============================================================================= 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 -0.733 19.573 1.064 -99.200 -91.000 TRP6 11 1.020 -0.426 19.413 -1.270 -99.200 -91.000 TYR 24 0.840 8.224 3.850 6.102 -99.200 -91.000 TRP 40 1.040 2.720 16.360 -3.711 -99.200 -91.000 TRP6 40 1.020 4.505 16.506 -2.175 -99.200 -91.000 TYR 43 0.840 4.447 5.497 -7.323 -99.200 -91.000 HIS 47 0.900 7.157 -9.475 3.338 -99.200 -91.000 TYR 58 0.840 5.367 -14.747 -6.279 -99.200 -91.000 PHE 61 1.000 -0.463 -4.580 -0.973 -99.200 -91.000 TYR 71 0.840 -2.762 14.250 3.168 -99.200 -91.000 HIS 73 0.900 -8.683 21.004 4.471 -99.200 -91.000 HIS 92 0.900 -14.073 -5.081 -1.432 -99.200 -91.000 HIS 100 0.900 -14.502 2.256 6.101 -99.200 -91.000 TYR 112 0.840 4.627 6.100 11.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dayA16 GLY 1 HA2 0.01 -0.03 0.15 -0.51 4.01 3.63 2dayA16 GLY 1 HA3 0.01 -0.06 0.13 -0.51 4.01 3.58 2dayA16 SER 2 H 0.01 0.19 0.07 -0.55 8.46 8.19 2dayA16 SER 2 HA 0.01 0.06 0.60 -0.75 4.49 4.40 2dayA16 SER 2 HB2 0.01 -0.00 0.01 -0.04 3.95 3.93 2dayA16 SER 2 HB3 0.01 0.06 -0.30 -0.04 3.93 3.66 2dayA16 SER 3 H 0.01 0.14 0.10 -0.55 8.46 8.16 2dayA16 SER 3 HA 0.01 -0.02 0.43 -0.75 4.49 4.16 2dayA16 SER 3 HB2 0.01 -0.00 0.16 -0.04 3.95 4.07 2dayA16 SER 3 HB3 0.01 0.02 0.21 -0.04 3.93 4.13 2dayA16 GLY 4 H 0.01 0.13 0.30 -0.55 8.43 8.33 2dayA16 GLY 4 HA2 0.02 -0.08 0.40 -0.51 4.01 3.83 2dayA16 GLY 4 HA3 0.02 0.24 0.88 -0.51 4.01 4.64 2dayA16 SER 5 H 0.02 0.11 0.17 -0.55 8.46 8.22 2dayA16 SER 5 HA 0.02 0.20 0.70 -0.75 4.49 4.66 2dayA16 SER 5 HB2 0.02 0.01 0.14 -0.04 3.95 4.08 2dayA16 SER 5 HB3 0.02 0.00 0.09 -0.04 3.93 4.00 2dayA16 SER 6 H 0.03 0.01 -0.17 -0.55 8.46 7.79 2dayA16 SER 6 HA 0.04 0.12 0.84 -0.75 4.49 4.73 2dayA16 SER 6 HB2 0.06 0.05 -0.01 -0.04 3.95 4.01 2dayA16 SER 6 HB3 0.05 -0.07 0.00 -0.04 3.93 3.87 2dayA16 GLY 7 H 0.04 0.06 0.07 -0.55 8.43 8.05 2dayA16 GLY 7 HA2 0.03 0.21 0.62 -0.51 4.01 4.36 2dayA16 GLY 7 HA3 0.03 -0.09 0.38 -0.51 4.01 3.82 2dayA16 GLU 8 H 0.03 0.04 0.11 -0.55 8.60 8.24 2dayA16 GLU 8 HA 0.04 0.13 0.42 -0.75 4.29 4.13 2dayA16 GLU 8 HB2 0.03 -0.02 0.03 -0.04 2.09 2.09 2dayA16 GLU 8 HB3 0.03 -0.01 0.04 -0.04 1.99 2.02 2dayA16 GLU 8 HG2 0.02 0.03 0.02 -0.04 2.34 2.36 2dayA16 GLU 8 HG3 0.02 0.05 0.01 -0.04 2.34 2.39 2dayA16 GLU 9 H 0.05 0.19 0.10 -0.55 8.60 8.39 2dayA16 GLU 9 HA 0.10 0.16 0.88 -0.75 4.29 4.68 2dayA16 GLU 9 HB2 0.12 -0.02 0.04 -0.04 2.09 2.19 2dayA16 GLU 9 HB3 0.10 0.12 -0.07 -0.04 1.99 2.09 2dayA16 GLU 9 HG2 0.05 -0.02 0.09 -0.04 2.34 2.42 2dayA16 GLU 9 HG3 0.06 -0.03 0.18 -0.04 2.34 2.51 2dayA16 ASP 10 H 0.09 0.22 -0.00 -0.55 8.40 8.16 2dayA16 ASP 10 HA 0.07 0.14 0.59 -0.75 4.63 4.67 2dayA16 ASP 10 HB2 0.03 0.03 0.20 -0.04 2.71 2.92 2dayA16 ASP 10 HB3 0.03 -0.01 0.06 -0.04 2.70 2.74 2dayA16 TRP 11 H 0.20 0.44 -0.68 -0.55 7.97 7.38 2dayA16 TRP 11 HA -0.01 0.19 0.78 -0.75 4.62 4.82 2dayA16 TRP 11 HB2 -0.04 0.04 -0.26 -0.04 3.23 2.93 2dayA16 TRP 11 HB3 -0.10 -0.06 -0.01 -0.04 3.23 3.02 2dayA16 TRP 11 HD1 0.03 -0.30 0.18 -0.04 7.22 7.08 2dayA16 TRP 11 HE1 0.17 0.06 -0.14 -0.04 10.20 10.25 2dayA16 TRP 11 HE3 -0.07 -0.04 -0.03 -0.04 7.59 7.41 2dayA16 TRP 11 HZ2 -0.18 0.31 -0.02 -0.04 7.44 7.51 2dayA16 TRP 11 HZ3 0.10 0.07 0.01 -0.04 7.13 7.27 2dayA16 TRP 11 HH2 -0.08 -0.06 -0.07 -0.04 7.19 6.94 2dayA16 VAL 12 H 0.44 0.28 0.15 -0.55 8.24 8.56 2dayA16 VAL 12 HA 0.05 0.12 0.53 -0.75 4.13 4.09 2dayA16 VAL 12 HB 0.16 0.02 0.09 -0.04 2.12 2.35 2dayA16 VAL 12 HG13 0.06 -0.02 -0.13 -0.04 0.97 0.84 2dayA16 VAL 12 HG23 0.04 0.05 0.05 -0.04 0.95 1.05 2dayA16 LEU 13 H 0.18 0.20 -0.08 -0.55 8.37 8.12 2dayA16 LEU 13 HA -0.36 -0.03 0.31 -0.75 4.35 3.51 2dayA16 LEU 13 HB2 -1.12 0.03 0.02 -0.04 1.64 0.52 2dayA16 LEU 13 HB3 -2.23 0.07 0.02 -0.04 1.64 -0.54 2dayA16 LEU 13 HG -2.17 0.02 -0.33 -0.04 1.64 -0.88 2dayA16 LEU 13 HD13 -0.75 -0.03 -0.09 -0.04 0.93 0.02 2dayA16 LEU 13 HD23 -2.54 0.04 -0.04 -0.04 0.89 -1.70 2dayA16 PRO 14 HA -0.45 0.04 0.42 -0.51 4.44 3.94 2dayA16 PRO 14 HB2 -0.09 0.07 -0.07 -0.04 2.28 2.16 2dayA16 PRO 14 HB3 -0.69 0.03 0.04 -0.04 2.02 1.36 2dayA16 PRO 14 HG2 -0.18 0.31 -0.01 -0.04 2.03 2.12 2dayA16 PRO 14 HG3 -0.39 0.04 -0.03 -0.04 2.03 1.62 2dayA16 PRO 14 HD2 -0.80 -0.11 -0.83 -0.04 3.68 1.90 2dayA16 PRO 14 HD3 -2.51 0.16 -0.04 -0.04 3.65 1.22 2dayA16 SER 15 H -0.18 0.29 -0.25 -0.55 8.46 7.78 2dayA16 SER 15 HA -0.02 0.05 0.44 -0.75 4.49 4.21 2dayA16 SER 15 HB2 0.00 0.18 0.23 -0.04 3.95 4.32 2dayA16 SER 15 HB3 -0.01 -0.03 0.18 -0.04 3.93 4.03 2dayA16 GLU 16 H -0.09 0.59 -0.28 -0.55 8.60 8.28 2dayA16 GLU 16 HA -0.01 0.13 0.68 -0.75 4.29 4.34 2dayA16 GLU 16 HB2 -0.02 0.10 0.13 -0.04 2.09 2.26 2dayA16 GLU 16 HB3 0.04 -0.09 0.04 -0.04 1.99 1.94 2dayA16 GLU 16 HG2 0.02 0.29 -0.06 -0.04 2.34 2.54 2dayA16 GLU 16 HG3 0.08 -0.17 -0.01 -0.04 2.34 2.21 2dayA16 VAL 17 H -0.08 0.54 0.10 -0.55 8.24 8.25 2dayA16 VAL 17 