.18 -0.09 -0.07 -0.04 1.64 1.26 2dayA17 LEU 28 HB3 0.12 0.06 -0.04 -0.04 1.64 1.74 2dayA17 LEU 28 HG -0.04 0.03 -0.02 -0.04 1.64 1.56 2dayA17 LEU 28 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.70 2dayA17 LEU 28 HD23 0.03 -0.03 -0.48 -0.04 0.89 0.36 2dayA17 GLN 29 H -0.02 0.49 0.33 -0.55 8.47 8.72 2dayA17 GLN 29 HA -0.02 0.24 1.02 -0.75 4.36 4.84 2dayA17 GLN 29 HB2 0.02 0.02 0.19 -0.04 2.15 2.34 2dayA17 GLN 29 HB3 -0.06 -0.04 0.02 -0.04 2.02 1.89 2dayA17 GLN 29 HG2 0.04 0.13 -0.21 -0.04 2.40 2.32 2dayA17 GLN 29 HG3 0.08 -0.10 -0.03 -0.04 2.39 2.29 2dayA17 GLN 29 HE21 0.02 0.19 -0.03 -0.04 6.97 7.11 2dayA17 GLN 29 HE22 0.01 -0.06 0.11 -0.04 7.69 7.71 2dayA17 VAL 30 H -0.08 0.25 0.23 -0.55 8.24 8.08 2dayA17 VAL 30 HA -0.16 0.31 1.09 -0.75 4.13 4.62 2dayA17 VAL 30 HB -0.06 0.01 0.04 -0.04 2.12 2.06 2dayA17 VAL 30 HG13 -0.04 -0.05 -0.07 -0.04 0.97 0.77 2dayA17 VAL 30 HG23 0.00 0.01 -0.31 -0.04 0.95 0.61 2dayA17 ILE 31 H -0.19 0.37 0.25 -0.55 8.25 8.12 2dayA17 ILE 31 HA -0.19 0.17 0.98 -0.75 4.18 4.39 2dayA17 ILE 31 HB -0.18 -0.13 0.23 -0.04 1.89 1.76 2dayA17 ILE 31 HG12 -0.46 0.03 -0.29 -0.04 1.49 0.72 2dayA17 ILE 31 HG13 -0.08 -0.02 -0.12 -0.04 1.21 0.96 2dayA17 ILE 31 HG23 -0.12 0.02 -0.20 -0.04 0.93 0.58 2dayA17 ILE 31 HD13 -0.07 0.08 -0.17 -0.04 0.88 0.68 2dayA17 LYS 32 H -0.27 0.19 0.04 -0.55 8.42 7.83 2dayA17 LYS 32 HA -0.91 0.02 0.44 -0.75 4.32 3.12 2dayA17 LYS 32 HB2 -0.23 -0.02 0.12 -0.04 1.87 1.71 2dayA17 LYS 32 HB3 -0.32 0.07 -0.06 -0.04 1.79 1.45 2dayA17 LYS 32 HG2 -0.24 -0.03 -0.02 -0.04 1.46 1.13 2dayA17 LYS 32 HG3 -0.17 0.02 0.00 -0.04 1.46 1.27 2dayA17 LYS 32 HD2 -0.21 0.02 -0.02 -0.04 1.69 1.44 2dayA17 LYS 32 HD3 -0.65 0.01 -0.01 -0.04 1.68 0.99 2dayA17 LYS 32 HE2 -0.08 -0.01 -0.06 -0.04 2.99 2.80 2dayA17 LYS 32 HE3 -0.16 -0.03 -0.10 -0.04 2.99 2.66 2dayA17 GLY 33 H -1.15 0.13 0.20 -0.55 8.43 7.06 2dayA17 GLY 33 HA2 -0.23 0.02 0.58 -0.51 4.01 3.87 2dayA17 GLY 33 HA3 -0.33 0.20 0.24 -0.51 4.01 3.61 2dayA17 ASN 34 H -0.10 0.14 0.13 -0.55 8.53 8.16 2dayA17 ASN 34 HA -0.06 0.05 0.31 -0.75 4.76 4.31 2dayA17 ASN 34 HB2 -0.02 -0.09 0.13 -0.04 2.88 2.86 2dayA17 ASN 34 HB3 -0.01 0.01 -0.01 -0.04 2.79 2.73 2dayA17 ASN 34 HD21 -0.02 -0.03 0.04 -0.04 7.03 6.97 2dayA17 ASN 34 HD22 -0.03 0.01 0.03 -0.04 7.74 7.72 2dayA17 GLY 35 H 0.02 -0.04 -0.31 -0.55 8.43 7.55 2dayA17 GLY 35 HA2 0.09 0.29 0.86 -0.51 4.01 4.74 2dayA17 GLY 35 HA3 0.07 -0.15 0.34 -0.51 4.01 3.76 2dayA17 ARG 36 H 0.11 -0.00 0.15 -0.55 8.46 8.16 2dayA17 ARG 36 HA 0.33 0.33 0.87 -0.75 4.34 5.11 2dayA17 ARG 36 HB2 0.10 -0.07 0.12 -0.04 1.90 2.01 2dayA17 ARG 36 HB3 0.10 0.02 -0.06 -0.04 1.80 1.82 2dayA17 ARG 36 HG2 0.35 0.09 -0.00 -0.04 1.67 2.07 2dayA17 ARG 36 HG3 0.18 -0.01 -0.10 -0.04 1.67 1.71 2dayA17 ARG 36 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 2dayA17 ARG 36 HD3 -0.10 0.02 -0.01 -0.04 3.22 3.09 2dayA17 THR 37 H 0.08 -0.02 0.12 -0.55 8.28 7.91 2dayA17 THR 37 HA 0.07 0.04 0.33 -0.75 4.39 4.07 2dayA17 THR 37 HB 0.04 0.06 0.01 -0.04 4.32 4.38 2dayA17 THR 37 HG23 0.04 0.00 0.09 -0.04 1.22 1.31 2dayA17 SER 38 H 0.08 -0.11 -0.50 -0.55 8.46 7.38 2dayA17 SER 38 HA 0.08 0.14 0.70 -0.75 4.49 4.66 2dayA17 SER 38 HB2 0.03 0.13 -0.04 -0.04 3.95 4.03 2dayA17 SER 38 HB3 0.03 -0.07 -0.01 -0.04 3.93 3.85 2dayA17 PRO 39 HA 0.36 0.07 0.43 -0.51 4.44 4.78 2dayA17 PRO 39 HB2 0.17 0.14 -0.10 -0.04 2.28 2.45 2dayA17 PRO 39 HB3 0.18 -0.12 0.07 -0.04 2.02 2.11 2dayA17 PRO 39 HG2 0.11 0.03 -0.00 -0.04 2.03 2.12 2dayA17 PRO 39 HG3 0.10 -0.02 0.05 -0.04 2.03 2.12 2dayA17 PRO 39 HD2 0.08 0.00 0.23 -0.04 3.68 3.96 2dayA17 PRO 39 HD3 0.11 0.27 0.30 -0.04 3.65 4.28 2dayA17 TRP 40 H 0.48 0.29 0.23 -0.55 7.97 8.42 2dayA17 TRP 40 HA -0.08 0.20 0.59 -0.75 4.62 4.58 2dayA17 TRP 40 HB2 -0.19 0.01 0.15 -0.04 3.23 3.16 2dayA17 TRP 40 HB3 -0.19 -0.06 0.13 -0.04 3.23 3.07 2dayA17 TRP 40 HD1 -0.02 -0.04 