============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 7 1.000 11.667 48.362 24.660 -99.200 -91.000 PHE 13 1.000 5.962 29.008 23.436 -99.200 -91.000 PHE 29 1.000 12.294 50.279 29.606 -99.200 -91.000 TYR 50 0.840 6.704 49.553 16.561 -99.200 -91.000 PHE 52 1.000 16.132 47.821 22.685 -99.200 -91.000 TRP 57 1.040 18.621 32.088 15.388 -99.200 -91.000 TRP6 57 1.020 20.098 33.885 15.003 -99.200 -91.000 TRP 105 1.040 24.634 37.304 22.789 -99.200 -91.000 TRP6 105 1.020 26.530 38.570 22.171 -99.200 -91.000 PHE 110 1.000 15.055 37.539 28.110 -99.200 -91.000 PHE 123 1.000 17.401 51.249 27.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6chyA1 ALA 2 HA -0.23 0.06 0.09 -0.75 4.34 3.50 6chyA1 ALA 2 HB3 -1.28 -0.03 0.06 -0.04 1.41 0.12 6chyA1 ASP 3 H -0.25 0.15 0.10 -0.55 8.40 7.85 6chyA1 ASP 3 HA -0.02 0.06 0.79 -0.75 4.63 4.70 6chyA1 ASP 3 HB2 -0.03 0.12 0.00 -0.04 2.71 2.75 6chyA1 ASP 3 HB3 -0.04 0.05 0.12 -0.04 2.70 2.79 6chyA1 LYS 4 H 0.00 0.17 0.16 -0.55 8.42 8.20 6chyA1 LYS 4 HA 0.04 0.18 0.61 -0.75 4.32 4.38 6chyA1 GLU 5 H 0.09 0.02 -0.20 -0.55 8.60 7.96 6chyA1 GLU 5 HA 0.13 0.27 1.01 -0.75 4.29 4.94 6chyA1 GLU 5 HB2 0.04 -0.03 0.03 -0.04 2.09 2.09 6chyA1 GLU 5 HB3 0.05 0.03 0.14 -0.04 1.99 2.16 6chyA1 GLU 5 HG2 0.04 0.03 -0.04 -0.04 2.34 2.33 6chyA1 GLU 5 HG3 0.04 0.01 -0.29 -0.04 2.34 2.06 6chyA1 LEU 6 H 0.20 0.14 -0.37 -0.55 8.37 7.80 6chyA1 LEU 6 HA 0.04 0.03 0.35 -0.75 4.35 4.02 6chyA1 LEU 6 HB2 0.10 0.05 0.07 -0.04 1.64 1.81 6chyA1 LEU 6 HB3 0.13 -0.01 -0.05 -0.04 1.64 1.67 6chyA1 LEU 6 HG -0.21 -0.04 -0.26 -0.04 1.64 1.09 6chyA1 LEU 6 HD13 0.01 0.03 0.02 -0.04 0.93 0.95 6chyA1 LEU 6 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.83 6chyA1 LYS 7 H 0.00 0.14 0.21 -0.55 8.42 8.22 6chyA1 LYS 7 HA 0.11 0.39 0.73 -0.75 4.32 4.80 6chyA1 LYS 7 HB2 -0.11 0.07 0.11 -0.04 1.87 1.90 6chyA1 LYS 7 HB3 -0.21 -0.10 0.12 -0.04 1.79 1.56 6chyA1 LYS 7 HG2 -0.13 0.08 -0.26 -0.04 1.46 1.12 6chyA1 LYS 7 HG3 -0.11 -0.05 -0.15 -0.04 1.46 1.12 6chyA1 LYS 7 HD2 -0.57 0.06 -0.21 -0.04 1.69 0.93 6chyA1 LYS 7 HD3 -2.01 -0.08 -0.25 -0.04 1.68 -0.70 6chyA1 LYS 7 HE2 -0.17 -0.06 -0.19 -0.04 2.99 2.52 6chyA1 LYS 7 HE3 -0.16 -0.01 -0.13 -0.04 2.99 2.65 6chyA1 PHE 8 H 0.39 0.69 0.45 -0.55 8.34 9.32 6chyA1 PHE 8 HA 0.24 0.28 0.86 -0.75 4.62 5.24 6chyA1 PHE 8 HB2 0.08 -0.02 0.05 -0.04 3.15 3.22 6chyA1 PHE 8 HB3 0.11 -0.08 -0.11 -0.04 3.06 2.93 6chyA1 PHE 8 HD2 0.03 0.11 -0.21 -0.04 7.28 7.17 6chyA1 PHE 8 HE2 -0.79 0.02 -0.15 -0.04 7.38 6.41 6chyA1 PHE 8 HZ -0.96 0.01 -0.12 -0.04 7.32 6.21 6chyA1 LEU 9 H 0.33 0.51 0.29 -0.55 8.37 8.96 6chyA1 LEU 9 HA 0.23 0.16 0.75 -0.75 4.35 4.73 6chyA1 LEU 9 HB2 -0.39 0.08 -0.08 -0.04 1.64 1.20 6chyA1 LEU 9 HB3 -0.05 -0.01 0.17 -0.04 1.64 1.70 6chyA1 LEU 9 HG -0.07 -0.10 -0.27 -0.04 1.64 1.16 6chyA1 LEU 9 HD13 -0.09 0.03 -0.25 -0.04 0.93 0.58 6chyA1 LEU 9 HD23 -0.39 -0.01 -0.10 -0.04 0.89 0.36 6chyA1 VAL 10 H 0.13 0.72 0.29 -0.55 8.24 8.82 6chyA1 VAL 10 HA 0.13 0.26 0.95 -0.75 4.13 4.72 6chyA1 VAL 10 HB 0.09 0.08 0.21 -0.04 2.12 2.45 6chyA1 VAL 10 HG13 0.08 -0.03 -0.05 -0.04 0.97 0.93 6chyA1 VAL 10 HG23 0.10 -0.00 -0.15 -0.04 0.95 0.86 6chyA1 VAL 11 H 0.08 0.66 0.27 -0.55 8.24 8.70 6chyA1 VAL 11 HA 0.04 0.39 0.88 -0.75 4.13 4.68 6chyA1 VAL 11 HB 0.05 -0.06 0.19 -0.04 2.12 2.26 6chyA1 VAL 11 HG13 0.01 -0.03 -0.41 -0.04 0.97 0.50 6chyA1 VAL 11 HG23 0.00 0.03 -0.19 -0.04 0.95 0.76 6chyA1 ASP 12 H 0.05 0.70 0.29 -0.55 8.40 8.89 6chyA1 ASP 12 HA 0.08 -0.06 0.51 -0.75 4.63 4.41 6chyA1 ASP 12 HB2 0.10 0.20 -0.51 -0.04 2.71 2.46 6chyA1 ASP 12 HB3 0.08 0.06 -0.20 -0.04 2.70 2.60 6chyA1 ASP 13 H 0.10 0.09 0.15 -0.55 8.40 8.19 6chyA1 ASP 13 HA 0.06 0.37 0.76 -0.75 4.63 5.07 6chyA1 ASP 13 HB2 0.05 -0.00 0.26 -0.04 2.71 2.97 6chyA1 ASP 13 HB3 0.08 0.01 0.22 -0.04 2.70 2.97 6chyA1 PHE 14 H 0.21 0.00 -0.06 -0.55 8.34 7.94 6chyA1 PHE 14 HA 0.02 0.19 0.70 -0.75 4.62 4.78 6chyA1 PHE 14 HB2 0.03 0.09 0.12 -0.04 3.15 3.35 6chyA1 PHE 14 HB3 0.03 -0.05 0.21 -0.04 3.06 3.21 6chyA1 PHE 14 HD2 0.02 0.05 0.09 -0.04 7.28 7.40 6chyA1 PHE 14 HE2 0.01 0.09 0.02 -0.04 7.38 7.45 6chyA1 PHE 14 HZ 0.01 0.09 0.01 -0.04 7.32 7.39 6chyA1 SER 15 H 0.04 0.35 0.13 -0.55 8.46 8.43 6chyA1 SER 15 HA -0.05 0.14 0.34 -0.75 4.49 4.16 6chyA1 SER 15 HB2 -0.05 0.06 0.04 -0.04 3.95 3.96 6chyA1 SER 15 HB3 -0.01 0.10 0.09 -0.04 3.93 4.07 6chyA1 THR 16 H -0.74 0.08 -0.29 -0.55 8.28 6.78 6chyA1 THR 16 HA -0.33 0.15 0.34 -0.75 4.39 3.79 6chyA1 THR 16 HB -2.47 -0.06 0.04 -0.04 4.32 1.79 6chyA1 THR 16 HG23 -0.22 0.03 -0.13 -0.04 1.22 0.85 6chyA1 MET 17 H -0.64 0.12 -0.16 -0.55 8.47 7.25 6chyA1 MET 17 HA -0.06 0.07 0.42 -0.75 4.52 4.21 6chyA1 MET 17 HB2 0.33 -0.01 0.10 -0.04 2.15 2.53 6chyA1 MET 17 HB3 0.17 0.09 0.10 -0.04 2.03 2.36 6chyA1 MET 17 HG2 0.18 -0.03 -0.01 -0.04 2.63 2.73 6chyA1 MET 