============================================================================= 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 18 1.000 12.773 15.805 14.630 -99.200 -91.000 PHE 33 1.000 7.361 13.990 13.056 -99.200 -91.000 HIS 40 0.900 14.808 13.489 21.477 -99.200 -91.000 TYR 55 0.840 3.088 26.690 16.142 -99.200 -91.000 PHE 68 1.000 3.412 17.131 6.931 -99.200 -91.000 TYR 74 0.840 4.365 21.834 5.579 -99.200 -91.000 PHE 76 1.000 7.022 20.000 10.817 -99.200 -91.000 HIS 81 0.900 16.531 17.398 23.053 -99.200 -91.000 TYR 82 0.840 15.770 26.442 17.013 -99.200 -91.000 HIS 107 0.900 16.808 28.137 11.640 -99.200 -91.000 PHE 119 1.000 16.055 25.066 3.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pmyA1 ASP 1 HA -0.01 -0.05 0.17 -0.75 4.63 3.99 1pmyA1 ASP 1 HB2 -0.02 -0.05 0.10 -0.04 2.71 2.70 1pmyA1 ASP 1 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 1pmyA1 GLU 2 H -0.02 0.15 0.11 -0.55 8.60 8.29 1pmyA1 GLU 2 HA -0.04 0.35 1.13 -0.75 4.29 4.98 1pmyA1 GLU 2 HB2 -0.02 -0.01 -0.09 -0.04 2.09 1.93 1pmyA1 GLU 2 HB3 -0.03 -0.04 0.07 -0.04 1.99 1.94 1pmyA1 GLU 2 HG2 -0.06 0.00 -0.52 -0.04 2.34 1.73 1pmyA1 GLU 2 HG3 -0.05 -0.03 -0.33 -0.04 2.34 1.89 1pmyA1 VAL 3 H -0.08 0.69 0.39 -0.55 8.24 8.69 1pmyA1 VAL 3 HA -0.07 0.07 0.74 -0.75 4.13 4.12 1pmyA1 VAL 3 HB -0.13 0.04 0.15 -0.04 2.12 2.14 1pmyA1 VAL 3 HG13 -0.11 -0.00 -0.11 -0.04 0.97 0.70 1pmyA1 VAL 3 HG23 -0.07 0.02 -0.08 -0.04 0.95 0.77 1pmyA1 ALA 4 H -0.08 0.19 0.22 -0.55 8.40 8.18 1pmyA1 ALA 4 HA -0.14 0.32 0.94 -0.75 4.34 4.70 1pmyA1 ALA 4 HB3 -0.05 -0.01 0.01 -0.04 1.41 1.33 1pmyA1 VAL 5 H -0.18 0.70 0.32 -0.55 8.24 8.53 1pmyA1 VAL 5 HA -0.03 0.28 0.76 -0.75 4.13 4.38 1pmyA1 VAL 5 HB -0.51 -0.07 -0.07 -0.04 2.12 1.43 1pmyA1 VAL 5 HG13 0.21 0.01 -0.32 -0.04 0.97 0.83 1pmyA1 VAL 5 HG23 -0.22 0.00 -0.34 -0.04 0.95 0.35 1pmyA1 LYS 6 H 0.05 0.61 0.29 -0.55 8.42 8.81 1pmyA1 LYS 6 HA 0.07 0.10 0.91 -0.75 4.32 4.65 1pmyA1 LYS 6 HB2 0.02 -0.02 0.00 -0.04 1.87 1.84 1pmyA1 LYS 6 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 1pmyA1 LYS 6 HG2 0.01 0.16 0.12 -0.04 1.46 1.71 