HA 0.05 -0.03 0.37 -0.75 4.13 3.76 2dayA16 VAL 17 HB 0.12 0.10 0.09 -0.04 2.12 2.39 2dayA16 VAL 17 HG13 0.12 -0.00 -0.01 -0.04 0.97 1.03 2dayA16 VAL 17 HG23 -0.05 0.01 0.05 -0.04 0.95 0.92 2dayA16 GLU 18 H 0.01 0.27 -0.78 -0.55 8.60 7.55 2dayA16 GLU 18 HA 0.03 0.06 0.45 -0.75 4.29 4.09 2dayA16 GLU 18 HB2 0.01 0.15 0.06 -0.04 2.09 2.27 2dayA16 GLU 18 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 2dayA16 GLU 18 HG2 0.05 0.13 0.03 -0.04 2.34 2.51 2dayA16 GLU 18 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 2dayA16 VAL 19 H 0.01 0.35 -0.13 -0.55 8.24 7.92 2dayA16 VAL 19 HA -0.01 0.13 0.64 -0.75 4.13 4.14 2dayA16 VAL 19 HB -0.02 0.03 0.12 -0.04 2.12 2.21 2dayA16 VAL 19 HG13 -0.02 0.01 0.10 -0.04 0.97 1.02 2dayA16 VAL 19 HG23 -0.05 -0.01 0.04 -0.04 0.95 0.89 2dayA16 LEU 20 H 0.03 0.40 -0.15 -0.55 8.37 8.11 2dayA16 LEU 20 HA 0.03 0.09 0.52 -0.75 4.35 4.23 2dayA16 LEU 20 HB2 0.11 0.00 0.09 -0.04 1.64 1.79 2dayA16 LEU 20 HB3 0.26 0.01 -0.07 -0.04 1.64 1.79 2dayA16 LEU 20 HG 0.10 0.16 -0.09 -0.04 1.64 1.77 2dayA16 LEU 20 HD13 0.11 -0.04 -0.18 -0.04 0.93 0.78 2dayA16 LEU 20 HD23 0.37 -0.02 -0.07 -0.04 0.89 1.13 2dayA16 GLU 21 H 0.06 0.53 -0.02 -0.55 8.60 8.61 2dayA16 GLU 21 HA 0.08 0.10 0.11 -0.75 4.29 3.82 2dayA16 GLU 21 HB2 0.03 0.09 0.11 -0.04 2.09 2.28 2dayA16 GLU 21 HB3 0.03 -0.00 -0.06 -0.04 1.99 1.91 2dayA16 GLU 21 HG2 0.05 0.07 0.04 -0.04 2.34 2.46 2dayA16 GLU 21 HG3 0.06 -0.01 0.11 -0.04 2.34 2.45 2dayA16 SER 22 H -0.00 0.18 -0.64 -0.55 8.46 7.46 2dayA16 SER 22 HA -0.01 0.00 0.30 -0.75 4.49 4.02 2dayA16 SER 22 HB2 -0.04 0.16 -0.00 -0.04 3.95 4.03 2dayA16 SER 22 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.84 2dayA16 ILE 23 H -0.11 0.46 -0.34 -0.55 8.25 7.70 2dayA16 ILE 23 HA -0.13 0.08 0.69 -0.75 4.18 4.07 2dayA16 ILE 23 HB -0.62 0.03 0.19 -0.04 1.89 1.45 2dayA16 ILE 23 HG12 -0.13 -0.04 0.03 -0.04 1.49 1.31 2dayA16 ILE 23 HG13 -0.12 0.00 -0.00 -0.04 1.21 1.05 2dayA16 ILE 23 HG23 -0.47 -0.02 -0.10 -0.04 0.93 0.29 2dayA16 ILE 23 HD13 -0.09 0.00 0.04 -0.04 0.88 0.79 2dayA16 TYR 24 H -0.23 0.52 -0.00 -0.55 8.29 8.02 2dayA16 TYR 24 HA 0.01 0.07 0.66 -0.75 4.56 4.55 2dayA16 TYR 24 HB2 0.01 0.03 -0.03 -0.04 3.06 3.03 2dayA16 TYR 24 HB3 -0.00 -0.07 0.03 -0.04 2.98 2.90 2dayA16 TYR 24 HD2 0.01 -0.01 -0.11 -0.04 7.15 6.99 2dayA16 TYR 24 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.71 2dayA16 LEU 25 H 0.03 0.26 -0.83 -0.55 8.37 7.28 2dayA16 LEU 25 HA 0.04 0.04 0.35 -0.75 4.35 4.03 2dayA16 LEU 25 HB2 0.02 -0.13 0.12 -0.04 1.64 1.61 2dayA16 LEU 25 HB3 0.02 -0.06 -0.00 -0.04 1.64 1.55 2dayA16 LEU 25 HG -0.00 0.29 0.04 -0.04 1.64 1.92 2dayA16 LEU 25 HD13 -0.00 -0.01 0.07 -0.04 0.93 0.95 2dayA16 LEU 25 HD23 0.01 -0.05 -0.08 -0.04 0.89 0.73 2dayA16 ASP 26 H 0.05 0.00 -0.11 -0.55 8.40 7.79 2dayA16 ASP 26 HA 0.03 0.22 0.78 -0.75 4.63 4.91 2dayA16 ASP 26 HB2 0.02 0.00 0.00 -0.04 2.71 2.69 2dayA16 ASP 26 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 2dayA16 GLU 27 H 0.07 -0.01 -0.02 -0.55 8.60 8.09 2dayA16 GLU 27 HA 0.02 -0.01 0.34 -0.75 4.29 3.89 2dayA16 GLU 27 HB2 0.19 -0.02 0.06 -0.04 2.09 2.28 2dayA16 GLU 27 HB3 0.03 0.01 0.10 -0.04 1.99 2.09 2dayA16 GLU 27 HG2 0.09 -0.05 0.13 -0.04 2.34 2.47 2dayA16 GLU 27 HG3 0.13 0.04 0.07 -0.04 2.34 2.54 2dayA16 LEU 28 H 0.10 0.45 -0.64 -0.55 8.37 7.72 2dayA16 LEU 28 HA 0.01 0.17 1.06 -0.75 4.35 4.84 2dayA16 LEU 28 HB2 -0.12 -0.07 -0.04 -0.04 1.64 1.37 2dayA16 LEU 28 HB3 0.12 -0.02 0.02 -0.04 1.64 1.71 2dayA16 LEU 28 HG -0.01 0.25 0.08 -0.04 1.64 1.93 2dayA16 LEU 28 HD13 -0.07 -0.06 -0.10 -0.04 0.93 0.65 2dayA16 LEU 28 HD23 0.07 -0.03 -0.37 -0.04 0.89 0.52 2dayA16 GLN 29 H 0.08 0.42 0.30 -0.55 8.47 8.72 2dayA16 GLN 29 HA 0.06 0.26 1.06 -0.75 4.36 4.98 2dayA16 GLN 29 HB2 0.09 0.08 -0.02 -0.04 2.15 2.26 2dayA16 GLN 29 HB3 0.29 -0.12 0.08 -0.04 2.02 2.23 2dayA16 GLN 29 HG2 0.12 -0.06 -0.04 -0.04 2.40 2.38 2dayA16 GLN 29 HG3 0.11 0.07 -0.05 -0.04 2.39 2.48 2dayA16 GLN 29 HE21 0.02 0.06 0.09 -0.04 6.97 7.09 2dayA16 GLN 29 HE22 0.01 -0.02 0.08 -0.04 7.69 7.71 2dayA16 VAL 30 H 0.01 0.25 0.26 -0.55 8.24 8.21 2dayA16 VAL 30 HA -0.10 0.32 1.17 -0.75 4.13 4.77 2dayA16 VAL 30 HB -0.01 0.01 0.04 -0.04 2.12 2.12 2dayA16 VAL 30 HG13 0.06 -0.03 -0.13 -0.04 0.97 0.83 2dayA16 VAL 30 HG23 0.03 0.04 -0.20 -0.04 0.95 0.77 2dayA16 ILE 31 H -0.14 0.41 0.25 -0.55 8.25 8.22 2dayA16 ILE 31 HA -0.18 0.20 1.00 -0.75 4.18 4.44 2dayA16 ILE 31 HB -0.11 -0.19 0.29 -0.04 1.89 1.85 2dayA16 ILE 31 HG12 0.01 0.11 -0.25 -0.04 1.49 1.31 2dayA16 ILE 31 HG13 0.15 -0.04 -0.08 -0.04 1.21 1.21 2dayA16 ILE 31 HG23 -0.10 0.02 -0.12 -0.04 0.93 0.69 2dayA16 ILE 31 HD13 0.08 0.03 -0.10 -0.04 0.88 0.85 2dayA16 LYS 32 H -0.49 0.21 0.03 -0.55 8.42 7.62 2dayA16 LYS 32 HA -2.78 0.02 0.63 -0.75 4.32 1.44 2dayA16 LYS 32 HB2 -1.01 0.09 0.01 -0.04 1.87 0.93 2dayA16 LYS 32 HB3 -1.41 -0.03 0.04 -0.04 1.79 0.35 2dayA16 LYS 32 HG2 -0.37 0.01 0.09 -0.04 1.46 1.15 2dayA16 