17 HG3 0.11 0.04 -0.19 -0.04 2.56 2.47 6chyA1 MET 17 HE3 0.09 0.01 -0.06 -0.04 2.10 2.11 6chyA1 ARG 18 H -0.09 0.33 -0.43 -0.55 8.46 7.72 6chyA1 ARG 18 HA 0.02 0.03 0.36 -0.75 4.34 3.99 6chyA1 ARG 18 HB2 -0.01 0.00 0.03 -0.04 1.90 1.88 6chyA1 ARG 18 HB3 -0.01 0.07 -0.03 -0.04 1.80 1.79 6chyA1 ARG 18 HG2 0.03 0.06 0.04 -0.04 1.67 1.77 6chyA1 ARG 18 HG3 0.05 -0.10 -0.19 -0.04 1.67 1.39 6chyA1 ARG 18 HD2 0.04 0.21 0.18 -0.04 3.22 3.61 6chyA1 ARG 18 HD3 0.04 -0.07 -0.16 -0.04 3.22 2.98 6chyA1 ARG 19 H -0.10 0.29 -0.40 -0.55 8.46 7.69 6chyA1 ARG 19 HA -0.04 0.04 0.46 -0.75 4.34 4.04 6chyA1 ARG 19 HB2 -0.08 0.04 0.10 -0.04 1.90 1.91 6chyA1 ARG 19 HB3 -0.11 0.22 0.26 -0.04 1.80 2.12 6chyA1 ARG 19 HG2 -0.06 -0.01 -0.07 -0.04 1.67 1.49 6chyA1 ARG 19 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.60 6chyA1 ARG 19 HD2 -0.08 -0.04 -0.01 -0.04 3.22 3.05 6chyA1 ARG 19 HD3 -0.05 0.00 -0.02 -0.04 3.22 3.11 6chyA1 ILE 20 H -0.09 0.38 -0.08 -0.55 8.25 7.91 6chyA1 ILE 20 HA -0.07 0.03 0.38 -0.75 4.18 3.76 6chyA1 ILE 20 HB -0.09 0.07 0.14 -0.04 1.89 1.97 6chyA1 ILE 20 HG12 -0.08 0.00 0.01 -0.04 1.49 1.38 6chyA1 ILE 20 HG13 -0.09 0.14 0.06 -0.04 1.21 1.28 6chyA1 ILE 20 HG23 -0.18 -0.01 -0.09 -0.04 0.93 0.60 6chyA1 ILE 20 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.70 6chyA1 VAL 21 H -0.03 0.45 -0.22 -0.55 8.24 7.90 6chyA1 VAL 21 HA -0.00 0.02 0.42 -0.75 4.13 3.81 6chyA1 VAL 21 HB 0.06 0.03 0.07 -0.04 2.12 2.24 6chyA1 VAL 21 HG13 0.12 0.00 -0.13 -0.04 0.97 0.93 6chyA1 VAL 21 HG23 0.14 0.03 -0.04 -0.04 0.95 1.04 6chyA1 ARG 22 H -0.00 0.55 -0.17 -0.55 8.46 8.29 6chyA1 ARG 22 HA -0.01 0.00 0.31 -0.75 4.34 3.89 6chyA1 ARG 22 HB2 0.01 0.02 0.10 -0.04 1.90 1.98 6chyA1 ARG 22 HB3 -0.01 0.13 0.18 -0.04 1.80 2.06 6chyA1 ARG 22 HG2 -0.00 -0.03 -0.05 -0.04 1.67 1.55 6chyA1 ARG 22 HG3 -0.00 -0.00 -0.27 -0.04 1.67 1.35 6chyA1 ARG 22 HD2 0.02 0.02 -0.08 -0.04 3.22 3.13 6chyA1 ARG 22 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.10 6chyA1 ASN 23 H -0.03 0.58 -0.20 -0.55 8.53 8.34 6chyA1 ASN 23 HA -0.02 -0.00 0.48 -0.75 4.76 4.46 6chyA1 ASN 23 HB2 -0.04 0.07 0.11 -0.04 2.88 2.98 6chyA1 ASN 23 HB3 -0.03 -0.07 0.03 -0.04 2.79 2.68 6chyA1 ASN 23 HD21 -0.03 -0.09 -0.04 -0.04 7.03 6.83 6chyA1 ASN 23 HD22 -0.04 -0.09 -0.15 -0.04 7.74 7.42 6chyA1 LEU 24 H -0.04 0.62 -0.11 -0.55 8.37 8.29 6chyA1 LEU 24 HA -0.02 -0.06 0.41 -0.75 4.35 3.92 6chyA1 LEU 24 HB2 -0.01 0.13 0.16 -0.04 1.64 1.88 6chyA1 LEU 24 HB3 0.03 -0.08 -0.03 -0.04 1.64 1.52 6chyA1 LEU 24 HG -0.14 0.22 -0.03 -0.04 1.64 1.66 6chyA1 LEU 24 HD13 -0.29 0.02 -0.28 -0.04 0.93 0.34 6chyA1 LEU 24 HD23 -0.06 -0.05 -0.05 -0.04 0.89 0.68 6chyA1 LEU 25 H -0.03 0.56 -0.18 -0.55 8.37 8.17 6chyA1 LEU 25 HA 0.02 0.00 0.31 -0.75 4.35 3.92 6chyA1 LEU 25 HB2 -0.10 0.17 0.11 -0.04 1.64 1.78 6chyA1 LEU 25 HB3 -0.18 0.10 -0.05 -0.04 1.64 1.47 6chyA1 LEU 25 HG -0.16 -0.02 -0.06 -0.04 1.64 1.35 6chyA1 LEU 25 HD13 -0.42 -0.02 -0.16 -0.04 0.93 0.28 6chyA1 LEU 25 HD23 -0.67 -0.00 -0.09 -0.04 0.89 0.08 6chyA1 LYS 26 H -0.01 0.38 -0.18 -0.55 8.42 8.05 6chyA1 LYS 26 HA 0.00 0.09 0.39 -0.75 4.32 4.06 6chyA1 LYS 26 HB2 -0.01 0.19 0.28 -0.04 1.87 2.29 6chyA1 LYS 26 HB3 -0.01 0.00 0.15 -0.04 1.79 1.89 6chyA1 LYS 26 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 6chyA1 LYS 26 HG3 -0.01 -0.06 -0.00 -0.04 1.46 1.35 6chyA1 LYS 26 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 6chyA1 LYS 26 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.57 6chyA1 LYS 26 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.83 6chyA1 LYS 26 HE3 -0.01 0.08 -0.18 -0.04 2.99 2.83 6chyA1 GLU 27 H -0.01 0.72 0.01 -0.55 8.60 8.77 6chyA1 GLU 27 HA -0.02 -0.00 0.43 -0.75 4.29 3.94 6chyA1 GLU 27 HB2 -0.01 -0.06 0.18 -0.04 2.09 2.15 6chyA1 GLU 27 HB3 -0.01 0.03 0.17 -0.04 1.99 2.13 6chyA1 GLU 27 HG2 -0.00 0.06 0.06 -0.04 2.34 2.41 6chyA1 GLU 27 HG3 -0.01 -0.07 0.08 -0.04 2.34 2.29 6chyA1 LEU 28 H -0.00 0.12 -1.37 -0.55 8.37 6.57 6chyA1 LEU 28 HA -0.03 0.18 1.01 -0.75 4.35 4.75 6chyA1 LEU 28 HB2 0.18 0.03 0.02 -0.04 1.64 1.84 6chyA1 LEU 28 HB3 0.05 -0.06 0.16 -0.04 1.64 1.74 6chyA1 LEU 28 HG 0.04 0.15 -0.43 -0.04 1.64 1.36 6chyA1 LEU 28 HD13 0.11 -0.07 -0.07 -0.04 0.93 0.86 6chyA1 LEU 28 HD23 0.03 0.04 -0.06 -0.04 0.89 0.85 6chyA1 GLY 29 H -0.07 0.72 0.13 -0.55 8.43 8.66 6chyA1 GLY 29 HA2 -0.11 0.00 0.33 -0.51 4.01 3.73 6chyA1 GLY 29 HA3 -0.22 0.05 0.58 -0.51 4.01 3.90 6chyA1 PHE 30 H 0.01 0.64 0.16 -0.55 8.34 8.60 6chyA1 PHE 30 HA 0.01 0.30 0.77 -0.75 4.62 4.95 6chyA1 PHE 30 HB2 -0.22 -0.02 0.06 -0.04 3.15 2.94 6chyA1 PHE 30 HB3 -0.18 -0.04 -0.05 -0.04 3.06 2.74 6chyA1 PHE 30 HD2 0.04 0.01 -0.02 -0.04 7.28 7.27 6chyA1 PHE 30 HE2 0.09 0.18 -0.06 -0.04 7.38 7.55 6chyA1 PHE 30 HZ 0.22 -0.01 -0.11 -0.04 7.32 7.37 6chyA1 ASN 31 H 0.10 0.39 0.03 -0.55 8.53 8.50 