0.06 -0.04 7.22 7.18 2dayA17 TRP 40 HE1 -0.13 0.11 0.06 -0.04 10.20 10.20 2dayA17 TRP 40 HE3 -0.26 -0.01 -0.04 -0.04 7.59 7.24 2dayA17 TRP 40 HZ2 -0.24 0.05 0.02 -0.04 7.44 7.23 2dayA17 TRP 40 HZ3 -0.21 -0.02 -0.04 -0.04 7.13 6.82 2dayA17 TRP 40 HH2 -0.20 0.00 0.01 -0.04 7.19 6.95 2dayA17 GLU 41 H -0.01 0.22 0.27 -0.55 8.60 8.54 2dayA17 GLU 41 HA 0.02 0.18 0.79 -0.75 4.29 4.53 2dayA17 GLU 41 HB2 -0.07 -0.00 -0.03 -0.04 2.09 1.95 2dayA17 GLU 41 HB3 -0.31 -0.02 -0.16 -0.04 1.99 1.46 2dayA17 GLU 41 HG2 0.28 -0.05 -0.13 -0.04 2.34 2.40 2dayA17 GLU 41 HG3 0.15 0.03 -0.04 -0.04 2.34 2.43 2dayA17 ILE 42 H -0.07 0.24 0.08 -0.55 8.25 7.95 2dayA17 ILE 42 HA -0.30 0.41 1.03 -0.75 4.18 4.56 2dayA17 ILE 42 HB -0.04 -0.04 0.20 -0.04 1.89 1.97 2dayA17 ILE 42 HG12 -0.04 0.08 0.05 -0.04 1.49 1.54 2dayA17 ILE 42 HG13 -0.03 -0.10 -0.56 -0.04 1.21 0.47 2dayA17 ILE 42 HG23 -0.04 0.04 -0.10 -0.04 0.93 0.78 2dayA17 ILE 42 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.71 2dayA17 TYR 43 H -0.35 0.30 0.14 -0.55 8.29 7.83 2dayA17 TYR 43 HA 0.00 0.36 0.99 -0.75 4.56 5.16 2dayA17 TYR 43 HB2 -0.00 0.01 0.00 -0.04 3.06 3.03 2dayA17 TYR 43 HB3 0.01 -0.00 -0.06 -0.04 2.98 2.88 2dayA17 TYR 43 HD2 0.00 0.07 -0.28 -0.04 7.15 6.91 2dayA17 TYR 43 HE2 0.00 0.01 -0.17 -0.04 6.85 6.65 2dayA17 ILE 44 H 0.10 0.37 0.29 -0.55 8.25 8.46 2dayA17 ILE 44 HA -0.01 0.33 0.98 -0.75 4.18 4.73 2dayA17 ILE 44 HB -0.09 -0.03 -0.12 -0.04 1.89 1.60 2dayA17 ILE 44 HG12 -0.16 0.08 -0.12 -0.04 1.49 1.25 2dayA17 ILE 44 HG13 -0.13 0.33 0.11 -0.04 1.21 1.47 2dayA17 ILE 44 HG23 -0.07 -0.05 0.01 -0.04 0.93 0.78 2dayA17 ILE 44 HD13 -0.38 -0.03 -0.10 -0.04 0.88 0.32 2dayA17 THR 45 H -0.06 0.38 0.25 -0.55 8.28 8.30 2dayA17 THR 45 HA -0.13 0.16 0.96 -0.75 4.39 4.63 2dayA17 THR 45 HB -0.02 0.01 0.15 -0.04 4.32 4.42 2dayA17 THR 45 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.12 2dayA17 LEU 46 H -0.45 0.45 0.37 -0.55 8.37 8.20 2dayA17 LEU 46 HA -0.31 0.21 0.96 -0.75 4.35 4.46 2dayA17 LEU 46 HB2 -1.29 0.04 0.08 -0.04 1.64 0.43 2dayA17 LEU 46 HB3 -0.53 0.01 -0.00 -0.04 1.64 1.08 2dayA17 LEU 46 HG -0.27 0.03 -0.03 -0.04 1.64 1.33 2dayA17 LEU 46 HD13 -0.24 -0.02 -0.33 -0.04 0.93 0.31 2dayA17 LEU 46 HD23 -0.01 0.03 -0.37 -0.04 0.89 0.49 2dayA17 HIS 47 H -0.48 0.24 0.18 -0.55 8.41 7.80 2dayA17 HIS 47 HA -0.16 0.18 0.70 -0.75 4.63 4.60 2dayA17 HIS 47 HB2 -0.09 0.05 0.01 -0.04 3.26 3.19 2dayA17 HIS 47 HB3 -0.13 0.08 -0.05 -0.04 3.20 3.06 2dayA17 HIS 47 HD2 -0.09 0.04 -0.24 -0.04 6.97 6.64 2dayA17 HIS 47 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 2dayA17 PRO 48 HA -0.02 0.09 0.41 -0.51 4.44 4.42 2dayA17 PRO 48 HB2 0.01 -0.14 0.04 -0.04 2.28 2.15 2dayA17 PRO 48 HB3 0.02 0.12 0.04 -0.04 2.02 2.16 2dayA17 PRO 48 HG2 -0.01 -0.03 0.17 -0.04 2.03 2.12 2dayA17 PRO 48 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2dayA17 PRO 48 HD2 -0.02 0.31 0.32 -0.04 3.68 4.25 2dayA17 PRO 48 HD3 -0.01 0.08 0.13 -0.04 3.65 3.81 2dayA17 ALA 49 H -0.01 0.28 0.20 -0.55 8.40 8.32 2dayA17 ALA 49 HA 0.06 0.16 0.74 -0.75 4.34 4.54 2dayA17 ALA 49 HB3 0.04 0.03 0.18 -0.04 1.41 1.62 2dayA17 THR 50 H 0.02 0.05 -0.54 -0.55 8.28 7.26 2dayA17 THR 50 HA 0.01 0.25 0.91 -0.75 4.39 4.80 2dayA17 THR 50 HB 0.01 0.00 -0.02 -0.04 4.32 4.27 2dayA17 THR 50 HG23 0.01 0.01 -0.00 -0.04 1.22 1.19 2dayA17 ALA 51 H 0.01 0.02 0.01 -0.55 8.40 7.90 2dayA17 ALA 51 HA 0.01 0.11 0.45 -0.75 4.34 4.16 2dayA17 ALA 51 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 2dayA17 GLU 52 H 0.01 0.16 0.11 -0.55 8.60 8.33 2dayA17 GLU 52 HA 0.01 0.20 0.47 -0.75 4.29 4.22 2dayA17 GLU 52 HB2 0.01 -0.04 0.20 -0.04 2.09 2.22 2dayA17 GLU 52 HB3 0.01 0.04 0.17 -0.04 1.99 2.16 2dayA17 GLU 52 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 2dayA17 GLU 52 HG3 0.01 -0.03 0.10 -0.04 2.34 2.38 2dayA17 ASP 53 H 0.01 0.76 -0.21 -0.55 8.40 8.41 2dayA17 ASP 53 HA 0.01 0.08 