LYS 32 HG3 -0.37 0.00 0.12 -0.04 1.46 1.17 2dayA16 LYS 32 HD2 -0.15 -0.01 0.00 -0.04 1.69 1.49 2dayA16 LYS 32 HD3 -0.19 0.02 -0.02 -0.04 1.68 1.45 2dayA16 LYS 32 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 2dayA16 LYS 32 HE3 -0.15 -0.03 -0.01 -0.04 2.99 2.76 2dayA16 GLY 33 H -1.24 0.11 0.13 -0.55 8.43 6.89 2dayA16 GLY 33 HA2 -0.18 0.12 0.54 -0.51 4.01 3.98 2dayA16 GLY 33 HA3 -0.07 0.12 0.24 -0.51 4.01 3.79 2dayA16 ASN 34 H 0.00 0.13 0.07 -0.55 8.53 8.19 2dayA16 ASN 34 HA 0.04 0.18 0.79 -0.75 4.76 5.01 2dayA16 ASN 34 HB2 0.02 -0.03 0.20 -0.04 2.88 3.03 2dayA16 ASN 34 HB3 0.03 0.01 0.05 -0.04 2.79 2.84 2dayA16 ASN 34 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.99 2dayA16 ASN 34 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.70 2dayA16 GLY 35 H 0.16 0.29 0.08 -0.55 8.43 8.40 2dayA16 GLY 35 HA2 0.15 0.06 0.32 -0.51 4.01 4.03 2dayA16 GLY 35 HA3 0.10 0.06 0.60 -0.51 4.01 4.26 2dayA16 ARG 36 H 0.09 0.21 0.11 -0.55 8.46 8.32 2dayA16 ARG 36 HA 0.17 0.22 0.72 -0.75 4.34 4.70 2dayA16 ARG 36 HB2 0.04 -0.00 0.09 -0.04 1.90 1.98 2dayA16 ARG 36 HB3 0.03 0.01 0.13 -0.04 1.80 1.93 2dayA16 ARG 36 HG2 0.06 0.17 -0.24 -0.04 1.67 1.62 2dayA16 ARG 36 HG3 0.04 -0.06 -0.21 -0.04 1.67 1.40 2dayA16 ARG 36 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 2dayA16 ARG 36 HD3 -0.12 0.02 -0.03 -0.04 3.22 3.04 2dayA16 THR 37 H 0.11 0.16 -0.22 -0.55 8.28 7.79 2dayA16 THR 37 HA 0.05 0.14 0.66 -0.75 4.39 4.49 2dayA16 THR 37 HB 0.04 0.01 0.04 -0.04 4.32 4.37 2dayA16 THR 37 HG23 0.04 0.05 0.05 -0.04 1.22 1.33 2dayA16 SER 38 H 0.12 0.09 -0.02 -0.55 8.46 8.10 2dayA16 SER 38 HA 0.10 0.15 0.57 -0.75 4.49 4.56 2dayA16 SER 38 HB2 0.05 -0.12 -0.10 -0.04 3.95 3.74 2dayA16 SER 38 HB3 0.07 0.13 -0.00 -0.04 3.93 4.09 2dayA16 PRO 39 HA 0.40 0.06 0.39 -0.51 4.44 4.77 2dayA16 PRO 39 HB2 0.17 0.19 -0.10 -0.04 2.28 2.50 2dayA16 PRO 39 HB3 0.18 -0.13 0.06 -0.04 2.02 2.09 2dayA16 PRO 39 HG2 0.10 0.06 -0.08 -0.04 2.03 2.08 2dayA16 PRO 39 HG3 0.10 0.01 0.00 -0.04 2.03 2.10 2dayA16 PRO 39 HD2 0.09 0.11 0.17 -0.04 3.68 4.00 2dayA16 PRO 39 HD3 0.11 0.12 0.12 -0.04 3.65 3.95 2dayA16 TRP 40 H 0.41 0.35 0.22 -0.55 7.97 8.40 2dayA16 TRP 40 HA -0.06 0.38 0.84 -0.75 4.62 5.02 2dayA16 TRP 40 HB2 -0.21 0.01 0.15 -0.04 3.23 3.13 2dayA16 TRP 40 HB3 -0.19 -0.05 0.00 -0.04 3.23 2.94 2dayA16 TRP 40 HD1 0.04 -0.05 -0.12 -0.04 7.22 7.05 2dayA16 TRP 40 HE1 0.03 0.11 0.02 -0.04 10.20 10.31 2dayA16 TRP 40 HE3 -0.26 -0.00 -0.13 -0.04 7.59 7.16 2dayA16 TRP 40 HZ2 -0.13 0.07 0.02 -0.04 7.44 7.35 2dayA16 TRP 40 HZ3 -0.20 0.01 -0.05 -0.04 7.13 6.85 2dayA16 TRP 40 HH2 -0.16 0.04 0.00 -0.04 7.19 7.02 2dayA16 GLU 41 H -0.05 0.29 0.30 -0.55 8.60 8.60 2dayA16 GLU 41 HA -0.11 0.22 1.00 -0.75 4.29 4.64 2dayA16 GLU 41 HB2 -0.02 0.04 -0.12 -0.04 2.09 1.95 2dayA16 GLU 41 HB3 -0.16 -0.03 0.00 -0.04 1.99 1.76 2dayA16 GLU 41 HG2 0.14 -0.02 -0.12 -0.04 2.34 2.29 2dayA16 GLU 41 HG3 -0.38 0.04 -0.12 -0.04 2.34 1.83 2dayA16 ILE 42 H -0.29 0.44 0.24 -0.55 8.25 8.09 2dayA16 ILE 42 HA -0.34 0.38 1.26 -0.75 4.18 4.72 2dayA16 ILE 42 HB -0.12 -0.06 0.18 -0.04 1.89 1.85 2dayA16 ILE 42 HG12 -0.03 0.01 -0.05 -0.04 1.49 1.38 2dayA16 ILE 42 HG13 -0.07 -0.13 -0.43 -0.04 1.21 0.54 2dayA16 ILE 42 HG23 -0.06 0.04 -0.06 -0.04 0.93 0.81 2dayA16 ILE 42 HD13 -0.07 -0.03 -0.06 -0.04 0.88 0.69 2dayA16 TYR 43 H -0.13 0.77 0.44 -0.55 8.29 8.82 2dayA16 TYR 43 HA 0.00 0.37 1.12 -0.75 4.56 5.30 2dayA16 TYR 43 HB2 -0.01 -0.01 0.02 -0.04 3.06 3.02 2dayA16 TYR 43 HB3 -0.00 -0.03 0.05 -0.04 2.98 2.96 2dayA16 TYR 43 HD2 0.00 0.02 -0.13 -0.04 7.15 7.00 2dayA16 TYR 43 HE2 -0.00 0.00 -0.19 -0.04 6.85 6.62 2dayA16 ILE 44 H 0.10 0.23 0.28 -0.55 8.25 8.31 2dayA16 ILE 44 HA -0.01 0.23 0.66 -0.75 4.18 4.30 2dayA16 ILE 44 HB -0.08 0.11 -0.11 -0.04 1.89 1.78 2dayA16 ILE 44 HG12 -0.17 0.05 -0.03 -0.04 1.49 1.30 2dayA16 ILE 44 HG13 -0.12 0.31 0.24 -0.04 1.21 1.60 2dayA16 ILE 44 HG23 -0.07 -0.06 -0.06 -0.04 0.93 0.70 2dayA16 ILE 44 HD13 -0.33 -0.03 -0.06 -0.04 0.88 0.42 2dayA16 THR 45 H -0.09 0.35 0.28 -0.55 8.28 8.27 2dayA16 THR 45 HA -0.19 0.21 1.12 -0.75 4.39 4.78 2dayA16 THR 45 HB -0.06 0.02 0.14 -0.04 4.32 4.38 2dayA16 THR 45 HG23 -0.06 0.01 -0.11 -0.04 1.22 1.01 2dayA16 LEU 46 H -0.51 0.50 0.39 -0.55 8.37 8.20 2dayA16 LEU 46 HA -0.26 0.20 0.97 -0.75 4.35 4.52 2dayA16 LEU 46 HB2 -1.11 0.01 0.05 -0.04 1.64 0.54 2dayA16 LEU 46 HB3 -0.28 0.01 0.02 -0.04 1.64 1.35 2dayA16 LEU 46 HG -0.34 -0.05 -0.33 -0.04 1.64 0.88 2dayA16 LEU 46 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.80 2dayA16 LEU 46 HD23 -0.20 0.08 0.02 -0.04 0.89 0.75 2dayA16 HIS 47 H -0.32 0.26 0.21 -0.55 8.41 8.02 2dayA16 HIS 47 HA -0.01 0.17 0.70 -0.75 4.63 4.74 2dayA16 HIS 47 HB2 0.01 0.10 0.13 -0.04 3.26 3.46 2dayA16 HIS 47 HB3 -0.04 -0.00 -0.23 -0.04 3.20 2.89 2dayA16 HIS 47 HD2 -0.04 0.01 -0.11 -0.04 6.97 6.77 2dayA16 HIS 47 HE1 -0.00 0.01 -0.14 -0.04 7.75 7.57 2dayA16 PRO 48 HA 0.06 0.11 0.40 -0.51 