1pmyA1 LYS 6 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 1pmyA1 LYS 6 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 1pmyA1 LYS 6 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 1pmyA1 LYS 6 HE2 -0.01 -0.02 -0.22 -0.04 2.99 2.69 1pmyA1 LYS 6 HE3 0.00 -0.26 -0.64 -0.04 2.99 2.05 1pmyA1 MET 7 H 0.07 0.55 0.32 -0.55 8.47 8.86 1pmyA1 MET 7 HA -0.28 0.17 0.69 -0.75 4.52 4.35 1pmyA1 MET 7 HB2 0.07 -0.00 0.11 -0.04 2.15 2.29 1pmyA1 MET 7 HB3 -0.14 -0.03 -0.08 -0.04 2.03 1.73 1pmyA1 MET 7 HG2 0.23 0.07 -0.28 -0.04 2.63 2.61 1pmyA1 MET 7 HG3 0.28 -0.02 -0.29 -0.04 2.56 2.49 1pmyA1 MET 7 HE3 0.14 0.03 -0.45 -0.04 2.10 1.78 1pmyA1 LEU 8 H -0.35 0.81 0.23 -0.55 8.37 8.51 1pmyA1 LEU 8 HA -0.07 0.08 0.97 -0.75 4.35 4.58 1pmyA1 LEU 8 HB2 -0.11 0.08 -0.17 -0.04 1.64 1.40 1pmyA1 LEU 8 HB3 -0.06 0.00 -0.16 -0.04 1.64 1.38 1pmyA1 LEU 8 HG -0.04 -0.08 -0.50 -0.04 1.64 0.97 1pmyA1 LEU 8 HD13 -0.02 0.03 -0.13 -0.04 0.93 0.77 1pmyA1 LEU 8 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.77 1pmyA1 ASN 9 H 0.04 0.16 0.15 -0.55 8.53 8.33 1pmyA1 ASN 9 HA 0.01 0.09 0.64 -0.75 4.76 4.75 1pmyA1 ASN 9 HB2 0.02 -0.01 0.12 -0.04 2.88 2.98 1pmyA1 ASN 9 HB3 -0.01 0.01 0.01 -0.04 2.79 2.77 1pmyA1 ASN 9 HD21 0.00 0.03 0.02 -0.04 7.03 7.05 1pmyA1 ASN 9 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1pmyA1 SER 10 H -0.03 0.15 -0.03 -0.55 8.46 8.01 1pmyA1 SER 10 HA -0.04 0.32 0.61 -0.75 4.49 4.63 1pmyA1 SER 10 HB2 -0.02 -0.01 -0.18 -0.04 3.95 3.69 1pmyA1 SER 10 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.87 1pmyA1 GLY 11 H -0.03 0.70 0.13 -0.55 8.43 8.68 1pmyA1 GLY 11 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 1pmyA1 GLY 11 HA3 -0.02 0.06 0.28 -0.51 4.01 3.82 1pmyA1 PRO 12 HA -0.00 -0.01 0.49 -0.51 4.44 4.40 1pmyA1 PRO 12 HB2 0.00 0.06 0.14 -0.04 2.28 2.45 1pmyA1 PRO 12 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1pmyA1 PRO 12 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 1pmyA1 PRO 12 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1pmyA1 PRO 12 HD2 -0.00 0.15 0.09 -0.04 3.68 3.88 