0.22 -0.75 4.63 4.18 2dayA17 ASP 53 HB2 0.01 0.18 0.18 -0.04 2.71 3.03 2dayA17 ASP 53 HB3 0.00 -0.01 0.14 -0.04 2.70 2.79 2dayA17 GLN 54 H 0.01 -0.04 -0.56 -0.55 8.47 7.33 2dayA17 GLN 54 HA 0.01 -0.03 0.11 -0.75 4.36 3.70 2dayA17 GLN 54 HB2 0.02 0.10 -0.05 -0.04 2.15 2.17 2dayA17 GLN 54 HB3 0.00 -0.06 -0.07 -0.04 2.02 1.85 2dayA17 GLN 54 HG2 0.00 -0.12 -0.82 -0.04 2.40 1.42 2dayA17 GLN 54 HG3 0.02 0.05 0.07 -0.04 2.39 2.49 2dayA17 GLN 54 HE21 0.07 0.24 0.23 -0.04 6.97 7.47 2dayA17 GLN 54 HE22 0.05 -0.12 0.08 -0.04 7.69 7.66 2dayA17 ASP 55 H 0.01 0.10 -0.54 -0.55 8.40 7.43 2dayA17 ASP 55 HA 0.01 0.04 0.39 -0.75 4.63 4.31 2dayA17 ASP 55 HB2 0.01 0.11 0.09 -0.04 2.71 2.88 2dayA17 ASP 55 HB3 0.01 -0.05 0.09 -0.04 2.70 2.71 2dayA17 SER 56 H 0.02 0.14 0.30 -0.55 8.46 8.37 2dayA17 SER 56 HA 0.02 -0.03 0.37 -0.75 4.49 4.10 2dayA17 SER 56 HB2 0.01 0.16 -0.27 -0.04 3.95 3.81 2dayA17 SER 56 HB3 0.02 -0.03 0.27 -0.04 3.93 4.14 2dayA17 GLN 57 H 0.04 0.58 0.05 -0.55 8.47 8.60 2dayA17 GLN 57 HA 0.06 0.05 0.61 -0.75 4.36 4.33 2dayA17 GLN 57 HB2 0.03 0.13 -0.52 -0.04 2.15 1.75 2dayA17 GLN 57 HB3 0.03 -0.11 -0.21 -0.04 2.02 1.69 2dayA17 GLN 57 HG2 0.03 -0.06 -0.04 -0.04 2.40 2.28 2dayA17 GLN 57 HG3 0.05 -0.07 0.13 -0.04 2.39 2.47 2dayA17 GLN 57 HE21 0.03 -0.01 0.05 -0.04 6.97 7.00 2dayA17 GLN 57 HE22 0.03 -0.03 0.05 -0.04 7.69 7.69 2dayA17 TYR 58 H 0.15 0.21 0.19 -0.55 8.29 8.29 2dayA17 TYR 58 HA 0.00 0.20 0.84 -0.75 4.56 4.85 2dayA17 TYR 58 HB2 -0.00 0.08 -0.03 -0.04 3.06 3.06 2dayA17 TYR 58 HB3 0.00 -0.04 -0.02 -0.04 2.98 2.89 2dayA17 TYR 58 HD2 -0.00 0.01 -0.15 -0.04 7.15 6.96 2dayA17 TYR 58 HE2 0.00 -0.00 -0.07 -0.04 6.85 6.73 2dayA17 VAL 59 H -0.78 0.22 0.05 -0.55 8.24 7.18 2dayA17 VAL 59 HA -0.46 0.02 0.43 -0.75 4.13 3.36 2dayA17 VAL 59 HB -0.09 0.15 -0.01 -0.04 2.12 2.13 2dayA17 VAL 59 HG13 -0.09 -0.02 -0.01 -0.04 0.97 0.80 2dayA17 VAL 59 HG23 -0.04 0.07 -0.09 -0.04 0.95 0.84 2dayA17 CYS 60 H -0.39 0.26 0.13 -0.55 8.50 7.96 2dayA17 CYS 60 HA -0.16 0.19 0.81 -0.75 4.58 4.68 2dayA17 CYS 60 HB2 -0.07 -0.11 0.00 -0.04 2.97 2.75 2dayA17 CYS 60 HB3 -0.04 0.03 0.07 -0.04 2.97 2.98 2dayA17 PHE 61 H -0.31 0.32 0.26 -0.55 8.34 8.06 2dayA17 PHE 61 HA 0.01 0.29 0.97 -0.75 4.62 5.13 2dayA17 PHE 61 HB2 -0.01 0.01 0.01 -0.04 3.15 3.12 2dayA17 PHE 61 HB3 -0.02 -0.01 -0.15 -0.04 3.06 2.83 2dayA17 PHE 61 HD2 -0.03 0.03 -0.50 -0.04 7.28 6.74 2dayA17 PHE 61 HE2 -0.03 0.01 -0.13 -0.04 7.38 7.19 2dayA17 PHE 61 HZ -0.04 0.03 -0.10 -0.04 7.32 7.17 2dayA17 THR 62 H 0.21 0.46 0.19 -0.55 8.28 8.59 2dayA17 THR 62 HA 0.01 0.37 0.97 -0.75 4.39 4.98 2dayA17 THR 62 HB 0.04 -0.09 0.15 -0.04 4.32 4.38 2dayA17 THR 62 HG23 0.04 0.01 -0.17 -0.04 1.22 1.06 2dayA17 LEU 63 H 0.06 0.73 0.40 -0.55 8.37 9.01 2dayA17 LEU 63 HA 0.27 0.14 0.75 -0.75 4.35 4.75 2dayA17 LEU 63 HB2 0.22 0.03 0.09 -0.04 1.64 1.94 2dayA17 LEU 63 HB3 0.08 -0.04 0.16 -0.04 1.64 1.79 2dayA17 LEU 63 HG 0.23 0.02 -0.02 -0.04 1.64 1.83 2dayA17 LEU 63 HD13 0.14 -0.00 -0.04 -0.04 0.93 0.98 2dayA17 LEU 63 HD23 0.06 0.00 -0.27 -0.04 0.89 0.65 2dayA17 VAL 64 H 0.10 0.64 0.37 -0.55 8.24 8.80 2dayA17 VAL 64 HA 0.25 0.34 0.98 -0.75 4.13 4.94 2dayA17 VAL 64 HB 0.07 -0.04 0.02 -0.04 2.12 2.13 2dayA17 VAL 64 HG13 0.21 -0.01 -0.20 -0.04 0.97 0.92 2dayA17 VAL 64 HG23 -0.03 -0.03 -0.24 -0.04 0.95 0.61 2dayA17 LEU 65 H 0.09 0.64 0.25 -0.55 8.37 8.81 2dayA17 LEU 65 HA 0.05 0.21 0.78 -0.75 4.35 4.64 2dayA17 LEU 65 HB2 0.01 0.01 0.16 -0.04 1.64 1.78 2dayA17 LEU 65 HB3 0.01 -0.03 -0.10 -0.04 1.64 1.48 2dayA17 LEU 65 HG 0.04 -0.01 -0.26 -0.04 1.64 1.36 2dayA17 LEU 65 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 2dayA17 LEU 65 HD23 0.03 -0.00 -0.14 -0.04 0.89 0.73 2dayA17 GLN 66 H 0.06 0.69 0.07 -0.55 8.47 8.74 2dayA17 GLN 66 HA 0.08 0.17 0.62 -0.75 4.36 4.47 2dayA17 GLN 66 HB2 0.06 0.17 0.23 -0.04 2.15 2.57 2dayA17 GLN 66 HB3 0.08 -0.06 0.03 -0.04 