4.44 4.50 2dayA16 PRO 48 HB2 0.08 -0.12 0.11 -0.04 2.28 2.32 2dayA16 PRO 48 HB3 0.08 0.13 0.06 -0.04 2.02 2.24 2dayA16 PRO 48 HG2 0.11 -0.02 0.17 -0.04 2.03 2.25 2dayA16 PRO 48 HG3 0.09 0.03 0.08 -0.04 2.03 2.19 2dayA16 PRO 48 HD2 0.19 0.23 0.30 -0.04 3.68 4.36 2dayA16 PRO 48 HD3 0.14 0.12 0.15 -0.04 3.65 4.01 2dayA16 ALA 49 H 0.01 0.30 0.24 -0.55 8.40 8.41 2dayA16 ALA 49 HA 0.21 0.14 0.54 -0.75 4.34 4.47 2dayA16 ALA 49 HB3 0.03 0.02 0.17 -0.04 1.41 1.59 2dayA16 THR 50 H 0.07 0.06 -0.84 -0.55 8.28 7.02 2dayA16 THR 50 HA 0.03 0.22 0.80 -0.75 4.39 4.69 2dayA16 THR 50 HB 0.03 -0.01 0.03 -0.04 4.32 4.32 2dayA16 THR 50 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.16 2dayA16 ALA 51 H 0.05 0.05 -0.01 -0.55 8.40 7.95 2dayA16 ALA 51 HA 0.02 0.02 0.34 -0.75 4.34 3.97 2dayA16 ALA 51 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 2dayA16 GLU 52 H 0.02 0.01 0.13 -0.55 8.60 8.21 2dayA16 GLU 52 HA 0.01 0.26 0.79 -0.75 4.29 4.60 2dayA16 GLU 52 HB2 0.01 -0.08 0.17 -0.04 2.09 2.14 2dayA16 GLU 52 HB3 0.01 0.01 0.02 -0.04 1.99 1.99 2dayA16 GLU 52 HG2 0.01 0.09 -0.02 -0.04 2.34 2.38 2dayA16 GLU 52 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.28 2dayA16 ASP 53 H 0.01 0.07 0.12 -0.55 8.40 8.06 2dayA16 ASP 53 HA 0.00 0.18 0.69 -0.75 4.63 4.75 2dayA16 ASP 53 HB2 0.00 0.04 -0.04 -0.04 2.71 2.68 2dayA16 ASP 53 HB3 0.00 0.10 -0.15 -0.04 2.70 2.62 2dayA16 GLN 54 H -0.00 0.25 0.10 -0.55 8.47 8.27 2dayA16 GLN 54 HA 0.01 0.07 0.96 -0.75 4.36 4.66 2dayA16 GLN 54 HB2 -0.01 0.03 0.05 -0.04 2.15 2.18 2dayA16 GLN 54 HB3 0.03 0.22 -0.01 -0.04 2.02 2.22 2dayA16 GLN 54 HG2 0.02 -0.01 -0.12 -0.04 2.40 2.25 2dayA16 GLN 54 HG3 0.00 -0.13 -0.35 -0.04 2.39 1.88 2dayA16 GLN 54 HE21 -0.01 -0.04 -0.17 -0.04 6.97 6.71 2dayA16 GLN 54 HE22 -0.08 0.06 -0.07 -0.04 7.69 7.55 2dayA16 ASP 55 H 0.02 -0.06 0.18 -0.55 8.40 8.00 2dayA16 ASP 55 HA 0.01 0.25 0.91 -0.75 4.63 5.04 2dayA16 ASP 55 HB2 0.01 0.04 0.03 -0.04 2.71 2.75 2dayA16 ASP 55 HB3 0.01 0.02 -0.14 -0.04 2.70 2.55 2dayA16 SER 56 H 0.03 -0.13 0.23 -0.55 8.46 8.04 2dayA16 SER 56 HA 0.05 0.27 0.97 -0.75 4.49 5.02 2dayA16 SER 56 HB2 0.02 0.03 0.01 -0.04 3.95 3.96 2dayA16 SER 56 HB3 0.02 -0.09 0.17 -0.04 3.93 3.99 2dayA16 GLN 57 H 0.03 -0.10 0.21 -0.55 8.47 8.07 2dayA16 GLN 57 HA -0.01 0.12 0.51 -0.75 4.36 4.23 2dayA16 GLN 57 HB2 0.00 -0.04 0.18 -0.04 2.15 2.26 2dayA16 GLN 57 HB3 0.02 0.00 0.04 -0.04 2.02 2.04 2dayA16 GLN 57 HG2 -0.05 0.01 0.12 -0.04 2.40 2.44 2dayA16 GLN 57 HG3 -0.04 0.02 0.11 -0.04 2.39 2.44 2dayA16 GLN 57 HE21 -0.02 0.01 0.05 -0.04 6.97 6.96 2dayA16 GLN 57 HE22 -0.01 0.00 0.03 -0.04 7.69 7.67 2dayA16 TYR 58 H -0.13 0.24 0.24 -0.55 8.29 8.09 2dayA16 TYR 58 HA -0.00 0.05 0.39 -0.75 4.56 4.25 2dayA16 TYR 58 HB2 -0.02 -0.02 0.06 -0.04 3.06 3.04 2dayA16 TYR 58 HB3 -0.01 0.21 -0.45 -0.04 2.98 2.69 2dayA16 TYR 58 HD2 0.00 0.08 -0.27 -0.04 7.15 6.92 2dayA16 TYR 58 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 2dayA16 VAL 59 H 0.26 0.24 0.11 -0.55 8.24 8.30 2dayA16 VAL 59 HA 0.07 0.07 0.51 -0.75 4.13 4.03 2dayA16 VAL 59 HB -0.02 0.09 0.00 -0.04 2.12 2.15 2dayA16 VAL 59 HG13 0.08 -0.01 -0.01 -0.04 0.97 0.99 2dayA16 VAL 59 HG23 0.09 0.05 -0.05 -0.04 0.95 1.00 2dayA16 CYS 60 H 0.20 0.39 0.27 -0.55 8.50 8.81 2dayA16 CYS 60 HA 0.11 0.23 0.87 -0.75 4.58 5.04 2dayA16 CYS 60 HB2 0.11 -0.08 -0.22 -0.04 2.97 2.74 2dayA16 CYS 60 HB3 0.08 -0.03 -0.00 -0.04 2.97 2.98 2dayA16 PHE 61 H -0.14 0.44 0.34 -0.55 8.34 8.43 2dayA16 PHE 61 HA 0.04 0.26 0.82 -0.75 4.62 4.99 2dayA16 PHE 61 HB2 0.03 0.01 0.04 -0.04 3.15 3.19 2dayA16 PHE 61 HB3 0.03 -0.02 -0.23 -0.04 3.06 2.80 2dayA16 PHE 61 HD2 0.02 0.04 -0.44 -0.04 7.28 6.86 2dayA16 PHE 61 HE2 -0.00 -0.00 -0.19 -0.04 7.38 7.15 2dayA16 PHE 61 HZ -0.02 0.00 -0.11 -0.04 7.32 7.15 2dayA16 THR 62 H 0.22 0.46 0.21 -0.55 8.28 8.62 2dayA16 THR 62 HA -0.04 0.35 1.10 -0.75 4.39 5.04 2dayA16 THR 62 HB 0.09 -0.08 0.16 -0.04 4.32 4.45 2dayA16 THR 62 HG23 0.10 0.02 -0.12 -0.04 1.22 1.17 2dayA16 LEU 63 H 0.01 0.67 0.37 -0.55 8.37 8.88 2dayA16 LEU 63 HA 0.29 0.14 0.77 -0.75 4.35 4.79 2dayA16 LEU 63 HB2 0.20 0.00 0.04 -0.04 1.64 1.84 2dayA16 LEU 63 HB3 0.06 -0.03 0.05 -0.04 1.64 1.68 2dayA16 LEU 63 HG 0.25 0.01 -0.06 -0.04 1.64 1.80 2dayA16 LEU 63 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.94 2dayA16 LEU 63 HD23 0.06 -0.00 -0.31 -0.04 0.89 0.59 2dayA16 VAL 64 H 0.12 0.79 0.42 -0.55 8.24 9.03 2dayA16 VAL 64 HA 0.06 0.40 1.14 -0.75 4.13 4.98 2dayA16 VAL 64 HB 0.10 -0.04 0.14 -0.04 2.12 2.27 2dayA16 VAL 64 HG13 0.08 0.01 -0.13 -0.04 0.97 0.89 2dayA16 VAL 64 HG23 0.23 0.01 -0.16 -0.04 0.95 0.99 2dayA16 LEU 65 H -0.07 0.65 0.25 -0.55 8.37 8.66 2dayA16 LEU 65 HA 0.00 0.24 0.81 -0.75 4.35 4.64 2dayA16 LEU 65 HB2 -0.06 -0.04 0.14 -0.04 1.64 1.64 2dayA16 LEU 65 HB3 -0.02 -0.03 -0.09 -0.04 1.64 1.45 2dayA16 LEU 65 HG -0.00 0.03 -0.27 -0.04 1.64 1.36 2dayA16 LEU 65 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.76 