1pmyA1 PRO 12 HD3 -0.01 0.12 0.16 -0.04 3.65 3.88 1pmyA1 GLY 13 H -0.01 0.09 0.23 -0.55 8.43 8.20 1pmyA1 GLY 13 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.81 1pmyA1 GLY 13 HA3 -0.00 0.21 0.61 -0.51 4.01 4.31 1pmyA1 GLY 14 H -0.02 0.54 -0.05 -0.55 8.43 8.36 1pmyA1 GLY 14 HA2 -0.02 -0.07 0.26 -0.51 4.01 3.68 1pmyA1 GLY 14 HA3 -0.02 0.18 0.94 -0.51 4.01 4.60 1pmyA1 MET 15 H -0.03 0.10 0.15 -0.55 8.47 8.15 1pmyA1 MET 15 HA -0.05 0.18 0.79 -0.75 4.52 4.68 1pmyA1 MET 15 HB2 -0.05 0.02 0.07 -0.04 2.15 2.14 1pmyA1 MET 15 HB3 -0.06 0.04 0.16 -0.04 2.03 2.13 1pmyA1 MET 15 HG2 -0.03 -0.03 0.12 -0.04 2.63 2.65 1pmyA1 MET 15 HG3 -0.03 -0.02 0.06 -0.04 2.56 2.52 1pmyA1 MET 15 HE3 -0.03 0.06 -0.02 -0.04 2.10 2.07 1pmyA1 MET 16 H -0.10 0.61 0.17 -0.55 8.47 8.60 1pmyA1 MET 16 HA -0.19 0.12 0.43 -0.75 4.52 4.12 1pmyA1 MET 16 HB2 -0.09 0.20 0.08 -0.04 2.15 2.29 1pmyA1 MET 16 HB3 -0.18 -0.10 0.04 -0.04 2.03 1.76 1pmyA1 MET 16 HG2 -0.15 -0.07 -0.26 -0.04 2.63 2.12 1pmyA1 MET 16 HG3 -0.27 -0.07 -0.05 -0.04 2.56 2.13 1pmyA1 MET 16 HE3 -0.22 -0.02 0.01 -0.04 2.10 1.83 1pmyA1 VAL 17 H -0.20 0.36 0.01 -0.55 8.24 7.85 1pmyA1 VAL 17 HA -0.10 0.20 0.80 -0.75 4.13 4.27 1pmyA1 VAL 17 HB -0.00 0.13 -0.02 -0.04 2.12 2.18 1pmyA1 VAL 17 HG13 -0.03 0.02 -0.71 -0.04 0.97 0.21 1pmyA1 VAL 17 HG23 -0.05 -0.07 -0.43 -0.04 0.95 0.36 1pmyA1 PHE 18 H 0.13 0.27 0.13 -0.55 8.34 8.32 1pmyA1 PHE 18 HA -0.00 0.23 0.78 -0.75 4.62 4.87 1pmyA1 PHE 18 HB2 0.05 0.05 -0.05 -0.04 3.15 3.16 1pmyA1 PHE 18 HB3 0.08 0.09 -0.19 -0.04 3.06 3.00 1pmyA1 PHE 18 HD2 0.12 0.10 -0.39 -0.04 7.28 7.07 1pmyA1 PHE 18 HE2 -0.01 -0.00 -0.45 -0.04 7.38 6.87 1pmyA1 PHE 18 HZ -0.04 0.12 -0.34 -0.04 7.32 7.03 1pmyA1 ASP 19 H 0.15 0.45 0.11 -0.55 8.40 8.56 1pmyA1 ASP 19 HA 0.05 0.05 0.73 -0.75 4.63 4.70 1pmyA1 ASP 19 HB2 0.02 0.04 -0.24 -0.04 2.71 2.49 1pmyA1 ASP 19 HB3 0.02 -0.05 0.10 -0.04 2.70 2.73 1pmyA1 PRO 20 HA 0.02 0.06 0.41 -0.51 4.44 4.43 1pmyA1 PRO 20 HB2 -0.02 0.11 0.04 -0.04 2.28 2.37 1pmyA1 PRO 20 HB3 -0.01 0.02 0.16 -0.04 2.02 2.14 1pmyA1 PRO 20 HG2 -0.05 0.01 -0.10 -0.04 2.03 