2.02 2.03 2dayA17 GLN 66 HG2 0.08 -0.03 -0.03 -0.04 2.40 2.37 2dayA17 GLN 66 HG3 0.10 0.07 -0.04 -0.04 2.39 2.48 2dayA17 GLN 66 HE21 0.08 -0.00 -0.09 -0.04 6.97 6.92 2dayA17 GLN 66 HE22 0.06 -0.03 -0.11 -0.04 7.69 7.57 2dayA17 VAL 67 H 0.05 0.33 0.10 -0.55 8.24 8.17 2dayA17 VAL 67 HA 0.03 0.10 0.72 -0.75 4.13 4.22 2dayA17 VAL 67 HB -0.18 -0.05 0.14 -0.04 2.12 1.99 2dayA17 VAL 67 HG13 -0.56 0.03 -0.08 -0.04 0.97 0.31 2dayA17 VAL 67 HG23 -0.24 0.03 -0.10 -0.04 0.95 0.60 2dayA17 PRO 68 HA 0.17 0.12 0.41 -0.51 4.44 4.63 2dayA17 PRO 68 HB2 0.12 -0.17 0.07 -0.04 2.28 2.26 2dayA17 PRO 68 HB3 0.11 0.10 0.10 -0.04 2.02 2.29 2dayA17 PRO 68 HG2 0.19 -0.19 -0.14 -0.04 2.03 1.85 2dayA17 PRO 68 HG3 0.12 0.17 -0.04 -0.04 2.03 2.23 2dayA17 PRO 68 HD2 0.18 0.06 0.10 -0.04 3.68 3.98 2dayA17 PRO 68 HD3 0.11 0.36 0.25 -0.04 3.65 4.33 2dayA17 ALA 69 H 0.14 0.15 0.14 -0.55 8.40 8.29 2dayA17 ALA 69 HA 0.16 0.15 0.43 -0.75 4.34 4.33 2dayA17 ALA 69 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 2dayA17 GLU 70 H 0.02 -0.00 -0.13 -0.55 8.60 7.94 2dayA17 GLU 70 HA -0.17 0.08 0.32 -0.75 4.29 3.77 2dayA17 GLU 70 HB2 0.06 -0.05 0.01 -0.04 2.09 2.07 2dayA17 GLU 70 HB3 0.04 -0.01 -0.12 -0.04 1.99 1.85 2dayA17 GLU 70 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 2dayA17 GLU 70 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.31 2dayA17 TYR 71 H 0.25 0.03 -0.43 -0.55 8.29 7.59 2dayA17 TYR 71 HA 0.11 0.08 0.06 -0.75 4.56 4.06 2dayA17 TYR 71 HB2 0.13 0.04 -0.02 -0.04 3.06 3.17 2dayA17 TYR 71 HB3 0.35 0.20 -0.08 -0.04 2.98 3.41 2dayA17 TYR 71 HD2 0.26 0.05 -0.25 -0.04 7.15 7.17 2dayA17 TYR 71 HE2 0.01 -0.10 -0.02 -0.04 6.85 6.70 2dayA17 PRO 72 HA -1.54 0.13 0.34 -0.51 4.44 2.85 2dayA17 PRO 72 HB2 -0.39 -0.19 -0.07 -0.04 2.28 1.58 2dayA17 PRO 72 HB3 -0.75 0.01 -0.06 -0.04 2.02 1.18 2dayA17 PRO 72 HG2 -0.30 0.07 0.10 -0.04 2.03 1.86 2dayA17 PRO 72 HG3 -0.15 0.09 0.03 -0.04 2.03 1.95 2dayA17 PRO 72 HD2 0.06 0.22 0.43 -0.04 3.68 4.34 2dayA17 PRO 72 HD3 0.23 -0.20 0.30 -0.04 3.65 3.94 2dayA17 HIS 73 H -0.04 0.37 -0.09 -0.55 8.41 8.11 2dayA17 HIS 73 HA -0.08 0.01 0.29 -0.75 4.63 4.10 2dayA17 HIS 73 HB2 -0.07 0.02 -0.12 -0.04 3.26 3.05 2dayA17 HIS 73 HB3 -0.06 -0.05 -0.04 -0.04 3.20 3.01 2dayA17 HIS 73 HD2 -0.06 -0.03 0.02 -0.04 6.97 6.86 2dayA17 HIS 73 HE1 -0.10 -0.02 0.03 -0.04 7.75 7.61 2dayA17 GLU 74 H 0.10 -0.06 -0.93 -0.55 8.60 7.17 2dayA17 GLU 74 HA 0.04 0.20 0.84 -0.75 4.29 4.62 2dayA17 GLU 74 HB2 0.06 -0.04 -0.09 -0.04 2.09 1.98 2dayA17 GLU 74 HB3 0.11 -0.13 -0.10 -0.04 1.99 1.82 2dayA17 GLU 74 HG2 0.07 0.22 0.01 -0.04 2.34 2.60 2dayA17 GLU 74 HG3 0.05 0.01 0.10 -0.04 2.34 2.46 2dayA17 VAL 75 H 0.05 0.09 0.11 -0.55 8.24 7.95 2dayA17 VAL 75 HA 0.10 0.20 0.63 -0.75 4.13 4.31 2dayA17 VAL 75 HB 0.05 0.06 -0.04 -0.04 2.12 2.15 2dayA17 VAL 75 HG13 0.02 0.03 -0.16 -0.04 0.97 0.81 2dayA17 VAL 75 HG23 0.04 -0.02 -0.00 -0.04 0.95 0.93 2dayA17 PRO 76 HA 0.11 0.21 0.56 -0.51 4.44 4.80 2dayA17 PRO 76 HB2 0.05 -0.02 -0.32 -0.04 2.28 1.95 2dayA17 PRO 76 HB3 0.06 -0.04 -0.12 -0.04 2.02 1.88 2dayA17 PRO 76 HG2 0.09 0.01 0.04 -0.04 2.03 2.13 2dayA17 PRO 76 HG3 0.17 -0.05 0.01 -0.04 2.03 2.12 2dayA17 PRO 76 HD2 0.12 0.08 0.18 -0.04 3.68 4.03 2dayA17 PRO 76 HD3 0.35 0.18 0.22 -0.04 3.65 4.36 2dayA17 GLN 77 H 0.07 0.30 0.31 -0.55 8.47 8.60 2dayA17 GLN 77 HA 0.03 0.00 0.44 -0.75 4.36 4.08 2dayA17 GLN 77 HB2 0.05 0.00 0.19 -0.04 2.15 2.35 2dayA17 GLN 77 HB3 0.05 -0.06 0.20 -0.04 2.02 2.17 2dayA17 GLN 77 HG2 0.02 -0.05 0.00 -0.04 2.40 2.34 2dayA17 GLN 77 HG3 0.02 0.13 -0.17 -0.04 2.39 2.33 2dayA17 GLN 77 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2dayA17 GLN 77 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 2dayA17 ILE 78 H 0.02 0.11 0.25 -0.55 8.25 8.08 2dayA17 ILE 78 HA 0.02 0.12 0.66 -0.75 4.18 4.22 2dayA17 ILE 78 HB -0.01 -0.03 0.07 -0.04 1.89 1.88 2dayA17 ILE 78 HG12 -0.00 -0.07 -0.08 -0.04 1.49 1.30 2dayA17 ILE 78 HG13 0.02 0.07 -0.06 -0.04 1.21 1.20 2dayA17 ILE 78 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2dayA17 ILE 78 HD13 0.01 0.09 -0.04 -0.04 0.88 0.90 2dayA17 SER 79 H 0.02 0.40 0.32 -0.55 8.46 8.65 2dayA17 SER 79 HA -0.05 0.08 0.61 -0.75 4.49 4.38 2dayA17 SER 79 HB2 -0.02 -0.05 0.09 -0.04 3.95 3.93 2dayA17 SER 79 HB3 -0.00 0.08 -0.26 -0.04 3.93 3.71 2dayA17 ILE 80 H -0.06 0.20 0.18 -0.55 8.25 8.02 2dayA17 ILE 80 HA 0.03 0.32 1.08 -0.75 4.18 4.86 2dayA17 ILE 80 HB -0.15 -0.05 0.03 -0.04 1.89 1.68 2dayA17 ILE 80 HG12 -0.38 0.06 -0.18 -0.04 1.49 0.96 2dayA17 ILE 80 HG13 -0.19 -0.11 -0.50 -0.04 1.21 0.37 2dayA17 ILE 80 HG23 -0.14 0.01 -0.12 -0.04 0.93 0.64 2dayA17 ILE 80 HD13 -0.61 -0.01 -0.10 -0.04 0.88 0.13 2dayA17 ARG 81 H 0.07 0.61 0.31 -0.55 8.46 8.89 2dayA17 ARG 81 HA -0.01 0.17 0.97 -0.75 4.34 4.71 2dayA17 ARG 81 HB2 -0.06 0.02 -0.03 -0.04 1.90 1.79 2dayA17 ARG 81 HB3 -0.04 0.01 -0.01 -0.04 1.80 1.72 2dayA17 ARG 81 HG2 -0.04 -0.11 0.10 -0.04 1.67 1.58 2dayA17 ARG 81 HG3 -0.05 0.03 0.03 -0.04 1.67 1.64 2dayA17 ARG 81 HD2 -0.17 0.01 -0.05 -0.04 3.22 2.97 2dayA17 ARG 81 HD3 -0.14 0.01 -0.06 -0.04 3.22 2.99 2dayA17 ASN 82 H -0.00 0.13 0.14 -0.55 8.53 8.25 2dayA17 ASN 82 HA 0.02 0.03 0.32 -0.75 4.76 4.38 2dayA17 ASN 82 HB2 0.02 -0.01 -0.22 -0.04 2.88 2.64 2dayA17 ASN 82 HB3 0.05 0.02 0.24 -0.04 2.79 3.06 2dayA17 ASN 82 HD21 -0.02 -0.09 0.02 -0.04 7.03 6.90 2dayA17 ASN 82 HD22 -0.01 0.03 0.02 -0.04 7.74 7.73 2dayA17 PRO 83 HA 0.11 0.09 0.41 -0.51 4.44 4.55 2dayA17 PRO 83 HB2 -0.00 -0.03 0.00 -0.04 2.28 2.22 2dayA17 PRO 83 HB3 -0.03 0.02 -0.07 -0.04 2.02 1.89 2dayA17 PRO 83 HG2 0.01 0.01 0.01 -0.04 2.03 2.02 2dayA17 PRO 83 HG3 -0.02 0.06 -0.05 -0.04 2.03 1.97 2dayA17 PRO 83 HD2 0.01 0.05 0.04 -0.04 3.68 3.73 2dayA17 PRO 83 HD3 0.01 0.06 -0.40 -0.04 3.65 3.28 2dayA17 ARG 84 H 0.12 0.58 0.49 -0.55 8.46 9.10 2dayA17 ARG 84 HA 0.08 0.14 0.77 -0.75 4.34 4.58 2dayA17 ARG 84 HB2 0.15 0.04 0.07 -0.04 1.90 2.11 2dayA17 ARG 84 HB3 0.30 0.02 0.15 -0.04 1.80 2.23 2dayA17 ARG 84 HG2 0.31 0.01 0.02 -0.04 1.67 1.97 2dayA17 ARG 84 HG3 0.12 -0.02 0.12 -0.04 1.67 1.84 2dayA17 ARG 84 HD2 0.15 0.01 0.00 -0.04 3.22 3.35 2dayA17 ARG 84 HD3 0.07 -0.01 0.01 -0.04 3.22 3.25 2dayA17 GLY 85 H 0.09 0.16 0.16 -0.55 8.43 8.29 2dayA17 GLY 85 HA2 0.05 0.07 0.52 -0.51 4.01 4.14 2dayA17 GLY 85 HA3 -0.03 0.03 0.71 -0.51 4.01 4.21 2dayA17 LEU 86 H 0.04 0.31 -0.99 -0.55 8.37 7.18 2dayA17 LEU 86 HA 0.02 0.14 0.59 -0.75 4.35 4.34 2dayA17 LEU 86 HB2 0.01 0.04 -0.17 -0.04 1.64 1.47 2dayA17 LEU 86 HB3 -0.00 -0.16 0.08 -0.04 1.64 1.51 2dayA17 LEU 86 HG 0.06 0.05 -0.14 -0.04 1.64 1.57 2dayA17 LEU 86 HD13 0.13 0.01 -0.15 -0.04 0.93 0.88 2dayA17 LEU 86 HD23 0.05 -0.00 -0.07 -0.04 0.89 0.82 2dayA17 SER 87 H 0.00 0.09 0.15 -0.55 8.46 8.15 2dayA17 SER 87 HA 0.01 0.31 0.89 -0.75 4.49 4.95 2dayA17 SER 87 HB2 0.01 -0.03 0.07 -0.04 3.95 3.95 2dayA17 SER 87 HB3 0.01 -0.09 0.09 -0.04 3.93 3.89 2dayA17 ASP 88 H 0.01 0.23 0.13 -0.55 8.40 8.23 2dayA17 ASP 88 HA 0.01 0.10 0.34 -0.75 4.63 4.33 2dayA17 ASP 88 HB2 0.01 0.06 0.17 -0.04 2.71 2.91 2dayA17 ASP 88 HB3 0.02 -0.04 0.11 -0.04 2.70 2.75 2dayA17 GLU 89 H 0.01 0.09 -0.15 -0.55 8.60 8.00 2dayA17 GLU 89 HA 0.01 0.08 0.34 -0.75 4.29 3.97 2dayA17 GLU 89 HB2 0.00 -0.07 0.07 -0.04 2.09 2.05 2dayA17 GLU 89 HB3 -0.00 0.08 -0.05 -0.04 1.99 1.98 2dayA17 GLU 89 HG2 -0.02 0.03 0.04 -0.04 2.34 2.36 2dayA17 GLU 89 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 2dayA17 GLN 90 H 0.00 0.02 -0.23 -0.55 8.47 7.71 2dayA17 GLN 90 HA -0.00 0.06 0.38 -0.75 4.36 4.05 2dayA17 GLN 90 HB2 -0.01 -0.17 0.24 -0.04 2.15 2.17 2dayA17 GLN 90 HB3 -0.02 0.07 -0.01 -0.04 2.02 2.02 2dayA17 GLN 90 HG2 0.00 -0.04 0.05 -0.04 2.40 2.37 2dayA17 GLN 90 HG3 0.01 0.02 0.06 -0.04 2.39 2.44 2dayA17 GLN 90 HE21 0.01 0.10 -0.01 -0.04 6.97 7.02 