6chyA1 ASN 31 HA 0.05 0.14 0.81 -0.75 4.76 5.00 6chyA1 ASN 31 HB2 0.03 0.04 0.14 -0.04 2.88 3.04 6chyA1 ASN 31 HB3 0.02 -0.04 0.14 -0.04 2.79 2.88 6chyA1 ASN 31 HD21 -0.03 -0.02 -0.09 -0.04 7.03 6.85 6chyA1 ASN 31 HD22 -0.01 0.14 -0.12 -0.04 7.74 7.71 6chyA1 ASN 32 H 0.14 0.23 -0.34 -0.55 8.53 8.01 6chyA1 ASN 32 HA 0.06 0.11 0.66 -0.75 4.76 4.84 6chyA1 ASN 32 HB2 0.08 -0.04 -0.07 -0.04 2.88 2.81 6chyA1 ASN 32 HB3 0.16 0.21 -0.10 -0.04 2.79 3.02 6chyA1 ASN 32 HD21 -0.01 -0.10 0.01 -0.04 7.03 6.88 6chyA1 ASN 32 HD22 0.05 1.12 -0.07 -0.04 7.74 8.81 6chyA1 VAL 33 H 0.08 0.23 -0.05 -0.55 8.24 7.95 6chyA1 VAL 33 HA 0.20 0.30 0.89 -0.75 4.13 4.76 6chyA1 VAL 33 HB 0.05 -0.00 -0.03 -0.04 2.12 2.10 6chyA1 VAL 33 HG13 0.09 -0.02 -0.11 -0.04 0.97 0.89 6chyA1 VAL 33 HG23 0.03 -0.04 -0.31 -0.04 0.95 0.58 6chyA1 GLU 34 H 0.22 0.44 0.28 -0.55 8.60 8.98 6chyA1 GLU 34 HA 0.10 0.11 0.62 -0.75 4.29 4.37 6chyA1 GLU 34 HB2 0.19 0.07 -0.15 -0.04 2.09 2.16 6chyA1 GLU 34 HB3 0.26 -0.02 0.01 -0.04 1.99 2.20 6chyA1 GLU 34 HG2 0.09 0.06 0.04 -0.04 2.34 2.49 6chyA1 GLU 34 HG3 0.17 0.03 0.00 -0.04 2.34 2.50 6chyA1 GLU 35 H 0.08 0.22 0.19 -0.55 8.60 8.55 6chyA1 GLU 35 HA 0.07 0.19 1.18 -0.75 4.29 4.98 6chyA1 GLU 35 HB2 0.04 -0.04 0.01 -0.04 2.09 2.06 6chyA1 GLU 35 HB3 0.04 0.03 0.04 -0.04 1.99 2.05 6chyA1 GLU 35 HG2 0.05 0.08 0.00 -0.04 2.34 2.43 6chyA1 GLU 35 HG3 0.06 -0.08 -0.49 -0.04 2.34 1.78 6chyA1 ALA 36 H 0.03 0.63 0.26 -0.55 8.40 8.77 6chyA1 ALA 36 HA 0.01 0.09 0.68 -0.75 4.34 4.37 6chyA1 ALA 36 HB3 -0.02 0.01 -0.19 -0.04 1.41 1.17 6chyA1 GLU 37 H 0.01 0.12 0.14 -0.55 8.60 8.32 6chyA1 GLU 37 HA 0.03 0.40 0.80 -0.75 4.29 4.77 6chyA1 GLU 37 HB2 0.02 -0.03 -0.01 -0.04 2.09 2.03 6chyA1 GLU 37 HB3 0.03 0.05 0.17 -0.04 1.99 2.19 6chyA1 GLU 37 HG2 0.02 0.04 -0.04 -0.04 2.34 2.32 6chyA1 GLU 37 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 6chyA1 ASP 38 H 0.00 0.28 0.07 -0.55 8.40 8.20 6chyA1 ASP 38 HA 0.00 0.12 0.32 -0.75 4.63 4.32 6chyA1 ASP 38 HB2 -0.02 0.17 0.29 -0.04 2.71 3.11 6chyA1 ASP 38 HB3 0.00 0.14 0.19 -0.04 2.70 3.00 6chyA1 GLY 39 H -0.03 0.81 0.22 -0.55 8.43 8.88 6chyA1 GLY 39 HA2 -0.04 0.09 0.33 -0.51 4.01 3.88 6chyA1 GLY 39 HA3 -0.05 0.12 0.18 -0.51 4.01 3.75 6chyA1 VAL 40 H -0.03 0.11 -0.14 -0.55 8.24 7.63 6chyA1 VAL 40 HA -0.03 0.15 0.35 -0.75 4.13 3.85 6chyA1 VAL 40 HB -0.02 -0.07 0.05 -0.04 2.12 2.05 6chyA1 VAL 40 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.78 6chyA1 VAL 40 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 6chyA1 ASP 41 H -0.01 0.03 -0.24 -0.55 8.40 7.63 6chyA1 ASP 41 HA -0.01 0.13 0.38 -0.75 4.63 4.38 6chyA1 ASP 41 HB2 -0.00 0.04 0.07 -0.04 2.71 2.77 6chyA1 ASP 41 HB3 -0.01 -0.13 0.13 -0.04 2.70 2.66 6chyA1 ALA 42 H -0.03 0.29 -0.33 -0.55 8.40 7.78 6chyA1 ALA 42 HA -0.08 0.03 0.31 -0.75 4.34 3.85 6chyA1 ALA 42 HB3 -0.05 0.02 0.01 -0.04 1.41 1.34 6chyA1 LEU 43 H -0.05 0.64 -0.03 -0.55 8.37 8.39 6chyA1 LEU 43 HA -0.05 0.01 0.31 -0.75 4.35 3.86 6chyA1 LEU 43 HB2 -0.03 0.07 0.13 -0.04 1.64 1.77 6chyA1 LEU 43 HB3 -0.03 0.00 -0.06 -0.04 1.64 1.52 6chyA1 LEU 43 HG -0.05 -0.02 0.02 -0.04 1.64 1.55 6chyA1 LEU 43 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.75 6chyA1 LEU 43 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 6chyA1 ASN 44 H -0.03 0.39 -0.27 -0.55 8.53 8.08 6chyA1 ASN 44 HA -0.01 -0.00 0.34 -0.75 4.76 4.33 6chyA1 ASN 44 HB2 -0.01 0.13 0.09 -0.04 2.88 3.05 6chyA1 ASN 44 HB3 0.00 -0.02 -0.05 -0.04 2.79 2.68 6chyA1 ASN 44 HD21 -0.00 -0.07 -0.11 -0.04 7.03 6.80 6chyA1 ASN 44 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 6chyA1 LYS 45 H -0.04 0.56 -0.09 -0.55 8.42 8.30 6chyA1 LYS 45 HA 0.04 0.03 0.51 -0.75 4.32 4.15 6chyA1 LYS 45 HB2 -0.14 0.07 0.13 -0.04 1.87 1.89 6chyA1 LYS 45 HB3 -0.09 -0.01 -0.12 -0.04 1.79 1.53 6chyA1 LYS 45 HG2 0.09 -0.00 0.00 -0.04 1.46 1.51 6chyA1 LYS 45 HG3 0.02 -0.05 0.02 -0.04 1.46 1.41 6chyA1 LYS 45 HD2 -0.01 -0.07 -0.11 -0.04 1.69 1.46 6chyA1 LYS 45 HD3 0.01 -0.06 -0.19 -0.04 1.68 1.40 6chyA1 LYS 45 HE2 0.07 -0.00 0.06 -0.04 2.99 3.07 6chyA1 LYS 45 HE3 0.05 -0.03 0.02 -0.04 2.99 2.98 6chyA1 LEU 46 H -0.15 0.50 -0.03 -0.55 8.37 8.14 6chyA1 LEU 46 HA -0.07 0.00 0.35 -0.75 4.35 3.88 6chyA1 LEU 46 HB2 -0.07 0.08 0.04 -0.04 1.64 1.65 6chyA1 LEU 46 HB3 -0.05 0.01 -0.07 -0.04 1.64 1.48 6chyA1 LEU 46 HG -0.25 0.08 -0.07 -0.04 1.64 1.35 6chyA1 LEU 46 HD13 -0.10 -0.03 -0.20 -0.04 0.93 0.57 6chyA1 LEU 46 HD23 -0.30 -0.00 -0.11 -0.04 0.89 0.43 6chyA1 GLN 47 H -0.01 0.57 -0.22 -0.55 8.47 8.26 6chyA1 GLN 47 HA 0.02 -0.00 0.31 -0.75 4.36 3.93 6chyA1 GLN 47 HB2 0.00 0.12 0.09 -0.04 2.15 2.33 6chyA1 GLN 47 HB3 0.01 -0.04 0.03 -0.04 2.02 1.98 6chyA1 GLN 47 HG2 -0.00 -0.05 -0.00 -0.04 2.40 2.31 6chyA1 GLN 47 HG3 -0.01 -0.01 -0.01 -0.04 2.39 2.31 6chyA1 GLN 47 HE21 -0.01 -0.06 -0.06 -0.04 6.97 6.80 