1.85 1pmyA1 PRO 20 HG3 -0.04 0.05 0.09 -0.04 2.03 2.08 1pmyA1 PRO 20 HD2 -0.03 0.14 0.43 -0.04 3.68 4.18 1pmyA1 PRO 20 HD3 -0.02 0.10 0.28 -0.04 3.65 3.97 1pmyA1 ALA 21 H 0.02 0.12 0.17 -0.55 8.40 8.17 1pmyA1 ALA 21 HA 0.09 0.11 0.60 -0.75 4.34 4.39 1pmyA1 ALA 21 HB3 0.06 0.07 0.20 -0.04 1.41 1.70 1pmyA1 LEU 22 H -0.01 0.06 -0.04 -0.55 8.37 7.84 1pmyA1 LEU 22 HA -0.06 0.38 0.91 -0.75 4.35 4.83 1pmyA1 LEU 22 HB2 -0.06 0.01 -0.04 -0.04 1.64 1.51 1pmyA1 LEU 22 HB3 -0.04 -0.07 0.10 -0.04 1.64 1.60 1pmyA1 LEU 22 HG -0.05 -0.03 -0.26 -0.04 1.64 1.26 1pmyA1 LEU 22 HD13 -0.09 0.04 -0.08 -0.04 0.93 0.76 1pmyA1 LEU 22 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 1pmyA1 VAL 23 H -0.07 0.65 0.28 -0.55 8.24 8.55 1pmyA1 VAL 23 HA -0.08 0.12 0.85 -0.75 4.13 4.27 1pmyA1 VAL 23 HB -0.14 -0.04 -0.01 -0.04 2.12 1.89 1pmyA1 VAL 23 HG13 -0.16 0.00 -0.27 -0.04 0.97 0.50 1pmyA1 VAL 23 HG23 -0.11 0.00 -0.33 -0.04 0.95 0.47 1pmyA1 ARG 24 H -0.08 0.18 0.12 -0.55 8.46 8.13 1pmyA1 ARG 24 HA -0.08 0.22 0.87 -0.75 4.34 4.60 1pmyA1 ARG 24 HB2 -0.05 -0.04 0.14 -0.04 1.90 1.91 1pmyA1 ARG 24 HB3 -0.04 0.05 0.05 -0.04 1.80 1.82 1pmyA1 ARG 24 HG2 -0.04 0.05 -0.09 -0.04 1.67 1.55 1pmyA1 ARG 24 HG3 -0.05 -0.08 -0.18 -0.04 1.67 1.32 1pmyA1 ARG 24 HD2 -0.03 -0.04 -0.00 -0.04 3.22 3.11 1pmyA1 ARG 24 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.17 1pmyA1 LEU 25 H -0.11 0.79 0.44 -0.55 8.37 8.94 1pmyA1 LEU 25 HA -0.09 0.13 0.84 -0.75 4.35 4.48 1pmyA1 LEU 25 HB2 -0.24 0.01 -0.10 -0.04 1.64 1.27 1pmyA1 LEU 25 HB3 -0.14 0.10 -0.05 -0.04 1.64 1.51 1pmyA1 LEU 25 HG -0.29 -0.03 -0.42 -0.04 1.64 0.86 1pmyA1 LEU 25 HD13 -0.59 -0.01 -0.30 -0.04 0.93 0.00 1pmyA1 LEU 25 HD23 -0.14 0.04 -0.13 -0.04 0.89 0.63 1pmyA1 LYS 26 H -0.04 0.21 0.20 -0.55 8.42 8.24 1pmyA1 LYS 26 HA -0.01 0.04 0.81 -0.75 4.32 4.41 1pmyA1 LYS 26 HB2 -0.01 0.04 0.07 -0.04 1.87 1.93 1pmyA1 LYS 26 HB3 -0.00 0.09 0.11 -0.04 1.79 1.95 1pmyA1 LYS 26 HG2 -0.02 -0.01 -0.14 -0.04 1.46 1.25 1pmyA1 LYS 26 HG3 -0.02 0.02 -0.02 -0.04 1.46 1.40 1pmyA1 LYS 26 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1pmyA1 