2dayA17 GLN 90 HE22 0.00 -0.06 -0.02 -0.04 7.69 7.57 2dayA17 ILE 91 H -0.03 0.59 -0.04 -0.55 8.25 8.22 2dayA17 ILE 91 HA -0.16 -0.01 0.28 -0.75 4.18 3.53 2dayA17 ILE 91 HB -0.03 0.09 0.09 -0.04 1.89 2.00 2dayA17 ILE 91 HG12 -0.09 -0.01 -0.10 -0.04 1.49 1.25 2dayA17 ILE 91 HG13 -0.05 -0.02 -0.11 -0.04 1.21 0.99 2dayA17 ILE 91 HG23 -0.12 -0.01 -0.14 -0.04 0.93 0.62 2dayA17 ILE 91 HD13 -0.02 -0.03 -0.30 -0.04 0.88 0.49 2dayA17 HIS 92 H 0.07 0.61 -0.17 -0.55 8.41 8.36 2dayA17 HIS 92 HA -0.04 -0.01 0.39 -0.75 4.63 4.22 2dayA17 HIS 92 HB2 -0.03 0.04 0.10 -0.04 3.26 3.34 2dayA17 HIS 92 HB3 -0.02 0.07 0.07 -0.04 3.20 3.28 2dayA17 HIS 92 HD2 -0.01 -0.04 -0.02 -0.04 6.97 6.85 2dayA17 HIS 92 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 2dayA17 THR 93 H 0.07 0.59 -0.07 -0.55 8.28 8.32 2dayA17 THR 93 HA 0.05 -0.03 0.41 -0.75 4.39 4.06 2dayA17 THR 93 HB 0.00 0.08 0.22 -0.04 4.32 4.59 2dayA17 THR 93 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 2dayA17 ILE 94 H -0.03 0.69 -0.03 -0.55 8.25 8.33 2dayA17 ILE 94 HA -0.02 -0.02 0.28 -0.75 4.18 3.67 2dayA17 ILE 94 HB -0.20 0.14 0.04 -0.04 1.89 1.83 2dayA17 ILE 94 HG12 -0.04 -0.00 -0.08 -0.04 1.49 1.33 2dayA17 ILE 94 HG13 -0.07 0.14 -0.05 -0.04 1.21 1.19 2dayA17 ILE 94 HG23 -0.15 -0.02 -0.12 -0.04 0.93 0.60 2dayA17 ILE 94 HD13 -0.26 -0.03 -0.14 -0.04 0.88 0.41 2dayA17 LEU 95 H -0.05 0.43 -0.42 -0.55 8.37 7.78 2dayA17 LEU 95 HA -0.05 -0.04 0.35 -0.75 4.35 3.86 2dayA17 LEU 95 HB2 -0.05 0.16 0.14 -0.04 1.64 1.86 2dayA17 LEU 95 HB3 -0.06 -0.04 -0.01 -0.04 1.64 1.49 2dayA17 LEU 95 HG -0.13 0.22 0.04 -0.04 1.64 1.72 2dayA17 LEU 95 HD13 -0.20 -0.04 -0.07 -0.04 0.93 0.59 2dayA17 LEU 95 HD23 -0.10 -0.00 -0.21 -0.04 0.89 0.54 2dayA17 GLN 96 H 0.06 0.58 0.01 -0.55 8.47 8.57 2dayA17 GLN 96 HA 0.07 -0.04 0.35 -0.75 4.36 3.99 2dayA17 GLN 96 HB2 0.05 0.17 0.23 -0.04 2.15 2.55 2dayA17 GLN 96 HB3 0.06 -0.07 0.04 -0.04 2.02 2.01 2dayA17 GLN 96 HG2 0.15 -0.07 0.07 -0.04 2.40 2.51 2dayA17 GLN 96 HG3 0.12 0.15 0.05 -0.04 2.39 2.66 2dayA17 GLN 96 HE21 0.01 0.01 0.04 -0.04 6.97 7.00 2dayA17 GLN 96 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 2dayA17 VAL 97 H 0.05 0.41 -0.20 -0.55 8.24 7.95 2dayA17 VAL 97 HA 0.25 -0.02 0.39 -0.75 4.13 4.00 2dayA17 VAL 97 HB 0.04 0.08 0.14 -0.04 2.12 2.34 2dayA17 VAL 97 HG13 0.13 -0.04 -0.10 -0.04 0.97 0.92 2dayA17 VAL 97 HG23 0.07 0.01 -0.01 -0.04 0.95 0.98 2dayA17 LEU 98 H -0.01 0.41 0.03 -0.55 8.37 8.25 2dayA17 LEU 98 HA -0.12 -0.08 0.33 -0.75 4.35 3.73 2dayA17 LEU 98 HB2 -0.03 0.13 0.12 -0.04 1.64 1.83 2dayA17 LEU 98 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.53 2dayA17 LEU 98 HG -0.02 0.19 0.12 -0.04 1.64 1.89 2dayA17 LEU 98 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 2dayA17 LEU 98 HD23 -0.01 -0.05 0.04 -0.04 0.89 0.83 2dayA17 GLY 99 H -0.01 0.71 -0.54 -0.55 8.43 8.05 2dayA17 GLY 99 HA2 0.00 -0.06 0.37 -0.51 4.01 3.81 2dayA17 GLY 99 HA3 0.03 0.09 0.32 -0.51 4.01 3.94 2dayA17 HIS 100 H 0.08 0.60 0.08 -0.55 8.41 8.62 2dayA17 HIS 100 HA 0.01 0.01 0.50 -0.75 4.63 4.40 2dayA17 HIS 100 HB2 0.01 -0.05 0.08 -0.04 3.26 3.26 2dayA17 HIS 100 HB3 0.01 0.07 0.19 -0.04 3.20 3.43 2dayA17 HIS 100 HD2 0.01 -0.00 0.14 -0.04 6.97 7.07 2dayA17 HIS 100 HE1 0.01 -0.00 -0.09 -0.04 7.75 7.63 2dayA17 VAL 101 H -0.95 0.41 -0.13 -0.55 8.24 7.02 2dayA17 VAL 101 HA -0.28 -0.02 0.29 -0.75 4.13 3.37 2dayA17 VAL 101 HB -0.23 0.15 0.08 -0.04 2.12 2.09 2dayA17 VAL 101 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.67 2dayA17 VAL 101 HG23 -0.61 -0.01 -0.09 -0.04 0.95 0.20 2dayA17 ALA 102 H -0.10 0.62 -0.35 -0.55 8.40 8.02 2dayA17 ALA 102 HA 0.01 -0.06 0.30 -0.75 4.34 3.84 2dayA17 ALA 102 HB3 0.01 0.03 0.09 -0.04 1.41 1.51 2dayA17 LYS 103 H 0.01 0.34 -0.06 -0.55 8.42 8.16 2dayA17 LYS 103 HA 0.00 0.02 0.42 -0.75 4.32 4.01 2dayA17 LYS 103 HB2 0.04 0.09 0.14 -0.04 1.87 2.10 2dayA17 LYS 103 HB3 