2dayA16 LEU 65 HD23 0.02 0.01 -0.18 -0.04 0.89 0.70 2dayA16 GLN 66 H 0.01 0.62 0.11 -0.55 8.47 8.66 2dayA16 GLN 66 HA -0.00 0.25 0.91 -0.75 4.36 4.77 2dayA16 GLN 66 HB2 0.03 0.05 0.06 -0.04 2.15 2.25 2dayA16 GLN 66 HB3 0.04 -0.12 0.25 -0.04 2.02 2.16 2dayA16 GLN 66 HG2 0.06 0.05 -0.14 -0.04 2.40 2.33 2dayA16 GLN 66 HG3 0.04 0.01 -0.05 -0.04 2.39 2.34 2dayA16 GLN 66 HE21 0.05 0.02 -0.05 -0.04 6.97 6.94 2dayA16 GLN 66 HE22 0.05 -0.02 -0.03 -0.04 7.69 7.64 2dayA16 VAL 67 H -0.02 0.35 0.08 -0.55 8.24 8.10 2dayA16 VAL 67 HA 0.02 0.08 0.62 -0.75 4.13 4.09 2dayA16 VAL 67 HB -0.26 -0.04 0.15 -0.04 2.12 1.92 2dayA16 VAL 67 HG13 -0.79 0.02 -0.05 -0.04 0.97 0.11 2dayA16 VAL 67 HG23 -0.29 -0.01 -0.08 -0.04 0.95 0.52 2dayA16 PRO 68 HA 0.16 0.09 0.39 -0.51 4.44 4.57 2dayA16 PRO 68 HB2 0.11 -0.16 0.07 -0.04 2.28 2.26 2dayA16 PRO 68 HB3 0.10 0.10 0.11 -0.04 2.02 2.29 2dayA16 PRO 68 HG2 0.19 -0.18 -0.13 -0.04 2.03 1.87 2dayA16 PRO 68 HG3 0.11 0.17 -0.04 -0.04 2.03 2.23 2dayA16 PRO 68 HD2 0.19 0.06 0.07 -0.04 3.68 3.96 2dayA16 PRO 68 HD3 0.10 0.39 0.33 -0.04 3.65 4.43 2dayA16 ALA 69 H 0.11 0.13 0.13 -0.55 8.40 8.22 2dayA16 ALA 69 HA -0.07 0.14 0.42 -0.75 4.34 4.07 2dayA16 ALA 69 HB3 -0.11 0.01 0.06 -0.04 1.41 1.33 2dayA16 GLU 70 H 0.01 0.01 -0.08 -0.55 8.60 8.00 2dayA16 GLU 70 HA -0.10 0.09 0.32 -0.75 4.29 3.85 2dayA16 GLU 70 HB2 0.06 -0.05 0.03 -0.04 2.09 2.08 2dayA16 GLU 70 HB3 0.07 -0.05 -0.15 -0.04 1.99 1.83 2dayA16 GLU 70 HG2 -0.05 -0.03 0.03 -0.04 2.34 2.26 2dayA16 GLU 70 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.30 2dayA16 TYR 71 H 0.26 0.01 -0.51 -0.55 8.29 7.50 2dayA16 TYR 71 HA 0.12 0.04 0.05 -0.75 4.56 4.02 2dayA16 TYR 71 HB2 0.14 0.02 -0.02 -0.04 3.06 3.16 2dayA16 TYR 71 HB3 0.39 0.22 -0.08 -0.04 2.98 3.47 2dayA16 TYR 71 HD2 0.21 0.04 -0.22 -0.04 7.15 7.15 2dayA16 TYR 71 HE2 -0.04 -0.09 -0.05 -0.04 6.85 6.64 2dayA16 PRO 72 HA -1.56 0.12 0.32 -0.51 4.44 2.81 2dayA16 PRO 72 HB2 -0.41 -0.13 -0.09 -0.04 2.28 1.61 2dayA16 PRO 72 HB3 -0.79 0.00 -0.04 -0.04 2.02 1.15 2dayA16 PRO 72 HG2 -0.35 0.08 0.04 -0.04 2.03 1.76 2dayA16 PRO 72 HG3 -0.19 0.05 -0.04 -0.04 2.03 1.81 2dayA16 PRO 72 HD2 -0.00 0.23 0.42 -0.04 3.68 4.29 2dayA16 PRO 72 HD3 0.16 -0.20 0.28 -0.04 3.65 3.85 2dayA16 HIS 73 H -0.15 0.38 -0.12 -0.55 8.41 7.98 2dayA16 HIS 73 HA -0.07 0.01 0.28 -0.75 4.63 4.10 2dayA16 HIS 73 HB2 -0.04 0.03 -0.14 -0.04 3.26 3.06 2dayA16 HIS 73 HB3 -0.04 -0.04 -0.06 -0.04 3.20 3.02 2dayA16 HIS 73 HD2 -0.10 0.36 0.08 -0.04 6.97 7.27 2dayA16 HIS 73 HE1 -0.04 -0.02 0.03 -0.04 7.75 7.67 2dayA16 GLU 74 H 0.11 -0.07 -0.89 -0.55 8.60 7.21 2dayA16 GLU 74 HA 0.05 0.19 0.84 -0.75 4.29 4.62 2dayA16 GLU 74 HB2 0.07 -0.07 -0.08 -0.04 2.09 1.97 2dayA16 GLU 74 HB3 0.12 -0.09 -0.11 -0.04 1.99 1.87 2dayA16 GLU 74 HG2 0.06 -0.03 0.00 -0.04 2.34 2.34 2dayA16 GLU 74 HG3 0.06 -0.01 0.12 -0.04 2.34 2.47 2dayA16 VAL 75 H 0.05 0.09 0.12 -0.55 8.24 7.96 2dayA16 VAL 75 HA 0.09 0.18 0.60 -0.75 4.13 4.24 2dayA16 VAL 75 HB 0.04 0.08 0.01 -0.04 2.12 2.21 2dayA16 VAL 75 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 2dayA16 VAL 75 HG23 0.03 -0.02 -0.00 -0.04 0.95 0.92 2dayA16 PRO 76 HA 0.09 0.21 0.46 -0.51 4.44 4.69 2dayA16 PRO 76 HB2 0.04 -0.01 -0.26 -0.04 2.28 2.01 2dayA16 PRO 76 HB3 0.05 -0.03 -0.12 -0.04 2.02 1.88 2dayA16 PRO 76 HG2 0.08 0.04 0.03 -0.04 2.03 2.14 2dayA16 PRO 76 HG3 0.16 -0.05 0.01 -0.04 2.03 2.11 2dayA16 PRO 76 HD2 0.11 0.08 0.18 -0.04 3.68 4.00 2dayA16 PRO 76 HD3 0.30 0.18 0.20 -0.04 3.65 4.30 2dayA16 GLN 77 H 0.05 0.39 0.30 -0.55 8.47 8.66 2dayA16 GLN 77 HA 0.03 0.02 0.45 -0.75 4.36 4.11 2dayA16 GLN 77 HB2 0.04 -0.01 0.25 -0.04 2.15 2.38 2dayA16 GLN 77 HB3 0.03 0.03 -0.01 -0.04 2.02 2.03 2dayA16 GLN 77 HG2 0.04 0.04 0.13 -0.04 2.40 2.58 2dayA16 GLN 77 HG3 0.03 -0.03 0.06 -0.04 2.39 2.41 2dayA16 GLN 77 HE21 0.03 -0.00 0.03 -0.04 6.97 6.98 2dayA16 GLN 77 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 2dayA16 ILE 78 H 0.01 0.13 0.23 -0.55 8.25 8.07 2dayA16 ILE 78 HA 0.02 0.15 0.70 -0.75 4.18 4.30 2dayA16 ILE 78 HB -0.01 -0.04 0.14 -0.04 1.89 1.94 2dayA16 ILE 78 HG12 0.01 -0.04 -0.09 -0.04 1.49 1.32 2dayA16 ILE 78 HG13 0.02 -0.01 -0.13 -0.04 1.21 1.05 2dayA16 ILE 78 HG23 -0.00 -0.01 -0.17 -0.04 0.93 0.70 2dayA16 ILE 78 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.80 2dayA16 SER 79 H 0.04 0.51 0.35 -0.55 8.46 8.81 2dayA16 SER 79 HA 0.02 0.11 0.83 -0.75 4.49 4.69 2dayA16 SER 79 HB2 0.05 0.02 0.03 -0.04 3.95 4.02 2dayA16 SER 79 HB3 0.04 -0.01 0.03 -0.04 3.93 3.95 2dayA16 ILE 80 H 0.01 0.17 0.17 -0.55 8.25 8.05 2dayA16 ILE 80 HA 0.12 0.38 1.11 -0.75 4.18 5.04 2dayA16 ILE 80 HB -0.05 -0.04 0.07 -0.04 1.89 1.83 2dayA16 ILE 80 HG12 -0.33 0.04 -0.16 -0.04 1.49 1.00 2dayA16 ILE 80 HG13 -0.10 -0.08 -0.37 -0.04 1.21 0.61 2dayA16 ILE 80 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 2dayA16 ILE 80 HD13 -0.39 -0.01 -0.11 -0.04 0.88 0.33 2dayA16 ARG 81 H 0.16 0.62 0.34 -0.55 