6chyA1 GLN 47 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 6chyA1 ALA 48 H 0.06 0.31 -0.39 -0.55 8.40 7.82 6chyA1 ALA 48 HA 0.04 -0.06 0.38 -0.75 4.34 3.95 6chyA1 ALA 48 HB3 0.08 0.06 0.14 -0.04 1.41 1.64 6chyA1 GLY 49 H 0.16 0.28 -0.18 -0.55 8.43 8.14 6chyA1 GLY 49 HA2 0.10 0.04 0.30 -0.51 4.01 3.94 6chyA1 GLY 49 HA3 0.05 0.17 0.87 -0.51 4.01 4.59 6chyA1 GLY 50 H 0.03 0.17 0.14 -0.55 8.43 8.22 6chyA1 GLY 50 HA2 -0.04 0.02 0.35 -0.51 4.01 3.83 6chyA1 GLY 50 HA3 -0.12 0.07 0.41 -0.51 4.01 3.85 6chyA1 TYR 51 H 0.18 0.05 -0.34 -0.55 8.29 7.64 6chyA1 TYR 51 HA 0.02 0.13 0.48 -0.75 4.56 4.44 6chyA1 TYR 51 HB2 0.00 -0.02 -0.06 -0.04 3.06 2.95 6chyA1 TYR 51 HB3 0.00 -0.02 -0.07 -0.04 2.98 2.85 6chyA1 TYR 51 HD2 0.04 0.02 -0.33 -0.04 7.15 6.84 6chyA1 TYR 51 HE2 0.05 0.09 -0.20 -0.04 6.85 6.75 6chyA1 GLY 52 H 0.08 0.63 0.39 -0.55 8.43 8.99 6chyA1 GLY 52 HA2 0.01 0.17 0.78 -0.51 4.01 4.46 6chyA1 GLY 52 HA3 -0.01 -0.06 0.32 -0.51 4.01 3.75 6chyA1 PHE 53 H 0.04 0.25 0.25 -0.55 8.34 8.33 6chyA1 PHE 53 HA -0.16 0.26 0.63 -0.75 4.62 4.58 6chyA1 PHE 53 HB2 -0.70 0.07 -0.42 -0.04 3.15 2.05 6chyA1 PHE 53 HB3 -1.59 -0.10 -0.14 -0.04 3.06 1.19 6chyA1 PHE 53 HD2 -0.03 0.01 -0.21 -0.04 7.28 7.01 6chyA1 PHE 53 HE2 -0.10 -0.03 -0.12 -0.04 7.38 7.09 6chyA1 PHE 53 HZ -0.18 -0.00 -0.14 -0.04 7.32 6.95 6chyA1 VAL 54 H -0.28 0.69 0.26 -0.55 8.24 8.36 6chyA1 VAL 54 HA 0.11 0.17 1.00 -0.75 4.13 4.66 6chyA1 VAL 54 HB -0.08 0.11 0.14 -0.04 2.12 2.25 6chyA1 VAL 54 HG13 -0.00 -0.04 -0.18 -0.04 0.97 0.71 6chyA1 VAL 54 HG23 -0.07 -0.00 -0.17 -0.04 0.95 0.67 6chyA1 ILE 55 H 0.20 0.67 0.31 -0.55 8.25 8.88 6chyA1 ILE 55 HA 0.20 0.35 1.01 -0.75 4.18 4.99 6chyA1 ILE 55 HB 0.20 -0.10 0.13 -0.04 1.89 2.09 6chyA1 ILE 55 HG12 0.43 0.07 -0.18 -0.04 1.49 1.77 6chyA1 ILE 55 HG13 0.53 -0.02 -0.31 -0.04 1.21 1.38 6chyA1 ILE 55 HG23 0.16 -0.02 -0.17 -0.04 0.93 0.86 6chyA1 ILE 55 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.76 6chyA1 SER 56 H 0.11 0.63 0.24 -0.55 8.46 8.89 6chyA1 SER 56 HA 0.09 0.21 1.21 -0.75 4.49 5.25 6chyA1 SER 56 HB2 0.03 -0.02 -0.07 -0.04 3.95 3.86 6chyA1 SER 56 HB3 0.06 0.05 0.07 -0.04 3.93 4.07 6chyA1 ASP 57 H 0.11 0.55 0.26 -0.55 8.40 8.76 6chyA1 ASP 57 HA 0.19 0.10 0.54 -0.75 4.63 4.71 6chyA1 ASP 57 HB2 0.14 0.10 0.21 -0.04 2.71 3.13 6chyA1 ASP 57 HB3 0.14 -0.10 0.07 -0.04 2.70 2.77 6chyA1 TRP 58 H 0.29 0.02 0.23 -0.55 7.97 7.97 6chyA1 TRP 58 HA 0.02 0.13 0.99 -0.75 4.62 5.01 6chyA1 TRP 58 HB2 0.03 0.23 0.11 -0.04 3.23 3.56 6chyA1 TRP 58 HB3 0.02 -0.09 0.25 -0.04 3.23 3.37 6chyA1 TRP 58 HD1 -0.00 -0.00 -0.04 -0.04 7.22 7.13 6chyA1 TRP 58 HE1 -0.02 0.03 0.01 -0.04 10.20 10.18 6chyA1 TRP 58 HE3 0.01 0.11 -0.10 -0.04 7.59 7.56 6chyA1 TRP 58 HZ2 -0.04 0.02 0.02 -0.04 7.44 7.41 6chyA1 TRP 58 HZ3 -0.03 0.09 -0.05 -0.04 7.13 7.10 6chyA1 TRP 58 HH2 -0.06 0.06 0.01 -0.04 7.19 7.16 6chyA1 ASN 59 H 0.24 0.08 0.20 -0.55 8.53 8.50 6chyA1 ASN 59 HA -0.02 0.15 0.89 -0.75 4.76 5.03 6chyA1 ASN 59 HB2 0.14 -0.05 0.25 -0.04 2.88 3.18 6chyA1 ASN 59 HB3 0.06 0.05 0.19 -0.04 2.79 3.05 6chyA1 ASN 59 HD21 0.21 0.06 0.01 -0.04 7.03 7.27 6chyA1 ASN 59 HD22 0.34 -0.10 0.04 -0.04 7.74 7.97 6chyA1 MET 60 H -0.06 0.22 0.23 -0.55 8.47 8.31 6chyA1 MET 60 HA 0.01 0.21 0.88 -0.75 4.52 4.87 6chyA1 MET 60 HB2 -0.03 0.13 0.10 -0.04 2.15 2.31 6chyA1 MET 60 HB3 0.01 0.12 0.16 -0.04 2.03 2.29 6chyA1 MET 60 HG2 0.05 -0.06 -0.27 -0.04 2.63 2.30 6chyA1 MET 60 HG3 0.01 -0.16 -0.61 -0.04 2.56 1.76 6chyA1 MET 60 HE3 -0.03 0.05 -0.32 -0.04 2.10 1.75 6chyA1 PRO 61 HA -0.02 0.11 0.54 -0.51 4.44 4.56 6chyA1 PRO 61 HB2 -0.00 0.05 0.05 -0.04 2.28 2.33 6chyA1 PRO 61 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 6chyA1 PRO 61 HG2 0.01 0.04 0.05 -0.04 2.03 2.08 6chyA1 PRO 61 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 6chyA1 PRO 61 HD2 0.01 0.12 0.30 -0.04 3.68 4.07 6chyA1 PRO 61 HD3 0.01 0.16 0.23 -0.04 3.65 4.01 6chyA1 ASN 62 H -0.02 0.19 0.10 -0.55 8.53 8.25 6chyA1 ASN 62 HA -0.02 0.09 0.41 -0.75 4.76 4.48 6chyA1 ASN 62 HB2 -0.02 -0.03 0.21 -0.04 2.88 3.00 6chyA1 ASN 62 HB3 -0.02 0.05 0.05 -0.04 2.79 2.84 6chyA1 ASN 62 HD21 -0.00 0.05 -0.11 -0.04 7.03 6.93 6chyA1 ASN 62 HD22 -0.01 -0.03 -0.13 -0.04 7.74 7.53 6chyA1 MET 63 H -0.04 0.66 -0.20 -0.55 8.47 8.35 6chyA1 MET 63 HA -0.07 0.05 0.51 -0.75 4.52 4.27 6chyA1 MET 63 HB2 -0.04 0.16 -0.10 -0.04 2.15 2.13 6chyA1 MET 63 HB3 -0.04 -0.30 0.02 -0.04 2.03 1.67 6chyA1 MET 63 HG2 -0.08 0.11 -0.10 -0.04 2.63 2.52 6chyA1 MET 63 HG3 -0.07 0.05 0.02 -0.04 2.56 2.53 6chyA1 MET 63 HE3 -0.04 0.00 -0.19 -0.04 2.10 1.83 6chyA1 ASP 64 H -0.11 0.14 0.10 -0.55 8.40 7.99 6chyA1 ASP 64 HA -0.12 0.03 0.64 -0.75 4.63 4.42 6chyA1 ASP 64 HB2 -0.23 0.06 0.39 -0.04 2.71 2.88 6chyA1 ASP 64 HB3 -0.13 0.18 0.17 -0.04 2.70 2.87 6chyA1 GLY 65 H -0.31 0.57 0.29 -0.55 8.43 8.43 6chyA1 