0.02 -0.04 0.06 -0.04 1.79 1.80 2dayA17 LYS 103 HG2 0.02 -0.04 0.06 -0.04 1.46 1.46 2dayA17 LYS 103 HG3 0.02 0.00 0.12 -0.04 1.46 1.57 2dayA17 LYS 103 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 2dayA17 LYS 103 HD3 0.05 0.04 0.09 -0.04 1.68 1.82 2dayA17 LYS 103 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 2dayA17 LYS 103 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 2dayA17 ALA 104 H 0.04 0.51 -0.20 -0.55 8.40 8.21 2dayA17 ALA 104 HA 0.04 -0.03 0.36 -0.75 4.34 3.96 2dayA17 ALA 104 HB3 0.09 -0.01 0.03 -0.04 1.41 1.49 2dayA17 GLY 105 H 0.01 0.42 -0.70 -0.55 8.43 7.61 2dayA17 GLY 105 HA2 0.00 0.14 0.87 -0.51 4.01 4.52 2dayA17 GLY 105 HA3 0.01 -0.12 0.32 -0.51 4.01 3.72 2dayA17 LEU 106 H -0.02 0.50 -0.15 -0.55 8.37 8.15 2dayA17 LEU 106 HA -0.11 0.08 0.60 -0.75 4.35 4.16 2dayA17 LEU 106 HB2 -0.03 0.21 0.22 -0.04 1.64 1.99 2dayA17 LEU 106 HB3 -0.07 -0.05 -0.06 -0.04 1.64 1.42 2dayA17 LEU 106 HG -0.02 0.07 -0.11 -0.04 1.64 1.54 2dayA17 LEU 106 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.89 2dayA17 LEU 106 HD23 -0.08 -0.08 -0.26 -0.04 0.89 0.43 2dayA17 GLY 107 H -0.21 0.20 -0.01 -0.55 8.43 7.85 2dayA17 GLY 107 HA2 -0.21 -0.05 0.31 -0.51 4.01 3.54 2dayA17 GLY 107 HA3 -0.12 0.20 0.71 -0.51 4.01 4.29 2dayA17 THR 108 H -0.10 0.36 -0.65 -0.55 8.28 7.34 2dayA17 THR 108 HA -0.06 0.12 0.84 -0.75 4.39 4.54 2dayA17 THR 108 HB -0.02 -0.12 0.11 -0.04 4.32 4.24 2dayA17 THR 108 HG23 -0.04 0.00 -0.21 -0.04 1.22 0.93 2dayA17 ALA 109 H 0.01 0.10 0.11 -0.55 8.40 8.07 2dayA17 ALA 109 HA 0.13 -0.09 0.36 -0.75 4.34 3.99 2dayA17 ALA 109 HB3 0.04 0.00 0.07 -0.04 1.41 1.48 2dayA17 MET 110 H 0.21 -0.12 0.27 -0.55 8.47 8.28 2dayA17 MET 110 HA 0.09 0.21 0.94 -0.75 4.52 5.01 2dayA17 MET 110 HB2 0.08 -0.07 0.04 -0.04 2.15 2.15 2dayA17 MET 110 HB3 0.04 0.56 0.10 -0.04 2.03 2.69 2dayA17 MET 110 HG2 0.15 0.08 0.12 -0.04 2.63 2.94 2dayA17 MET 110 HG3 0.30 -0.25 0.12 -0.04 2.56 2.70 2dayA17 MET 110 HE3 -0.12 0.09 -0.01 -0.04 2.10 2.01 2dayA17 LEU 111 H 0.19 0.05 0.19 -0.55 8.37 8.24 2dayA17 LEU 111 HA 0.06 0.11 0.32 -0.75 4.35 4.08 2dayA17 LEU 111 HB2 0.08 -0.08 0.06 -0.04 1.64 1.65 2dayA17 LEU 111 HB3 0.03 0.10 -0.02 -0.04 1.64 1.70 2dayA17 LEU 111 HG -0.00 -0.08 0.13 -0.04 1.64 1.65 2dayA17 LEU 111 HD13 -0.19 0.01 0.03 -0.04 0.93 0.74 2dayA17 LEU 111 HD23 -0.08 0.03 -0.00 -0.04 0.89 0.80 2dayA17 TYR 112 H 0.21 -0.00 -0.47 -0.55 8.29 7.49 2dayA17 TYR 112 HA 0.12 0.08 0.31 -0.75 4.56 4.31 2dayA17 TYR 112 HB2 0.06 -0.03 -0.02 -0.04 3.06 3.04 2dayA17 TYR 112 HB3 0.05 -0.00 -0.05 -0.04 2.98 2.94 2dayA17 TYR 112 HD2 0.07 -0.01 -0.18 -0.04 7.15 6.99 2dayA17 TYR 112 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 2dayA17 GLU 113 H 0.21 0.14 -0.15 -0.55 8.60 8.26 2dayA17 GLU 113 HA 0.10 0.03 0.40 -0.75 4.29 4.07 2dayA17 GLU 113 HB2 0.13 0.01 0.13 -0.04 2.09 2.32 2dayA17 GLU 113 HB3 0.06 0.04 0.09 -0.04 1.99 2.14 2dayA17 GLU 113 HG2 0.05 -0.06 -0.06 -0.04 2.34 2.23 2dayA17 GLU 113 HG3 0.10 -0.01 0.01 -0.04 2.34 2.39 2dayA17 LEU 114 H 0.05 0.57 -0.10 -0.55 8.37 8.34 2dayA17 LEU 114 HA -0.02 -0.02 0.28 -0.75 4.35 3.84 2dayA17 LEU 114 HB2 0.03 0.02 -0.04 -0.04 1.64 1.61 2dayA17 LEU 114 HB3 0.00 0.00 -0.11 -0.04 1.64 1.49 2dayA17 LEU 114 HG 0.01 0.03 -0.14 -0.04 1.64 1.49 2dayA17 LEU 114 HD13 0.06 0.01 -0.10 -0.04 0.93 0.86 2dayA17 LEU 114 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2dayA17 ILE 115 H -0.04 0.59 -0.34 -0.55 8.25 7.91 2dayA17 ILE 115 HA -0.08 -0.02 0.35 -0.75 4.18 3.67 2dayA17 ILE 115 HB -0.20 0.15 0.12 -0.04 1.89 1.92 2dayA17 ILE 115 HG12 -0.13 -0.05 -0.04 -0.04 1.49 1.23 2dayA17 ILE 115 HG13 -0.05 0.03 0.07 -0.04 1.21 1.21 2dayA17 ILE 115 HG23 -0.36 -0.03 -0.11 -0.04 0.93 0.39 2dayA17 ILE 115 HD13 -0.05 -0.06 -0.20 -0.04 0.88 0.52 2dayA17 GLU 116 H -0.13 0.49 -0.11 -0.55 8.60 8.30 2dayA17 GLU 116 HA -0.12 -0.01 0.38 -0.75 4.29 3.79 