8.46 9.02 2dayA16 ARG 81 HA 0.06 0.17 0.95 -0.75 4.34 4.76 2dayA16 ARG 81 HB2 0.07 -0.01 0.04 -0.04 1.90 1.97 2dayA16 ARG 81 HB3 0.04 -0.03 0.08 -0.04 1.80 1.85 2dayA16 ARG 81 HG2 0.10 -0.02 -0.28 -0.04 1.67 1.43 2dayA16 ARG 81 HG3 0.10 0.01 -0.10 -0.04 1.67 1.65 2dayA16 ARG 81 HD2 0.05 0.04 -0.09 -0.04 3.22 3.18 2dayA16 ARG 81 HD3 0.09 0.01 -0.14 -0.04 3.22 3.14 2dayA16 ASN 82 H 0.04 0.12 0.14 -0.55 8.53 8.30 2dayA16 ASN 82 HA 0.04 0.03 0.32 -0.75 4.76 4.40 2dayA16 ASN 82 HB2 0.03 -0.01 0.06 -0.04 2.88 2.92 2dayA16 ASN 82 HB3 0.05 0.04 -0.06 -0.04 2.79 2.77 2dayA16 ASN 82 HD21 0.05 0.00 0.06 -0.04 7.03 7.11 2dayA16 ASN 82 HD22 0.06 -0.01 0.04 -0.04 7.74 7.80 2dayA16 PRO 83 HA 0.13 0.11 0.48 -0.51 4.44 4.66 2dayA16 PRO 83 HB2 0.02 0.00 0.06 -0.04 2.28 2.32 2dayA16 PRO 83 HB3 0.02 0.00 -0.05 -0.04 2.02 1.95 2dayA16 PRO 83 HG2 0.02 0.01 0.04 -0.04 2.03 2.06 2dayA16 PRO 83 HG3 0.02 0.06 -0.05 -0.04 2.03 2.02 2dayA16 PRO 83 HD2 0.04 0.04 0.02 -0.04 3.68 3.73 2dayA16 PRO 83 HD3 0.05 0.04 -0.50 -0.04 3.65 3.20 2dayA16 ARG 84 H 0.12 0.61 0.55 -0.55 8.46 9.18 2dayA16 ARG 84 HA 0.04 0.13 0.87 -0.75 4.34 4.62 2dayA16 ARG 84 HB2 0.11 0.06 0.06 -0.04 1.90 2.09 2dayA16 ARG 84 HB3 0.18 -0.03 0.12 -0.04 1.80 2.03 2dayA16 ARG 84 HG2 0.03 -0.02 0.10 -0.04 1.67 1.73 2dayA16 ARG 84 HG3 0.12 0.00 0.01 -0.04 1.67 1.76 2dayA16 ARG 84 HD2 0.02 -0.00 -0.07 -0.04 3.22 3.13 2dayA16 ARG 84 HD3 -0.17 0.02 -0.03 -0.04 3.22 3.00 2dayA16 GLY 85 H -0.04 0.17 0.14 -0.55 8.43 8.15 2dayA16 GLY 85 HA2 -0.12 0.04 0.49 -0.51 4.01 3.90 2dayA16 GLY 85 HA3 -0.05 0.09 0.83 -0.51 4.01 4.38 2dayA16 LEU 86 H 0.04 0.30 -0.69 -0.55 8.37 7.47 2dayA16 LEU 86 HA 0.01 0.06 0.48 -0.75 4.35 4.15 2dayA16 LEU 86 HB2 0.01 0.03 -0.14 -0.04 1.64 1.50 2dayA16 LEU 86 HB3 -0.01 -0.09 -0.05 -0.04 1.64 1.45 2dayA16 LEU 86 HG 0.09 0.02 -0.12 -0.04 1.64 1.60 2dayA16 LEU 86 HD13 0.08 0.01 -0.17 -0.04 0.93 0.81 2dayA16 LEU 86 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 2dayA16 SER 87 H -0.00 0.08 0.16 -0.55 8.46 8.15 2dayA16 SER 87 HA -0.00 0.27 0.74 -0.75 4.49 4.74 2dayA16 SER 87 HB2 -0.00 -0.11 0.10 -0.04 3.95 3.90 2dayA16 SER 87 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.99 2dayA16 ASP 88 H -0.00 0.22 0.14 -0.55 8.40 8.21 2dayA16 ASP 88 HA 0.00 0.12 0.32 -0.75 4.63 4.31 2dayA16 ASP 88 HB2 -0.00 0.06 0.16 -0.04 2.71 2.89 2dayA16 ASP 88 HB3 -0.00 -0.06 0.12 -0.04 2.70 2.71 2dayA16 GLU 89 H 0.01 0.07 -0.18 -0.55 8.60 7.96 2dayA16 GLU 89 HA 0.07 0.09 0.36 -0.75 4.29 4.05 2dayA16 GLU 89 HB2 0.02 -0.00 0.10 -0.04 2.09 2.16 2dayA16 GLU 89 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 2dayA16 GLU 89 HG2 0.04 0.03 -0.08 -0.04 2.34 2.29 2dayA16 GLU 89 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 2dayA16 GLN 90 H 0.01 -0.01 -0.22 -0.55 8.47 7.71 2dayA16 GLN 90 HA -0.01 0.07 0.33 -0.75 4.36 4.00 2dayA16 GLN 90 HB2 -0.01 -0.05 0.19 -0.04 2.15 2.24 2dayA16 GLN 90 HB3 -0.01 0.09 -0.02 -0.04 2.02 2.04 2dayA16 GLN 90 HG2 -0.00 0.09 0.03 -0.04 2.40 2.48 2dayA16 GLN 90 HG3 0.00 -0.09 0.09 -0.04 2.39 2.35 2dayA16 GLN 90 HE21 -0.00 -0.07 0.11 -0.04 6.97 6.96 2dayA16 GLN 90 HE22 0.00 0.16 0.07 -0.04 7.69 7.87 2dayA16 ILE 91 H -0.02 0.59 -0.13 -0.55 8.25 8.15 2dayA16 ILE 91 HA -0.13 0.00 0.24 -0.75 4.18 3.53 2dayA16 ILE 91 HB -0.01 0.11 0.02 -0.04 1.89 1.96 2dayA16 ILE 91 HG12 -0.07 -0.02 -0.12 -0.04 1.49 1.24 2dayA16 ILE 91 HG13 -0.03 -0.05 -0.23 -0.04 1.21 0.86 2dayA16 ILE 91 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.69 2dayA16 ILE 91 HD13 -0.01 0.02 -0.26 -0.04 0.88 0.59 2dayA16 HIS 92 H 0.08 0.52 -0.32 -0.55 8.41 8.14 2dayA16 HIS 92 HA -0.04 -0.02 0.42 -0.75 4.63 4.24 2dayA16 HIS 92 HB2 -0.02 -0.01 0.12 -0.04 3.26 3.31 2dayA16 HIS 92 HB3 -0.02 0.23 0.23 -0.04 3.20 3.59 2dayA16 HIS 92 HD2 -0.02 -0.03 0.08 -0.04 6.97 6.96 2dayA16 HIS 92 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 2dayA16 THR 93 H -0.04 0.61 0.04 -0.55 8.28 8.33 2dayA16 THR 93 HA -0.28 -0.05 0.36 -0.75 4.39 3.66 2dayA16 THR 93 HB -0.06 0.12 0.07 -0.04 4.32 4.41 2dayA16 THR 93 HG23 -0.06 -0.02 -0.01 -0.04 1.22 1.09 2dayA16 ILE 94 H -0.11 0.49 -0.48 -0.55 8.25 7.60 2dayA16 ILE 94 HA -0.08 0.02 0.41 -0.75 4.18 3.78 2dayA16 ILE 94 HB -0.22 0.18 0.02 -0.04 1.89 1.83 2dayA16 ILE 94 HG12 -0.10 -0.02 -0.12 -0.04 1.49 1.21 2dayA16 ILE 94 HG13 -0.11 0.21 -0.11 -0.04 1.21 1.16 2dayA16 ILE 94 HG23 -0.21 -0.03 -0.02 -0.04 0.93 0.62 2dayA16 ILE 94 HD13 -0.30 -0.04 -0.19 -0.04 0.88 0.31 2dayA16 LEU 95 H -0.11 0.54 -0.19 -0.55 8.37 8.07 2dayA16 LEU 95 HA -0.06 0.07 0.62 -0.75 4.35 4.22 2dayA16 LEU 95 HB2 0.03 0.05 0.26 -0.04 1.64 1.94 2dayA16 LEU 95 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 2dayA16 LEU 95 HG -0.05 0.24 0.01 -0.04 1.64 1.80 2dayA16 LEU 95 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 2dayA16 LEU 95 HD23 -0.05 -0.02 -0.16 -0.04 0.89 0.62 2dayA16 GLN 96 H -0.21 0.65 0.15 -0.55 8.47 8.51 2dayA16 GLN 96 HA -0.09 