LYS 26 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 1pmyA1 LYS 26 HE2 0.00 0.05 0.13 -0.04 2.99 3.12 1pmyA1 LYS 26 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.95 1pmyA1 PRO 27 HA 0.07 0.15 0.42 -0.51 4.44 4.57 1pmyA1 PRO 27 HB2 0.04 0.02 0.06 -0.04 2.28 2.36 1pmyA1 PRO 27 HB3 0.06 0.20 0.09 -0.04 2.02 2.32 1pmyA1 PRO 27 HG2 0.03 0.03 0.13 -0.04 2.03 2.17 1pmyA1 PRO 27 HG3 0.04 -0.03 0.09 -0.04 2.03 2.09 1pmyA1 PRO 27 HD2 0.01 0.12 0.25 -0.04 3.68 4.02 1pmyA1 PRO 27 HD3 0.01 0.04 0.29 -0.04 3.65 3.95 1pmyA1 GLY 28 H 0.08 0.76 0.41 -0.55 8.43 9.13 1pmyA1 GLY 28 HA2 0.04 -0.09 0.36 -0.51 4.01 3.81 1pmyA1 GLY 28 HA3 0.03 0.09 0.72 -0.51 4.01 4.34 1pmyA1 ASP 29 H 0.03 0.41 -0.18 -0.55 8.40 8.11 1pmyA1 ASP 29 HA 0.01 0.28 0.48 -0.75 4.63 4.65 1pmyA1 ASP 29 HB2 -0.03 -0.11 0.10 -0.04 2.71 2.63 1pmyA1 ASP 29 HB3 -0.02 0.13 0.22 -0.04 2.70 2.99 1pmyA1 SER 30 H 0.01 0.64 0.44 -0.55 8.46 9.01 1pmyA1 SER 30 HA 0.17 0.26 1.00 -0.75 4.49 5.17 1pmyA1 SER 30 HB2 0.00 -0.03 -0.12 -0.04 3.95 3.76 1pmyA1 SER 30 HB3 0.02 -0.01 -0.14 -0.04 3.93 3.77 1pmyA1 ILE 31 H 0.08 0.53 0.33 -0.55 8.25 8.63 1pmyA1 ILE 31 HA -0.17 0.31 1.07 -0.75 4.18 4.64 1pmyA1 ILE 31 HB -0.23 -0.08 0.03 -0.04 1.89 1.57 1pmyA1 ILE 31 HG12 -0.24 0.03 -0.11 -0.04 1.49 1.13 1pmyA1 ILE 31 HG13 -0.10 -0.03 -0.34 -0.04 1.21 0.70 1pmyA1 ILE 31 HG23 -1.13 -0.02 -0.33 -0.04 0.93 -0.60 1pmyA1 ILE 31 HD13 -0.19 -0.01 -0.20 -0.04 0.88 0.44 1pmyA1 LYS 32 H -0.19 0.79 0.30 -0.55 8.42 8.76 1pmyA1 LYS 32 HA -0.05 0.23 0.97 -0.75 4.32 4.72 1pmyA1 LYS 32 HB2 -0.05 -0.04 -0.06 -0.04 1.87 1.68 1pmyA1 LYS 32 HB3 -0.07 -0.05 0.06 -0.04 1.79 1.69 1pmyA1 LYS 32 HG2 0.00 0.04 -0.29 -0.04 1.46 1.17 1pmyA1 LYS 32 HG3 0.00 0.00 -0.09 -0.04 1.46 1.33 1pmyA1 LYS 32 HD2 -0.02 -0.01 -0.10 -0.04 1.69 1.52 1pmyA1 LYS 32 HD3 -0.00 -0.02 -0.10 -0.04 1.68 1.51 1pmyA1 LYS 32 HE2 -0.01 -0.00 -0.10 -0.04 2.99 2.83 1pmyA1 LYS 32 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1pmyA1 PHE 33 H 0.16 0.62 0.27 -0.55 8.34 8.84 1pmyA1 PHE 33 HA 0.02 0.27 0.71 -0.75 4.62 4.87 