GLY 65 HA2 -0.11 0.08 0.38 -0.51 4.01 3.85 6chyA1 GLY 65 HA3 -0.29 0.21 0.50 -0.51 4.01 3.91 6chyA1 LEU 66 H -0.76 0.09 0.04 -0.55 8.37 7.19 6chyA1 LEU 66 HA -0.21 0.17 0.43 -0.75 4.35 3.98 6chyA1 LEU 66 HB2 -1.10 -0.00 0.08 -0.04 1.64 0.58 6chyA1 LEU 66 HB3 -0.54 -0.07 0.06 -0.04 1.64 1.06 6chyA1 LEU 66 HG -0.13 0.05 -0.12 -0.04 1.64 1.39 6chyA1 LEU 66 HD13 0.10 0.04 -0.14 -0.04 0.93 0.89 6chyA1 LEU 66 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.80 6chyA1 GLU 67 H -0.24 -0.03 -0.29 -0.55 8.60 7.50 6chyA1 GLU 67 HA -0.10 0.14 0.46 -0.75 4.29 4.04 6chyA1 GLU 67 HB2 -0.11 -0.05 0.07 -0.04 2.09 1.96 6chyA1 GLU 67 HB3 -0.08 0.07 -0.01 -0.04 1.99 1.94 6chyA1 GLU 67 HG2 -0.15 -0.11 0.02 -0.04 2.34 2.07 6chyA1 GLU 67 HG3 -0.10 -0.01 0.05 -0.04 2.34 2.23 6chyA1 LEU 68 H -0.12 0.51 -0.13 -0.55 8.37 8.08 6chyA1 LEU 68 HA -0.06 -0.02 0.23 -0.75 4.35 3.75 6chyA1 LEU 68 HB2 -0.06 -0.12 0.04 -0.04 1.64 1.46 6chyA1 LEU 68 HB3 -0.07 0.14 0.10 -0.04 1.64 1.78 6chyA1 LEU 68 HG -0.05 0.10 -0.24 -0.04 1.64 1.41 6chyA1 LEU 68 HD13 -0.06 0.00 -0.04 -0.04 0.93 0.80 6chyA1 LEU 68 HD23 -0.04 -0.03 -0.10 -0.04 0.89 0.68 6chyA1 LEU 69 H -0.08 0.48 -0.20 -0.55 8.37 8.03 6chyA1 LEU 69 HA -0.04 0.04 0.36 -0.75 4.35 3.96 6chyA1 LEU 69 HB2 -0.01 -0.04 0.06 -0.04 1.64 1.61 6chyA1 LEU 69 HB3 -0.04 -0.02 0.13 -0.04 1.64 1.67 6chyA1 LEU 69 HG -0.00 0.23 -0.26 -0.04 1.64 1.57 6chyA1 LEU 69 HD13 -0.01 -0.03 -0.22 -0.04 0.93 0.63 6chyA1 LEU 69 HD23 0.06 -0.08 -0.07 -0.04 0.89 0.76 6chyA1 LYS 70 H -0.06 0.51 -0.09 -0.55 8.42 8.22 6chyA1 LYS 70 HA -0.03 0.14 0.51 -0.75 4.32 4.19 6chyA1 LYS 70 HB2 -0.05 -0.05 0.19 -0.04 1.87 1.91 6chyA1 LYS 70 HB3 -0.03 -0.07 0.09 -0.04 1.79 1.74 6chyA1 LYS 70 HG2 -0.03 0.10 0.11 -0.04 1.46 1.60 6chyA1 LYS 70 HG3 -0.06 0.49 0.20 -0.04 1.46 2.05 6chyA1 LYS 70 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.61 6chyA1 LYS 70 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 6chyA1 LYS 70 HE2 -0.07 -0.10 -0.13 -0.04 2.99 2.65 6chyA1 LYS 70 HE3 -0.07 -0.07 -0.14 -0.04 2.99 2.67 6chyA1 THR 71 H -0.05 0.56 -0.19 -0.55 8.28 8.06 6chyA1 THR 71 HA -0.03 0.03 0.53 -0.75 4.39 4.17 6chyA1 THR 71 HB -0.03 -0.04 0.00 -0.04 4.32 4.21 6chyA1 THR 71 HG23 -0.04 0.00 -0.09 -0.04 1.22 1.04 6chyA1 ILE 72 H -0.04 0.51 -0.11 -0.55 8.25 8.06 6chyA1 ILE 72 HA -0.03 -0.04 0.39 -0.75 4.18 3.74 6chyA1 ILE 72 HB -0.04 0.13 0.07 -0.04 1.89 2.01 6chyA1 ILE 72 HG12 -0.05 -0.06 -0.07 -0.04 1.49 1.27 6chyA1 ILE 72 HG13 -0.05 0.02 -0.04 -0.04 1.21 1.10 6chyA1 ILE 72 HG23 -0.04 0.02 -0.24 -0.04 0.93 0.63 6chyA1 ILE 72 HD13 -0.06 -0.03 -0.16 -0.04 0.88 0.59 6chyA1 ARG 73 H -0.03 0.40 -0.15 -0.55 8.46 8.14 6chyA1 ARG 73 HA -0.02 0.22 0.52 -0.75 4.34 4.31 6chyA1 ARG 73 HB2 -0.02 0.04 0.15 -0.04 1.90 2.03 6chyA1 ARG 73 HB3 -0.01 -0.08 -0.03 -0.04 1.80 1.63 6chyA1 ARG 73 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.62 6chyA1 ARG 73 HG3 -0.01 0.09 0.10 -0.04 1.67 1.81 6chyA1 ARG 73 HD2 -0.01 -0.11 0.06 -0.04 3.22 3.11 6chyA1 ARG 73 HD3 -0.02 0.24 0.13 -0.04 3.22 3.54 6chyA1 ALA 74 H -0.02 0.37 -0.17 -0.55 8.40 8.03 6chyA1 ALA 74 HA -0.01 0.12 0.50 -0.75 4.34 4.19 6chyA1 ALA 74 HB3 -0.02 -0.02 0.09 -0.04 1.41 1.41 6chyA1 ASP 75 H -0.02 0.27 -0.59 -0.55 8.40 7.52 6chyA1 ASP 75 HA -0.01 -0.07 0.64 -0.75 4.63 4.43 6chyA1 ASP 75 HB2 -0.02 0.14 0.14 -0.04 2.71 2.93 6chyA1 ASP 75 HB3 -0.02 0.13 0.23 -0.04 2.70 3.00 6chyA1 GLY 76 H -0.01 0.20 0.17 -0.55 8.43 8.25 6chyA1 GLY 76 HA2 -0.01 0.13 0.29 -0.51 4.01 3.91 6chyA1 GLY 76 HA3 -0.01 0.01 0.31 -0.51 4.01 3.82 6chyA1 ALA 77 H -0.01 0.01 -0.30 -0.55 8.40 7.56 6chyA1 ALA 77 HA -0.00 0.13 0.60 -0.75 4.34 4.31 6chyA1 ALA 77 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 6chyA1 MET 78 H -0.01 0.08 -0.08 -0.55 8.47 7.91 6chyA1 MET 78 HA -0.01 0.12 0.62 -0.75 4.52 4.50 6chyA1 MET 78 HB2 -0.01 -0.07 0.07 -0.04 2.15 2.09 6chyA1 MET 78 HB3 -0.02 0.05 -0.04 -0.04 2.03 1.98 6chyA1 MET 78 HG2 -0.01 0.01 -0.04 -0.04 2.63 2.55 6chyA1 MET 78 HG3 0.00 -0.00 -0.14 -0.04 2.56 2.37 6chyA1 MET 78 HE3 -0.02 -0.00 -0.04 -0.04 2.10 1.99 6chyA1 SER 79 H -0.01 0.13 -0.17 -0.55 8.46 7.87 6chyA1 SER 79 HA -0.02 0.36 0.40 -0.75 4.49 4.47 6chyA1 SER 79 HB2 -0.01 0.12 0.01 -0.04 3.95 4.02 6chyA1 SER 79 HB3 -0.01 -0.07 -0.03 -0.04 3.93 3.79 6chyA1 ALA 80 H -0.02 0.08 -0.43 -0.55 8.40 7.49 6chyA1 ALA 80 HA -0.03 0.20 0.75 -0.75 4.34 4.50 6chyA1 ALA 80 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 6chyA1 LEU 81 H -0.04 0.43 -0.19 -0.55 8.37 8.01 6chyA1 LEU 81 HA -0.07 0.10 0.48 -0.75 4.35 4.10 6chyA1 LEU 81 HB2 -0.04 0.04 0.08 -0.04 1.64 1.69 6chyA1 LEU 81 HB3 -0.06 0.02 0.03 -0.04 1.64 1.59 6chyA1 LEU 81 HG -0.11 0.08 -0.40 -0.04 1.64 1.16 6chyA1 LEU 81 HD13 -0.01 -0.01 -0.25 -0.04 0.93 0.61 6chyA1 LEU 81 HD23 -0.05 -0.05 -0.15 -0.04 0.89 0.60 6chyA1 