0.01 0.35 -0.75 4.36 3.88 2dayA16 GLN 96 HB2 -0.05 -0.01 0.04 -0.04 2.15 2.08 2dayA16 GLN 96 HB3 -0.22 -0.03 0.08 -0.04 2.02 1.81 2dayA16 GLN 96 HG2 -0.77 0.11 -0.21 -0.04 2.40 1.50 2dayA16 GLN 96 HG3 -0.21 0.18 0.03 -0.04 2.39 2.35 2dayA16 GLN 96 HE21 -0.05 -0.02 -0.04 -0.04 6.97 6.82 2dayA16 GLN 96 HE22 -0.04 0.03 -0.11 -0.04 7.69 7.52 2dayA16 VAL 97 H -0.08 0.24 -0.78 -0.55 8.24 7.07 2dayA16 VAL 97 HA 0.10 0.08 0.58 -0.75 4.13 4.13 2dayA16 VAL 97 HB -0.03 0.03 0.14 -0.04 2.12 2.23 2dayA16 VAL 97 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 2dayA16 VAL 97 HG23 -0.03 -0.05 -0.00 -0.04 0.95 0.83 2dayA16 LEU 98 H -0.03 0.43 0.00 -0.55 8.37 8.24 2dayA16 LEU 98 HA 0.01 -0.02 0.33 -0.75 4.35 3.92 2dayA16 LEU 98 HB2 -0.02 0.14 0.18 -0.04 1.64 1.90 2dayA16 LEU 98 HB3 0.00 -0.07 0.03 -0.04 1.64 1.57 2dayA16 LEU 98 HG -0.01 0.11 0.15 -0.04 1.64 1.86 2dayA16 LEU 98 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2dayA16 LEU 98 HD23 0.02 -0.05 0.03 -0.04 0.89 0.84 2dayA16 GLY 99 H -0.07 0.44 -0.75 -0.55 8.43 7.50 2dayA16 GLY 99 HA2 -0.07 0.01 0.37 -0.51 4.01 3.81 2dayA16 GLY 99 HA3 -0.20 0.08 0.23 -0.51 4.01 3.61 2dayA16 HIS 100 H -0.14 0.51 -0.08 -0.55 8.41 8.16 2dayA16 HIS 100 HA 0.00 0.02 0.55 -0.75 4.63 4.45 2dayA16 HIS 100 HB2 -0.01 0.10 0.12 -0.04 3.26 3.44 2dayA16 HIS 100 HB3 -0.00 -0.05 0.06 -0.04 3.20 3.17 2dayA16 HIS 100 HD2 -0.02 0.14 0.25 -0.04 6.97 7.30 2dayA16 HIS 100 HE1 0.00 -0.04 0.02 -0.04 7.75 7.68 2dayA16 VAL 101 H 0.07 0.40 -0.21 -0.55 8.24 7.95 2dayA16 VAL 101 HA 0.05 0.03 0.27 -0.75 4.13 3.72 2dayA16 VAL 101 HB 0.03 0.15 0.05 -0.04 2.12 2.30 2dayA16 VAL 101 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 2dayA16 VAL 101 HG23 0.04 0.01 -0.09 -0.04 0.95 0.87 2dayA16 ALA 102 H 0.03 0.31 -0.73 -0.55 8.40 7.46 2dayA16 ALA 102 HA 0.04 0.04 0.48 -0.75 4.34 4.15 2dayA16 ALA 102 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2dayA16 LYS 103 H 0.02 0.32 0.07 -0.55 8.42 8.27 2dayA16 LYS 103 HA 0.01 0.03 0.41 -0.75 4.32 4.02 2dayA16 LYS 103 HB2 0.03 -0.01 0.05 -0.04 1.87 1.90 2dayA16 LYS 103 HB3 0.02 -0.01 0.16 -0.04 1.79 1.92 2dayA16 LYS 103 HG2 0.06 0.08 0.35 -0.04 1.46 1.91 2dayA16 LYS 103 HG3 0.08 0.03 0.09 -0.04 1.46 1.62 2dayA16 LYS 103 HD2 0.05 -0.00 0.04 -0.04 1.69 1.74 2dayA16 LYS 103 HD3 0.28 -0.05 0.07 -0.04 1.68 1.94 2dayA16 LYS 103 HE2 0.09 0.01 -0.01 -0.04 2.99 3.04 2dayA16 LYS 103 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 2dayA16 ALA 104 H 0.04 0.64 -0.18 -0.55 8.40 8.36 2dayA16 ALA 104 HA 0.02 0.01 0.37 -0.75 4.34 3.98 2dayA16 ALA 104 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 2dayA16 GLY 105 H 0.01 0.33 -1.00 -0.55 8.43 7.22 2dayA16 GLY 105 HA2 0.00 0.13 0.86 -0.51 4.01 4.49 2dayA16 GLY 105 HA3 0.01 -0.05 0.31 -0.51 4.01 3.77 2dayA16 LEU 106 H -0.02 0.41 -0.09 -0.55 8.37 8.13 2dayA16 LEU 106 HA -0.10 0.02 0.41 -0.75 4.35 3.92 2dayA16 LEU 106 HB2 -0.03 0.18 0.19 -0.04 1.64 1.93 2dayA16 LEU 106 HB3 -0.07 -0.05 -0.05 -0.04 1.64 1.43 2dayA16 LEU 106 HG -0.02 0.02 -0.13 -0.04 1.64 1.47 2dayA16 LEU 106 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 2dayA16 LEU 106 HD23 -0.07 -0.09 -0.25 -0.04 0.89 0.44 2dayA16 GLY 107 H -0.19 0.14 -0.00 -0.55 8.43 7.82 2dayA16 GLY 107 HA2 -0.18 -0.05 0.32 -0.51 4.01 3.58 2dayA16 GLY 107 HA3 -0.10 0.22 0.74 -0.51 4.01 4.36 2dayA16 THR 108 H -0.10 0.47 -0.40 -0.55 8.28 7.70 2dayA16 THR 108 HA -0.07 0.07 0.71 -0.75 4.39 4.34 2dayA16 THR 108 HB -0.03 -0.18 0.15 -0.04 4.32 4.22 2dayA16 THR 108 HG23 -0.04 -0.02 -0.29 -0.04 1.22 0.83 2dayA16 ALA 109 H -0.01 0.10 0.11 -0.55 8.40 8.06 2dayA16 ALA 109 HA 0.09 -0.10 0.36 -0.75 4.34 3.94 2dayA16 ALA 109 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 2dayA16 MET 110 H 0.17 -0.14 0.25 -0.55 8.47 8.19 2dayA16 MET 110 HA 0.08 0.27 0.92 -0.75 4.52 5.03 2dayA16 MET 110 HB2 0.08 -0.03 0.00 -0.04 2.15 2.17 2dayA16 MET 110 HB3 0.03 0.36 -0.02 -0.04 2.03 2.36 2dayA16 MET 110 HG2 0.08 0.09 0.06 -0.04 2.63 2.81 2dayA16 MET 110 HG3 0.27 -0.23 0.11 -0.04 2.56 2.67 2dayA16 MET 110 HE3 -0.13 0.09 -0.08 -0.04 2.10 1.94 2dayA16 LEU 111 H 0.16 -0.00 0.17 -0.55 8.37 8.15 2dayA16 LEU 111 HA 0.06 0.10 0.31 -0.75 4.35 4.08 2dayA16 LEU 111 HB2 0.10 -0.10 0.08 -0.04 1.64 1.68 2dayA16 LEU 111 HB3 0.04 0.10 -0.02 -0.04 1.64 1.72 2dayA16 LEU 111 HG 0.08 -0.10 0.14 -0.04 1.64 1.72 2dayA16 LEU 111 HD13 -0.09 0.01 0.01 -0.04 0.93 0.82 2dayA16 LEU 111 HD23 -0.06 0.03 -0.01 -0.04 0.89 0.81 2dayA16 TYR 112 H 0.21 0.03 -0.25 -0.55 8.29 7.73 2dayA16 TYR 112 HA 0.11 0.06 0.27 -0.75 4.56 4.24 2dayA16 TYR 112 HB2 0.06 -0.03 0.01 -0.04 3.06 3.06 2dayA16 TYR 112 HB3 0.05 -0.01 -0.06 -0.04 2.98 2.92 2dayA16 TYR 112 HD2 0.07 -0.01 -0.15 -0.04 7.15 7.03 2dayA16 TYR 112 HE2 0.01 0.02 -0.05 -0.04 6.85 6.79 2dayA16 GLU 113 H 0.21 0.07 -0.34 -0.55 8.60 7.99 2dayA16 GLU 113 HA 0.08 0.02 0.35 -0.75 4.29 3.98 2dayA16 GLU 113 HB2 0.12 -0.02 0.10 -0.04 2.09 2.25 2dayA16 GLU 113 