1pmyA1 PHE 33 HB2 -0.00 -0.05 0.14 -0.04 3.15 3.20 1pmyA1 PHE 33 HB3 0.08 0.00 -0.12 -0.04 3.06 2.98 1pmyA1 PHE 33 HD2 0.00 0.05 -0.20 -0.04 7.28 7.09 1pmyA1 PHE 33 HE2 -0.40 0.01 -0.21 -0.04 7.38 6.75 1pmyA1 PHE 33 HZ -0.50 0.02 -0.22 -0.04 7.32 6.58 1pmyA1 LEU 34 H 0.12 0.86 0.49 -0.55 8.37 9.29 1pmyA1 LEU 34 HA 0.07 0.16 0.78 -0.75 4.35 4.61 1pmyA1 LEU 34 HB2 0.04 -0.03 0.12 -0.04 1.64 1.73 1pmyA1 LEU 34 HB3 0.04 -0.00 -0.08 -0.04 1.64 1.55 1pmyA1 LEU 34 HG 0.00 0.11 -0.27 -0.04 1.64 1.44 1pmyA1 LEU 34 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1pmyA1 LEU 34 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 1pmyA1 PRO 35 HA 0.10 0.14 0.37 -0.51 4.44 4.54 1pmyA1 PRO 35 HB2 0.06 0.05 0.01 -0.04 2.28 2.35 1pmyA1 PRO 35 HB3 0.07 -0.00 -0.32 -0.04 2.02 1.73 1pmyA1 PRO 35 HG2 0.04 0.03 -0.01 -0.04 2.03 2.05 1pmyA1 PRO 35 HG3 0.04 -0.02 -0.07 -0.04 2.03 1.94 1pmyA1 PRO 35 HD2 0.05 0.07 0.11 -0.04 3.68 3.87 1pmyA1 PRO 35 HD3 0.07 0.18 0.03 -0.04 3.65 3.89 1pmyA1 THR 36 H 0.06 0.41 0.10 -0.55 8.28 8.30 1pmyA1 THR 36 HA 0.03 -0.02 0.25 -0.75 4.39 3.90 1pmyA1 THR 36 HB 0.02 0.07 0.04 -0.04 4.32 4.41 1pmyA1 THR 36 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 1pmyA1 ASP 37 H 0.09 0.51 0.12 -0.55 8.40 8.57 1pmyA1 ASP 37 HA 0.05 0.12 0.83 -0.75 4.63 4.88 1pmyA1 ASP 37 HB2 0.21 0.03 0.10 -0.04 2.71 3.01 1pmyA1 ASP 37 HB3 0.11 0.07 0.10 -0.04 2.70 2.94 1pmyA1 LYS 38 H 0.02 0.09 0.09 -0.55 8.42 8.07 1pmyA1 LYS 38 HA 0.02 0.10 0.62 -0.75 4.32 4.31 1pmyA1 LYS 38 HB2 0.00 0.08 0.10 -0.04 1.87 2.01 1pmyA1 LYS 38 HB3 -0.00 -0.02 0.12 -0.04 1.79 1.85 1pmyA1 LYS 38 HG2 -0.05 0.05 -0.64 -0.04 1.46 0.78 1pmyA1 LYS 38 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.36 1pmyA1 LYS 38 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 1pmyA1 LYS 38 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1pmyA1 LYS 38 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1pmyA1 LYS 38 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1pmyA1 GLY 39 H -0.04 0.13 0.15 -0.55 8.43 8.12 1pmyA1 GLY 39 HA2 -0.09 0.00 0.27 -0.51 4.01 