2dayA17 GLU 116 HB2 -0.04 0.15 0.23 -0.04 2.09 2.38 2dayA17 GLU 116 HB3 -0.04 -0.06 0.01 -0.04 1.99 1.86 2dayA17 GLU 116 HG2 -0.38 0.13 0.09 -0.04 2.34 2.14 2dayA17 GLU 116 HG3 -0.12 -0.07 -0.01 -0.04 2.34 2.09 2dayA17 LYS 117 H -0.03 0.59 -0.19 -0.55 8.42 8.23 2dayA17 LYS 117 HA -0.00 0.00 0.39 -0.75 4.32 3.95 2dayA17 LYS 117 HB2 -0.01 0.02 0.04 -0.04 1.87 1.88 2dayA17 LYS 117 HB3 -0.02 0.11 0.15 -0.04 1.79 1.99 2dayA17 LYS 117 HG2 -0.02 -0.04 -0.08 -0.04 1.46 1.28 2dayA17 LYS 117 HG3 0.01 -0.04 -0.21 -0.04 1.46 1.18 2dayA17 LYS 117 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.61 2dayA17 LYS 117 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 2dayA17 LYS 117 HE2 0.03 0.03 -0.06 -0.04 2.99 2.96 2dayA17 LYS 117 HE3 0.03 -0.02 -0.07 -0.04 2.99 2.89 2dayA17 GLY 118 H -0.01 0.57 0.00 -0.55 8.43 8.44 2dayA17 GLY 118 HA2 0.07 -0.04 0.31 -0.51 4.01 3.84 2dayA17 GLY 118 HA3 0.07 0.07 0.28 -0.51 4.01 3.92 2dayA17 LYS 119 H -0.05 0.39 -0.52 -0.55 8.42 7.68 2dayA17 LYS 119 HA -0.12 -0.07 0.45 -0.75 4.32 3.82 2dayA17 LYS 119 HB2 -0.09 0.23 0.18 -0.04 1.87 2.15 2dayA17 LYS 119 HB3 -0.14 -0.04 0.05 -0.04 1.79 1.62 2dayA17 LYS 119 HG2 -0.25 -0.10 0.09 -0.04 1.46 1.16 2dayA17 LYS 119 HG3 -0.16 0.06 0.03 -0.04 1.46 1.35 2dayA17 LYS 119 HD2 -0.13 -0.02 0.03 -0.04 1.69 1.53 2dayA17 LYS 119 HD3 -0.17 -0.02 0.01 -0.04 1.68 1.46 2dayA17 LYS 119 HE2 -0.19 0.09 -0.19 -0.04 2.99 2.65 2dayA17 LYS 119 HE3 -0.11 0.05 0.03 -0.04 2.99 2.92 2dayA17 GLU 120 H -0.03 0.45 0.08 -0.55 8.60 8.55 2dayA17 GLU 120 HA -0.02 0.04 0.47 -0.75 4.29 4.03 2dayA17 GLU 120 HB2 0.00 -0.02 0.20 -0.04 2.09 2.24 2dayA17 GLU 120 HB3 0.01 -0.02 -0.01 -0.04 1.99 1.92 2dayA17 GLU 120 HG2 -0.02 0.14 0.11 -0.04 2.34 2.54 2dayA17 GLU 120 HG3 0.00 -0.09 -0.01 -0.04 2.34 2.20 2dayA17 ILE 121 H 0.02 0.63 -0.13 -0.55 8.25 8.21 2dayA17 ILE 121 HA 0.02 -0.01 0.16 -0.75 4.18 3.60 2dayA17 ILE 121 HB 0.05 0.13 0.02 -0.04 1.89 2.06 2dayA17 ILE 121 HG12 0.03 -0.07 -0.06 -0.04 1.49 1.35 2dayA17 ILE 121 HG13 0.02 0.08 -0.17 -0.04 1.21 1.10 2dayA17 ILE 121 HG23 0.02 -0.02 -0.12 -0.04 0.93 0.77 2dayA17 ILE 121 HD13 0.02 -0.05 -0.15 -0.04 0.88 0.66 2dayA17 LEU 122 H 0.05 0.36 -0.37 -0.55 8.37 7.87 2dayA17 LEU 122 HA 0.06 -0.08 0.30 -0.75 4.35 3.88 2dayA17 LEU 122 HB2 -0.00 0.31 0.06 -0.04 1.64 1.97 2dayA17 LEU 122 HB3 0.02 -0.18 -0.06 -0.04 1.64 1.37 2dayA17 LEU 122 HG 0.28 0.05 -0.01 -0.04 1.64 1.92 2dayA17 LEU 122 HD13 -0.09 -0.02 -0.18 -0.04 0.93 0.60 2dayA17 LEU 122 HD23 0.17 -0.02 -0.04 -0.04 0.89 0.96 2dayA17 SER 123 H -0.00 0.42 -0.26 -0.55 8.46 8.07 2dayA17 SER 123 HA 0.01 0.02 0.95 -0.75 4.49 4.71 2dayA17 SER 123 HB2 0.00 0.04 -0.11 -0.04 3.95 3.84 2dayA17 SER 123 HB3 -0.00 -0.36 -0.04 -0.04 3.93 3.49 2dayA17 GLY 124 H 0.01 0.07 0.00 -0.55 8.43 7.97 2dayA17 GLY 124 HA2 0.01 -0.05 0.34 -0.51 4.01 3.80 2dayA17 GLY 124 HA3 0.01 0.21 0.80 -0.51 4.01 4.52 2dayA17 PRO 125 HA 0.01 0.03 0.43 -0.51 4.44 4.40 2dayA17 PRO 125 HB2 0.01 0.05 -0.10 -0.04 2.28 2.20 2dayA17 PRO 125 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2dayA17 PRO 125 HG2 0.01 0.01 0.11 -0.04 2.03 2.12 2dayA17 PRO 125 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 2dayA17 PRO 125 HD2 0.01 0.12 0.19 -0.04 3.68 3.96 2dayA17 PRO 125 HD3 0.01 0.10 0.15 -0.04 3.65 3.87 2dayA17 SER 126 H 0.01 0.14 0.12 -0.55 8.46 8.18 2dayA17 SER 126 HA 0.02 0.01 0.33 -0.75 4.49 4.10 2dayA17 SER 126 HB2 0.01 -0.03 0.15 -0.04 3.95 4.04 2dayA17 SER 126 HB3 0.02 0.14 0.03 -0.04 3.93 4.08 2dayA17 SER 127 H 0.01 0.32 0.32 -0.55 8.46 8.57 2dayA17 SER 127 HA 0.00 0.03 0.27 -0.75 4.49 4.04 2dayA17 SER 127 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.90 2dayA17 SER 127 HB3 0.01 0.07 0.12 -0.04 3.93 4.09 2dayA17 GLY 128 H 0.00 -0.02 -0.35 -0.55 8.43 7.51 2dayA17 GLY 128 HA2 -0.04 0.28 0.70 -0.51 4.01 4.44 2dayA17 GLY 128 HA3 -0.08 0.01 0.08 -0.51 4.01 3.52