HB3 0.07 0.07 0.10 -0.04 1.99 2.19 2dayA16 GLU 113 HG2 0.05 -0.05 -0.06 -0.04 2.34 2.24 2dayA16 GLU 113 HG3 0.09 -0.03 0.01 -0.04 2.34 2.36 2dayA16 LEU 114 H 0.05 0.63 -0.05 -0.55 8.37 8.46 2dayA16 LEU 114 HA 0.02 -0.01 0.29 -0.75 4.35 3.89 2dayA16 LEU 114 HB2 0.03 0.06 0.09 -0.04 1.64 1.78 2dayA16 LEU 114 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.51 2dayA16 LEU 114 HG 0.05 0.07 -0.13 -0.04 1.64 1.58 2dayA16 LEU 114 HD13 0.07 -0.04 -0.18 -0.04 0.93 0.74 2dayA16 LEU 114 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 2dayA16 ILE 115 H -0.03 0.64 -0.13 -0.55 8.25 8.17 2dayA16 ILE 115 HA -0.07 -0.05 0.30 -0.75 4.18 3.60 2dayA16 ILE 115 HB -0.19 0.15 0.08 -0.04 1.89 1.88 2dayA16 ILE 115 HG12 -0.15 -0.02 -0.06 -0.04 1.49 1.22 2dayA16 ILE 115 HG13 -0.06 0.03 0.01 -0.04 1.21 1.15 2dayA16 ILE 115 HG23 -0.35 -0.01 -0.15 -0.04 0.93 0.37 2dayA16 ILE 115 HD13 -0.09 -0.05 -0.21 -0.04 0.88 0.50 2dayA16 GLU 116 H -0.14 0.52 -0.18 -0.55 8.60 8.25 2dayA16 GLU 116 HA -0.11 -0.05 0.36 -0.75 4.29 3.74 2dayA16 GLU 116 HB2 -0.07 0.20 0.22 -0.04 2.09 2.39 2dayA16 GLU 116 HB3 -0.05 -0.07 -0.01 -0.04 1.99 1.82 2dayA16 GLU 116 HG2 -0.43 0.08 0.06 -0.04 2.34 2.01 2dayA16 GLU 116 HG3 -0.21 -0.07 -0.03 -0.04 2.34 2.00 2dayA16 LYS 117 H -0.03 0.63 -0.15 -0.55 8.42 8.32 2dayA16 LYS 117 HA -0.00 -0.02 0.35 -0.75 4.32 3.89 2dayA16 LYS 117 HB2 0.01 0.07 0.09 -0.04 1.87 2.00 2dayA16 LYS 117 HB3 0.01 -0.03 0.12 -0.04 1.79 1.84 2dayA16 LYS 117 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.41 2dayA16 LYS 117 HG3 0.02 -0.05 -0.06 -0.04 1.46 1.33 2dayA16 LYS 117 HD2 0.01 -0.04 -0.17 -0.04 1.69 1.46 2dayA16 LYS 117 HD3 0.01 -0.04 -0.11 -0.04 1.68 1.49 2dayA16 LYS 117 HE2 0.01 0.02 -0.05 -0.04 2.99 2.92 2dayA16 LYS 117 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.85 2dayA16 GLY 118 H 0.00 0.51 -0.03 -0.55 8.43 8.37 2dayA16 GLY 118 HA2 0.06 -0.05 0.32 -0.51 4.01 3.84 2dayA16 GLY 118 HA3 0.07 0.05 0.30 -0.51 4.01 3.92 2dayA16 LYS 119 H -0.04 0.37 -0.12 -0.55 8.42 8.08 2dayA16 LYS 119 HA -0.06 -0.08 0.35 -0.75 4.32 3.78 2dayA16 LYS 119 HB2 -0.05 0.22 0.13 -0.04 1.87 2.13 2dayA16 LYS 119 HB3 -0.07 -0.05 0.05 -0.04 1.79 1.68 2dayA16 LYS 119 HG2 -0.13 -0.10 0.11 -0.04 1.46 1.30 2dayA16 LYS 119 HG3 -0.10 0.15 0.07 -0.04 1.46 1.54 2dayA16 LYS 119 HD2 -0.10 -0.02 0.05 -0.04 1.69 1.58 2dayA16 LYS 119 HD3 -0.12 -0.02 0.04 -0.04 1.68 1.53 2dayA16 LYS 119 HE2 -0.08 0.03 -0.00 -0.04 2.99 2.89 2dayA16 LYS 119 HE3 -0.05 0.01 0.02 -0.04 2.99 2.93 2dayA16 GLU 120 H -0.01 0.43 -0.25 -0.55 8.60 8.22 2dayA16 GLU 120 HA -0.00 -0.05 0.42 -0.75 4.29 3.91 2dayA16 GLU 120 HB2 -0.00 0.21 0.23 -0.04 2.09 2.49 2dayA16 GLU 120 HB3 0.00 -0.04 -0.03 -0.04 1.99 1.88 2dayA16 GLU 120 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.28 2dayA16 GLU 120 HG3 -0.01 0.06 0.04 -0.04 2.34 2.39 2dayA16 ILE 121 H 0.01 0.51 0.00 -0.55 8.25 8.23 2dayA16 ILE 121 HA 0.01 -0.04 0.29 -0.75 4.18 3.69 2dayA16 ILE 121 HB 0.04 0.04 0.14 -0.04 1.89 2.08 2dayA16 ILE 121 HG12 0.00 -0.05 -0.05 -0.04 1.49 1.35 2dayA16 ILE 121 HG13 0.01 0.20 -0.16 -0.04 1.21 1.23 2dayA16 ILE 121 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.65 2dayA16 ILE 121 HD13 0.01 -0.05 -0.05 -0.04 0.88 0.75 2dayA16 LEU 122 H 0.06 0.38 -0.19 -0.55 8.37 8.07 2dayA16 LEU 122 HA 0.06 -0.09 0.26 -0.75 4.35 3.82 2dayA16 LEU 122 HB2 0.04 0.23 0.01 -0.04 1.64 1.88 2dayA16 LEU 122 HB3 0.07 -0.16 -0.12 -0.04 1.64 1.39 2dayA16 LEU 122 HG 0.21 0.04 -0.13 -0.04 1.64 1.72 2dayA16 LEU 122 HD13 0.07 -0.03 -0.34 -0.04 0.93 0.59 2dayA16 LEU 122 HD23 0.18 -0.02 -0.11 -0.04 0.89 0.90 2dayA16 SER 123 H 0.02 0.37 -0.29 -0.55 8.46 8.02 2dayA16 SER 123 HA 0.02 -0.19 0.51 -0.75 4.49 4.08 2dayA16 SER 123 HB2 0.01 -0.12 0.08 -0.04 3.95 3.88 2dayA16 SER 123 HB3 0.01 0.16 0.17 -0.04 3.93 4.23 2dayA16 GLY 124 H 0.02 -0.04 0.20 -0.55 8.43 8.06 2dayA16 GLY 124 HA2 0.01 0.20 0.49 -0.51 4.01 4.20 2dayA16 GLY 124 HA3 0.01 -0.10 0.38 -0.51 4.01 3.80 2dayA16 PRO 125 HA 0.00 0.20 0.40 -0.51 4.44 4.54 2dayA16 PRO 125 HB2 0.00 0.01 0.04 -0.04 2.28 2.29 2dayA16 PRO 125 HB3 0.00 0.05 0.10 -0.04 2.02 2.14 2dayA16 PRO 125 HG2 0.00 0.00 -0.02 -0.04 2.03 1.98 2dayA16 PRO 125 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 2dayA16 PRO 125 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 2dayA16 PRO 125 HD3 0.00 0.22 0.19 -0.04 3.65 4.03 2dayA16 SER 126 H 0.01 -0.00 -0.78 -0.55 8.46 7.14 2dayA16 SER 126 HA 0.01 0.05 0.30 -0.75 4.49 4.09 2dayA16 SER 126 HB2 0.01 0.01 0.02 -0.04 3.95 3.95 2dayA16 SER 126 HB3 0.01 -0.04 0.04 -0.04 3.93 3.90 2dayA16 SER 127 H 0.01 0.24 -0.61 -0.55 8.46 7.56 2dayA16 SER 127 HA 0.01 0.09 0.81 -0.75 4.49 4.65 2dayA16 SER 127 HB2 0.01 0.09 0.07 -0.04 3.95 4.08 2dayA16 SER 127 HB3 0.01 -0.02 -0.03 -0.04 3.93 3.84 2dayA16 GLY 128 H 0.01 0.18 0.04 -0.55 8.43 8.10 2dayA16 GLY 128 HA2 0.01 -0.00 0.16 -0.51 4.01 3.67 2dayA16 GLY 128 HA3 0.01 0.25 0.67 -0.51 4.01 4.42