3.69 1pmyA1 GLY 39 HA3 -0.16 0.15 0.55 -0.51 4.01 4.04 1pmyA1 HIS 40 H -0.00 0.11 -0.09 -0.55 8.41 7.89 1pmyA1 HIS 40 HA 0.00 0.13 0.76 -0.75 4.63 4.78 1pmyA1 HIS 40 HB2 -0.00 0.04 -0.12 -0.04 3.26 3.14 1pmyA1 HIS 40 HB3 -0.06 0.06 -0.04 -0.04 3.20 3.12 1pmyA1 HIS 40 HD2 -0.00 0.26 -0.43 -0.04 6.97 6.75 1pmyA1 HIS 40 HE1 -0.29 -0.01 -0.18 -0.04 7.75 7.22 1pmyA1 ASN 41 H 0.09 0.19 0.11 -0.55 8.53 8.38 1pmyA1 ASN 41 HA 0.03 0.25 0.48 -0.75 4.76 4.77 1pmyA1 ASN 41 HB2 -0.01 0.01 -0.15 -0.04 2.88 2.69 1pmyA1 ASN 41 HB3 0.01 -0.03 -0.27 -0.04 2.79 2.45 1pmyA1 ASN 41 HD21 0.01 -0.06 -0.11 -0.04 7.03 6.84 1pmyA1 ASN 41 HD22 0.00 0.58 -0.00 -0.04 7.74 8.28 1pmyA1 VAL 42 H -0.07 0.20 0.08 -0.55 8.24 7.89 1pmyA1 VAL 42 HA -0.00 0.37 0.80 -0.75 4.13 4.54 1pmyA1 VAL 42 HB -0.51 -0.07 -0.05 -0.04 2.12 1.44 1pmyA1 VAL 42 HG13 -0.90 0.02 -0.22 -0.04 0.97 -0.17 1pmyA1 VAL 42 HG23 -0.95 0.01 -0.38 -0.04 0.95 -0.41 1pmyA1 GLU 43 H 0.06 0.65 0.29 -0.55 8.60 9.05 1pmyA1 GLU 43 HA -0.07 0.25 0.70 -0.75 4.29 4.42 1pmyA1 GLU 43 HB2 0.01 -0.07 -0.06 -0.04 2.09 1.93 1pmyA1 GLU 43 HB3 0.03 -0.07 -0.04 -0.04 1.99 1.87 1pmyA1 GLU 43 HG2 -0.02 0.32 -0.05 -0.04 2.34 2.55 1pmyA1 GLU 43 HG3 -0.05 0.12 0.27 -0.04 2.34 2.64 1pmyA1 THR 44 H -0.34 0.53 0.31 -0.55 8.28 8.24 1pmyA1 THR 44 HA -0.15 0.17 0.53 -0.75 4.39 4.19 1pmyA1 THR 44 HB -1.14 -0.04 0.08 -0.04 4.32 3.18 1pmyA1 THR 44 HG23 -0.10 0.01 -0.32 -0.04 1.22 0.77 1pmyA1 ILE 45 H -0.16 0.61 0.23 -0.55 8.25 8.39 1pmyA1 ILE 45 HA -0.04 0.10 0.76 -0.75 4.18 4.25 1pmyA1 ILE 45 HB 0.00 0.03 0.06 -0.04 1.89 1.93 1pmyA1 ILE 45 HG12 -0.11 -0.01 -0.07 -0.04 1.49 1.26 1pmyA1 ILE 45 HG13 -0.02 -0.03 -0.26 -0.04 1.21 0.87 1pmyA1 ILE 45 HG23 0.11 0.04 -0.12 -0.04 0.93 0.92 1pmyA1 ILE 45 HD13 0.12 -0.00 -0.30 -0.04 0.88 0.65 1pmyA1 LYS 46 H 0.06 0.15 0.01 -0.55 8.42 8.08 1pmyA1 LYS 46 HA 0.07 -0.03 0.44 -0.75 4.32 4.06 1pmyA1 LYS 46 HB2 0.12 0.02 0.09 -0.04 1.87 2.06 1pmyA1 LYS 46 HB3 0.03 0.02 0.07 -0.04 1.79 1.88 1pmyA1 LYS 46 HG2 0.02 0.04 -0.14 -0.04 1.46 1.34 1pmyA1 LYS 46 HG3 0.06 -0.05 0.06 -0.04 1.46 1.50 