PRO 82 HA -0.27 0.05 0.47 -0.51 4.44 4.18 6chyA1 PRO 82 HB2 -1.52 -0.13 0.05 -0.04 2.28 0.65 6chyA1 PRO 82 HB3 -0.45 0.03 0.06 -0.04 2.02 1.62 6chyA1 PRO 82 HG2 -0.11 0.10 0.18 -0.04 2.03 2.16 6chyA1 PRO 82 HG3 -0.10 0.10 0.12 -0.04 2.03 2.11 6chyA1 PRO 82 HD2 -0.18 0.13 0.10 -0.04 3.68 3.69 6chyA1 PRO 82 HD3 -0.09 0.23 0.33 -0.04 3.65 4.08 6chyA1 VAL 83 H -0.24 0.18 0.25 -0.55 8.24 7.88 6chyA1 VAL 83 HA -0.19 0.21 0.89 -0.75 4.13 4.29 6chyA1 VAL 83 HB -0.06 -0.01 0.14 -0.04 2.12 2.14 6chyA1 VAL 83 HG13 -0.01 -0.05 -0.16 -0.04 0.97 0.72 6chyA1 VAL 83 HG23 -0.09 0.10 -0.24 -0.04 0.95 0.67 6chyA1 LEU 84 H -0.02 0.73 0.31 -0.55 8.37 8.84 6chyA1 LEU 84 HA 0.06 0.18 0.59 -0.75 4.35 4.43 6chyA1 LEU 84 HB2 0.31 0.05 -0.09 -0.04 1.64 1.87 6chyA1 LEU 84 HB3 0.32 0.01 0.11 -0.04 1.64 2.04 6chyA1 LEU 84 HG 0.03 -0.06 -0.46 -0.04 1.64 1.11 6chyA1 LEU 84 HD13 -0.03 0.03 -0.40 -0.04 0.93 0.48 6chyA1 LEU 84 HD23 -0.02 -0.01 -0.20 -0.04 0.89 0.61 6chyA1 MET 85 H 0.15 0.53 0.27 -0.55 8.47 8.88 6chyA1 MET 85 HA 0.16 0.31 0.93 -0.75 4.52 5.17 6chyA1 MET 85 HB2 0.25 -0.07 0.07 -0.04 2.15 2.35 6chyA1 MET 85 HB3 0.33 -0.02 -0.09 -0.04 2.03 2.21 6chyA1 MET 85 HG2 0.17 0.12 -0.06 -0.04 2.63 2.82 6chyA1 MET 85 HG3 0.29 -0.07 -0.06 -0.04 2.56 2.69 6chyA1 MET 85 HE3 0.26 0.02 -0.05 -0.04 2.10 2.29 6chyA1 VAL 86 H 0.18 0.65 0.19 -0.55 8.24 8.72 6chyA1 VAL 86 HA 0.09 0.18 0.65 -0.75 4.13 4.29 6chyA1 VAL 86 HB 0.20 -0.13 0.09 -0.04 2.12 2.24 6chyA1 VAL 86 HG13 0.26 -0.02 -0.19 -0.04 0.97 0.98 6chyA1 VAL 86 HG23 0.19 0.03 -0.22 -0.04 0.95 0.91 6chyA1 ILE 87 H 0.10 0.82 0.30 -0.55 8.25 8.92 6chyA1 ILE 87 HA -0.05 0.02 0.90 -0.75 4.18 4.30 6chyA1 ILE 87 HB -0.51 -0.06 0.02 -0.04 1.89 1.30 6chyA1 ILE 87 HG12 0.02 0.06 -0.20 -0.04 1.49 1.33 6chyA1 ILE 87 HG13 -0.07 -0.05 -0.48 -0.04 1.21 0.57 6chyA1 ILE 87 HG23 -0.11 0.05 -0.31 -0.04 0.93 0.52 6chyA1 ILE 87 HD13 -0.37 -0.01 -0.18 -0.04 0.88 0.28 6chyA1 ALA 88 H -0.06 0.09 0.16 -0.55 8.40 8.04 6chyA1 ALA 88 HA 0.04 0.11 0.44 -0.75 4.34 4.17 6chyA1 ALA 88 HB3 -0.03 -0.04 0.16 -0.04 1.41 1.46 6chyA1 GLU 89 H -0.10 0.10 0.11 -0.55 8.60 8.16 6chyA1 GLU 89 HA -0.02 0.34 0.97 -0.75 4.29 4.83 6chyA1 GLU 89 HB2 -0.03 0.10 -0.01 -0.04 2.09 2.11 6chyA1 GLU 89 HB3 -0.06 -0.08 0.07 -0.04 1.99 1.87 6chyA1 GLU 89 HG2 -0.03 -0.02 -0.19 -0.04 2.34 2.05 6chyA1 GLU 89 HG3 -0.02 0.08 -0.03 -0.04 2.34 2.32 6chyA1 ALA 90 H -0.01 0.26 0.02 -0.55 8.40 8.12 6chyA1 ALA 90 HA -0.07 0.09 0.17 -0.75 4.34 3.78 6chyA1 ALA 90 HB3 0.03 0.04 0.10 -0.04 1.41 1.53 6chyA1 LYS 91 H -0.16 1.74 0.36 -0.55 8.42 9.80 6chyA1 LYS 91 HA -0.10 0.07 0.47 -0.75 4.32 4.00 6chyA1 LYS 92 H -0.10 0.28 0.27 -0.55 8.42 8.32 6chyA1 LYS 92 HA -0.17 0.11 0.34 -0.75 4.32 3.84 6chyA1 LYS 92 HB2 -0.08 -0.04 0.11 -0.04 1.87 1.81 6chyA1 LYS 92 HB3 -0.09 0.06 0.04 -0.04 1.79 1.76 6chyA1 LYS 92 HG2 -0.06 0.12 0.15 -0.04 1.46 1.63 6chyA1 LYS 92 HG3 -0.05 -0.01 0.13 -0.04 1.46 1.49 6chyA1 LYS 92 HD2 -0.04 0.00 0.03 -0.04 1.69 1.64 6chyA1 LYS 92 HD3 -0.04 0.01 0.04 -0.04 1.68 1.65 6chyA1 LYS 92 HE2 -0.02 0.02 0.05 -0.04 2.99 3.00 6chyA1 LYS 92 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.96 6chyA1 GLU 93 H -0.11 0.09 -0.30 -0.55 8.60 7.73 6chyA1 GLU 93 HA -0.09 0.11 0.38 -0.75 4.29 3.94 6chyA1 GLU 93 HB2 -0.08 -0.02 0.03 -0.04 2.09 1.99 6chyA1 GLU 93 HB3 -0.04 0.08 0.05 -0.04 1.99 2.04 6chyA1 GLU 93 HG2 -0.04 0.08 0.02 -0.04 2.34 2.37 6chyA1 GLU 93 HG3 -0.06 0.03 0.02 -0.04 2.34 2.30 6chyA1 ASN 94 H -0.25 0.32 -0.20 -0.55 8.53 7.85 6chyA1 ASN 94 HA -0.11 0.10 0.54 -0.75 4.76 4.53 6chyA1 ASN 94 HB2 -0.67 0.13 0.02 -0.04 2.88 2.32 6chyA1 ASN 94 HB3 -1.52 -0.02 -0.01 -0.04 2.79 1.20 6chyA1 ASN 94 HD21 -0.42 -0.01 0.05 -0.04 7.03 6.61 6chyA1 ASN 94 HD22 -0.88 0.01 0.06 -0.04 7.74 6.89 6chyA1 ILE 95 H -0.39 0.37 -0.16 -0.55 8.25 7.52 6chyA1 ILE 95 HA -0.78 0.05 0.42 -0.75 4.18 3.12 6chyA1 ILE 95 HB -0.52 0.13 0.14 -0.04 1.89 1.61 6chyA1 ILE 95 HG12 -1.25 -0.01 -0.10 -0.04 1.49 0.09 6chyA1 ILE 95 HG13 -0.54 0.03 -0.13 -0.04 1.21 0.54 6chyA1 ILE 95 HG23 -1.67 0.01 -0.13 -0.04 0.93 -0.90 6chyA1 ILE 95 HD13 -0.21 -0.02 -0.16 -0.04 0.88 0.45 6chyA1 ILE 96 H -0.26 0.61 -0.06 -0.55 8.25 8.00 6chyA1 ILE 96 HA -0.16 0.06 0.32 -0.75 4.18 3.64 6chyA1 ILE 96 HB -0.09 0.04 0.04 -0.04 1.89 1.83 6chyA1 ILE 96 HG12 -0.16 -0.04 -0.02 -0.04 1.49 1.23 6chyA1 ILE 96 HG13 -0.14 0.13 -0.03 -0.04 1.21 1.13 6chyA1 ILE 96 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.75 6chyA1 ILE 96 HD13 -0.06 -0.00 -0.04 -0.04 0.88 0.74 6chyA1 ALA 97 H -0.06 0.31 -0.22 -0.55 8.40 7.89 6chyA1 ALA 97 HA 0.03 0.08 0.42 -0.75 4.34 4.11 6chyA1 ALA 97 HB3 0.17 0.01 0.11 -0.04 1.41 1.66 6chyA1 ALA 98 H 0.03 0.55 -0.23 -0.55 8.40 8.21 6chyA1 ALA 98 HA 0.16 0.01 0.42 -0.75 4.34 4.18 6chyA1 ALA 98 HB3 0.15 0.02 0.08 -0.04 1.41 1.62 6chyA1 ALA 99 H -0.08 0.58 -0.03 -0.55 8.40 8.32 6chyA1 ALA 99 HA 0.08 0.20 0.50 -0.75 4.34 4.37 6chyA1 ALA 99 HB3 0.01 0.00 0.02 -0.04 1.41 1.41 6chyA1 GLN 100 H -0.01 0.24 -0.37 -0.55 8.47 7.79 6chyA1 GLN 100 HA 0.01 0.02 0.39 -0.75 4.36 4.02 6chyA1 GLN 100 HB2 -0.01 0.47 0.28 -0.04 2.15 2.85 6chyA1 GLN 100 HB3 0.01 0.08 -0.07 -0.04 2.02 2.00 6chyA1 GLN 100 HG2 -0.01 -0.06 -0.02 -0.04 2.40 2.28 6chyA1 GLN 100 HG3 0.00 -0.07 -0.03 -0.04 2.39 2.24 6chyA1 GLN 100 HE21 0.00 -0.03 0.06 -0.04 6.97 6.96 6chyA1 GLN 100 HE22 0.00 0.07 0.18 -0.04 7.69 7.90 6chyA1 ALA 101 H 0.03 0.15 -0.34 -0.55 8.40 7.69 6chyA1 ALA 101 HA 0.01 0.13 0.66 -0.75 4.34 4.38 6chyA1 ALA 101 HB3 0.02 -0.03 0.10 -0.04 1.41 1.45 6chyA1 GLY 102 H 0.03 0.27 -0.59 -0.55 8.43 7.59 6chyA1 GLY 102 HA2 0.02 0.07 0.22 -0.51 4.01 3.80 6chyA1 GLY 102 HA3 0.00 0.16 0.64 -0.51 4.01 4.31 6chyA1 ALA 103 H 0.06 0.54 0.06 -0.55 8.40 8.51 6chyA1 ALA 103 HA 0.03 0.01 0.47 -0.75 4.34 4.09 6chyA1 ALA 103 HB3 0.13 -0.03 -0.03 -0.04 1.41 1.44 6chyA1 SER 104 H -0.03 0.20 0.41 -0.55 8.46 8.50 6chyA1 SER 104 HA -0.00 0.11 0.38 -0.75 4.49 4.22 6chyA1 SER 104 HB2 -0.12 -0.03 -0.11 -0.04 3.95 3.65 6chyA1 SER 104 HB3 -0.07 0.02 0.10 -0.04 3.93 3.93 6chyA1 GLY 105 H 0.09 0.25 -0.29 -0.55 8.43 7.94 6chyA1 GLY 105 HA2 0.12 0.05 0.24 -0.51 4.01 3.91 6chyA1 GLY 105 HA3 -0.05 0.11 0.50 -0.51 4.01 4.05 6chyA1 TRP 106 H -0.33 0.30 0.20 -0.55 7.97 7.59 6chyA1 TRP 106 HA -0.03 0.22 0.81 -0.75 4.62 4.87 6chyA1 TRP 106 HB2 -0.05 -0.00 0.04 -0.04 3.23 3.17 6chyA1 TRP 106 HB3 -0.02 0.02 -0.16 -0.04 3.23 3.03 6chyA1 TRP 106 HD1 -0.08 -0.03 -0.39 -0.04 7.22 6.68 6chyA1 TRP 106 HE1 -0.05 -0.03 -0.12 -0.04 10.20 9.95 6chyA1 TRP 106 HE3 -0.02 -0.01 -0.17 -0.04 7.59 7.35 6chyA1 TRP 106 HZ2 -0.03 -0.02 -0.04 -0.04 7.44 7.31 6chyA1 TRP 106 HZ3 -0.02 0.10 -0.05 -0.04 7.13 7.12 6chyA1 TRP 106 HH2 -0.02 0.03 -0.04 -0.04 7.19 7.12 6chyA1 VAL 107 H 0.10 0.58 0.34 -0.55 8.24 8.71 6chyA1 VAL 107 HA -0.19 0.10 0.64 -0.75 4.13 3.93 6chyA1 VAL 107 HB -0.33 0.06 -0.27 -0.04 2.12 1.54 6chyA1 VAL 107 HG13 -0.63 0.01 -0.22 -0.04 0.97 0.09 6chyA1 VAL 107 HG23 -0.51 0.02 -0.12 -0.04 0.95 0.30 6chyA1 VAL 108 H 0.02 0.17 0.07 -0.55 8.24 7.95 6chyA1 VAL 108 HA 0.10 0.53 0.84 -0.75 4.13 4.84 6chyA1 VAL 108 HB 0.08 -0.01 0.10 -0.04 2.12 2.25 6chyA1 VAL 108 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 6chyA1 VAL 108 HG23 0.18 -0.03 -0.13 -0.04 0.95 0.93 6chyA1 LYS 109 H 0.14 0.34 0.07 -0.55 8.42 8.42 6chyA1 LYS 109 HA 0.37 0.02 0.48 -0.75 4.32 4.44 6chyA1 LYS 109 HB2 0.24 -0.05 0.04 -0.04 1.87 2.06 6chyA1 LYS 109 HB3 0.33 -0.03 -0.09 -0.04 1.79 1.96 6chyA1 LYS 109 HG2 0.12 -0.02 -0.08 -0.04 1.46 1.45 6chyA1 LYS 109 HG3 0.11 0.05 -0.22 -0.04 1.46 1.36 6chyA1 LYS 109 HD2 0.15 0.00 -0.05 -0.04 1.69 1.75 6chyA1 LYS 109 HD3 0.20 -0.01 -0.11 -0.04 1.68 1.72 6chyA1 LYS 109 HE2 0.14 -0.08 -0.04 -0.04 2.99 2.97 6chyA1 LYS 109 HE3 0.09 0.02 -0.03 -0.04 2.99 3.03 6chyA1 PRO 110 HA 0.04 -0.06 0.41 -0.51 4.44 4.31 6chyA1 PRO 110 HB2 -0.01 0.05 -0.04 -0.04 2.28 2.23 6chyA1 PRO 110 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 6chyA1 PRO 110 HG2 0.04 0.03 0.09 -0.04 2.03 2.15 6chyA1 PRO 110 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 6chyA1 PRO 110 HD2 0.05 0.16 0.37 -0.04 3.68 4.23 6chyA1 PRO 110 HD3 0.04 0.02 0.21 -0.04 3.65 3.89 6chyA1 PHE 111 H -0.25 0.22 0.20 -0.55 8.34 7.96 6chyA1 PHE 111 HA 0.01 0.04 0.75 -0.75 4.62 4.66 6chyA1 PHE 111 HB2 0.00 -0.09 0.07 -0.04 3.15 3.09 6chyA1 PHE 111 HB3 0.02 0.31 -0.20 -0.04 3.06 3.14 6chyA1 PHE 111 HD2 0.02 0.03 -0.17 -0.04 7.28 7.12 6chyA1 PHE 111 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.23 6chyA1 PHE 111 HZ 0.02 0.01 -0.12 -0.04 7.32 7.19 6chyA1 THR 112 H 0.14 0.07 0.17 -0.55 8.28 8.11 6chyA1 THR 112 HA -0.04 0.21 0.63 -0.75 4.39 4.43 6chyA1 THR 112 HB 0.02 0.01 0.20 -0.04 4.32 4.51 6chyA1 THR 112 HG23 0.01 0.05 -0.02 -0.04 1.22 1.23 6chyA1 ALA 113 H 0.01 0.21 0.17 -0.55 8.40 8.25 6chyA1 ALA 113 HA 0.07 0.16 0.52 -0.75 4.34 4.33 6chyA1 ALA 113 HB3 0.01 0.07 0.10 -0.04 1.41 1.55 6chyA1 ALA 114 H 0.04 -0.02 -0.08 -0.55 8.40 7.81 6chyA1 ALA 114 HA 0.03 0.22 0.44 -0.75 4.34 4.29 6chyA1 ALA 114 HB3 0.02 0.02 0.04 -0.04 1.41 1.46 6chyA1 THR 115 H 0.07 0.00 -0.09 -0.55 8.28 7.71 6chyA1 THR 115 HA 0.00 0.13 0.35 -0.75 4.39 4.12 6chyA1 THR 115 HB -0.00 0.09 0.09 -0.04 4.32 4.46 6chyA1 THR 115 HG23 0.07 -0.01 0.11 -0.04 1.22 1.34 6chyA1 LEU 116 H 0.18 0.27 -0.41 -0.55 8.37 7.87 6chyA1 LEU 116 HA -0.11 0.02 0.25 -0.75 4.35 3.76 6chyA1 LEU 116 HB2 0.56 -0.02 -0.01 -0.04 1.64 2.13 6chyA1 LEU 116 HB3 0.21 0.07 0.05 -0.04 1.64 1.94 6chyA1 LEU 116 HG 0.04 0.10 -0.34 -0.04 1.64 1.39 6chyA1 LEU 116 HD13 -0.09 -0.03 -0.11 -0.04 0.93 0.66 6chyA1 LEU 116 HD23 0.20 -0.01 -0.14 -0.04 0.89 0.90 6chyA1 GLU 117 H 0.06 0.46 -0.29 -0.55 8.60 8.28 6chyA1 GLU 117 HA 0.06 0.03 0.33 -0.75 4.29 3.96 6chyA1 GLU 117 HB2 0.06 0.20 0.20 -0.04 2.09 2.52 6chyA1 GLU 117 HB3 0.04 0.06 0.11 -0.04 1.99 2.17 6chyA1 GLU 117 HG2 0.08 -0.05 -0.06 -0.04 2.34 2.26 6chyA1 GLU 117 HG3 0.14 0.02 0.10 -0.04 2.34 2.56 6chyA1 GLU 118 H -0.01 0.42 -0.28 -0.55 8.60 8.18 6chyA1 GLU 118 HA -0.01 0.05 0.58 -0.75 4.29 4.16 6chyA1 GLU 118 HB2 -0.05 0.01 0.02 -0.04 2.09 2.04 6chyA1 GLU 118 HB3 -0.02 -0.02 0.08 -0.04 1.99 1.99 6chyA1 GLU 118 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.24 6chyA1 GLU 118 HG3 -0.00 0.37 0.15 -0.04 2.34 2.81 6chyA1 LYS 119 H -0.09 0.42 -0.16 -0.55 8.42 8.04 6chyA1 LYS 119 HA -0.16 0.05 0.35 -0.75 4.32 3.81 6chyA1 LYS 119 HB2 -0.18 0.11 0.11 -0.04 1.87 1.87 6chyA1 LYS 119 HB3 -0.18 -0.04 -0.14 -0.04 1.79 1.39 6chyA1 LYS 119 HG2 -0.19 0.09 -0.09 -0.04 1.46 1.22 6chyA1 LYS 119 HG3 -0.28 -0.09 -0.13 -0.04 1.46 0.92 6chyA1 LYS 119 HD2 -0.30 0.04 0.04 -0.04 1.69 1.43 6chyA1 LYS 119 HD3 -0.19 -0.02 -0.06 -0.04 1.68 1.36 6chyA1 LYS 119 HE2 -0.21 -0.06 0.02 -0.04 2.99 2.70 6chyA1 LYS 119 HE3 -0.26 -0.15 0.10 -0.04 2.99 2.64 6chyA1 LEU 120 H -0.17 0.58 -0.06 -0.55 8.37 8.18 6chyA1 LEU 120 HA -0.48 0.05 0.44 -0.75 4.35 3.61 6chyA1 LEU 120 HB2 -0.21 0.08 0.13 -0.04 1.64 1.60 6chyA1 LEU 120 HB3 -0.97 0.03 -0.03 -0.04 1.64 0.62 6chyA1 LEU 120 HG -0.25 0.03 -0.07 -0.04 1.64 1.31 6chyA1 LEU 120 HD13 -0.27 0.00 -0.12 -0.04 0.93 0.51 6chyA1 LEU 120 HD23 -0.78 -0.01 -0.11 -0.04 0.89 -0.04 6chyA1 ASN 121 H -0.07 0.58 -0.02 -0.55 8.53 8.49 6chyA1 ASN 121 HA 0.33 0.04 0.29 -0.75 4.76 4.67 6chyA1 ASN 121 HB2 0.04 -0.03 0.14 -0.04 2.88 2.99 6chyA1 ASN 121 HB3 0.11 -0.03 0.03 -0.04 2.79 2.86 6chyA1 ASN 121 HD21 0.09 -0.03 -0.01 -0.04 7.03 7.04 6chyA1 ASN 121 HD22 0.06 -0.09 0.00 -0.04 7.74 7.67 6chyA1 LYS 122 H -0.07 0.50 -0.49 -0.55 8.42 7.81 6chyA1 LYS 122 HA 0.01 0.01 0.62 -0.75 4.32 4.20 6chyA1 LYS 122 HB2 -0.03 -0.07 0.14 -0.04 1.87 1.87 6chyA1 LYS 122 HB3 -0.04 0.02 0.12 -0.04 1.79 1.85 6chyA1 LYS 122 HG2 -0.11 0.10 0.12 -0.04 1.46 1.53 6chyA1 LYS 122 HG3 -0.09 0.08 -0.09 -0.04 1.46 1.32 6chyA1 LYS 122 HD2 -0.15 -0.04 0.02 -0.04 1.69 1.48 6chyA1 LYS 122 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.58 6chyA1 LYS 122 HE2 -0.09 -0.03 0.01 -0.04 2.99 2.84 6chyA1 LYS 122 HE3 -0.07 -0.04 0.02 -0.04 2.99 2.85 6chyA1 ILE 123 H -0.13 0.50 -0.20 -0.55 8.25 7.86 6chyA1 ILE 123 HA -0.01 0.10 0.56 -0.75 4.18 4.08 6chyA1 ILE 123 HB -0.07 0.01 0.18 -0.04 1.89 1.97 6chyA1 ILE 123 HG12 -0.05 0.05 -0.00 -0.04 1.49 1.45 6chyA1 ILE 123 HG13 -0.08 0.62 0.14 -0.04 1.21 1.84 6chyA1 ILE 123 HG23 0.04 -0.02 -0.10 -0.04 0.93 0.81 6chyA1 ILE 123 HD13 0.10 -0.09 -0.26 -0.04 0.88 0.59 6chyA1 PHE 124 H -0.11 0.67 -0.05 -0.55 8.34 8.30 6chyA1 PHE 124 HA 0.10 0.04 0.31 -0.75 4.62 4.31 6chyA1 PHE 124 HB2 0.06 0.11 0.11 -0.04 3.15 3.39 6chyA1 PHE 124 HB3 0.07 -0.12 0.01 -0.04 3.06 2.98 6chyA1 PHE 124 HD2 0.11 0.01 -0.06 -0.04 7.28 7.30 6chyA1 PHE 124 HE2 0.02 0.01 -0.08 -0.04 7.38 7.30 6chyA1 PHE 124 HZ -0.46 0.00 -0.08 -0.04 7.32 6.74 6chyA1 GLU 125 H 0.17 0.60 -0.06 -0.55 8.60 8.77 6chyA1 GLU 125 HA 0.10 -0.01 0.39 -0.75 4.29 4.01 6chyA1 GLU 125 HB2 0.05 0.08 0.15 -0.04 2.09 2.33 6chyA1 GLU 125 HB3 0.05 -0.04 -0.04 -0.04 1.99 1.92 6chyA1 GLU 125 HG2 0.06 -0.06 0.05 -0.04 2.34 2.35 6chyA1 GLU 125 HG3 0.11 0.10 0.12 -0.04 2.34 2.63 6chyA1 LYS 126 H 0.05 0.47 -0.29 -0.55 8.42 8.10 6chyA1 LYS 126 HA 0.03 0.02 0.54 -0.75 4.32 4.16 6chyA1 LYS 126 HB2 0.01 -0.10 0.14 -0.04 1.87 1.89 6chyA1 LYS 126 HB3 0.02 0.19 0.21 -0.04 1.79 2.17 6chyA1 LYS 126 HG2 0.02 0.05 -0.17 -0.04 1.46 1.32 6chyA1 LYS 126 HG3 0.02 -0.08 0.13 -0.04 1.46 1.48 6chyA1 LYS 126 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 6chyA1 LYS 126 HD3 0.01 -0.09 0.05 -0.04 1.68 1.60 6chyA1 LYS 126 HE2 -0.01 -0.02 0.07 -0.04 2.99 2.98 6chyA1 LYS 126 HE3 0.00 0.04 0.07 -0.04 2.99 3.06 6chyA1 LEU 127 H 0.09 0.38 -0.30 -0.55 8.37 7.98 6chyA1 LEU 127 HA 0.03 0.16 0.85 -0.75 4.35 4.64 6chyA1 LEU 127 HB2 0.08 0.27 0.14 -0.04 1.64 2.10 6chyA1 LEU 127 HB3 0.07 -0.05 0.07 -0.04 1.64 1.69 6chyA1 LEU 127 HG 0.00 0.04 0.09 -0.04 1.64 1.73 6chyA1 LEU 127 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 6chyA1 LEU 127 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.80 6chyA1 GLY 128 H 0.06 0.27 -0.33 -0.55 8.43 7.89 6chyA1 GLY 128 HA2 0.04 0.00 0.27 -0.51 4.01 3.81 6chyA1 GLY 128 HA3 0.03 0.05 0.42 -0.51 4.01 4.01 6chyA1 MET 129 H 0.11 0.56 -0.08 -0.55 8.47 8.51 6chyA1 MET 129 HA 0.04 0.18 0.43 -0.75 4.52 4.42 6chyA1 MET 129 HB2 0.28 0.01 0.16 -0.04 2.15 2.56 6chyA1 MET 129 HB3 0.12 -0.09 0.04 -0.04 2.03 2.07 6chyA1 MET 129 HG2 0.08 0.02 -0.16 -0.04 2.63 2.54 6chyA1 MET 129 HG3 0.11 0.06 -0.34 -0.04 2.56 2.35 6chyA1 MET 129 HE3 0.24 -0.01 0.01 -0.04 2.10 2.30