1pmyA1 LYS 46 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1pmyA1 LYS 46 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 1pmyA1 LYS 46 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1pmyA1 LYS 46 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1pmyA1 GLY 47 H 0.01 0.11 0.13 -0.55 8.43 8.13 1pmyA1 GLY 47 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.74 1pmyA1 GLY 47 HA3 -0.00 0.15 0.57 -0.51 4.01 4.22 1pmyA1 MET 48 H -0.02 0.37 -0.19 -0.55 8.47 8.08 1pmyA1 MET 48 HA -0.01 0.20 0.88 -0.75 4.52 4.84 1pmyA1 MET 48 HB2 -0.03 0.05 0.25 -0.04 2.15 2.37 1pmyA1 MET 48 HB3 0.01 -0.08 0.10 -0.04 2.03 2.02 1pmyA1 MET 48 HG2 0.11 0.16 -0.07 -0.04 2.63 2.79 1pmyA1 MET 48 HG3 0.08 0.01 -0.35 -0.04 2.56 2.26 1pmyA1 MET 48 HE3 0.29 -0.00 -0.11 -0.04 2.10 2.24 1pmyA1 ALA 49 H -0.09 0.23 -0.11 -0.55 8.40 7.87 1pmyA1 ALA 49 HA -0.46 0.27 0.65 -0.75 4.34 4.05 1pmyA1 ALA 49 HB3 -0.12 0.01 -0.10 -0.04 1.41 1.16 1pmyA1 PRO 50 HA -0.10 -0.04 0.44 -0.51 4.44 4.23 1pmyA1 PRO 50 HB2 -0.06 0.08 0.03 -0.04 2.28 2.30 1pmyA1 PRO 50 HB3 -0.13 -0.07 0.11 -0.04 2.02 1.90 1pmyA1 PRO 50 HG2 -0.12 -0.06 -0.10 -0.04 2.03 1.71 1pmyA1 PRO 50 HG3 -0.24 0.17 -0.34 -0.04 2.03 1.58 1pmyA1 PRO 50 HD2 -1.20 0.08 0.07 -0.04 3.68 2.59 1pmyA1 PRO 50 HD3 -0.95 0.29 -0.08 -0.04 3.65 2.87 1pmyA1 ASP 51 H -0.03 0.04 0.18 -0.55 8.40 8.04 1pmyA1 ASP 51 HA -0.01 0.06 0.52 -0.75 4.63 4.45 1pmyA1 ASP 51 HB2 -0.00 0.01 0.12 -0.04 2.71 2.80 1pmyA1 ASP 51 HB3 -0.01 0.04 0.13 -0.04 2.70 2.81 1pmyA1 GLY 52 H 0.02 0.16 0.14 -0.55 8.43 8.20 1pmyA1 GLY 52 HA2 0.03 -0.01 0.30 -0.51 4.01 3.82 1pmyA1 GLY 52 HA3 0.03 0.14 0.54 -0.51 4.01 4.21 1pmyA1 ALA 53 H 0.04 0.45 -0.37 -0.55 8.40 7.96 1pmyA1 ALA 53 HA 0.11 -0.03 0.53 -0.75 4.34 4.19 1pmyA1 ALA 53 HB3 0.19 0.03 0.01 -0.04 1.41 1.59 1pmyA1 ASP 54 H 0.07 0.07 0.15 -0.55 8.40 8.14 1pmyA1 ASP 54 HA 0.08 0.05 0.49 -0.75 4.63 4.50 1pmyA1 ASP 54 HB2 0.02 -0.01 -0.02 -0.04 2.71 2.66 1pmyA1 ASP 54 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 1pmyA1 TYR 55 H 0.19 0.09 0.14 -0.55 8.29 8.16 1pmyA1 TYR 55 HA 0.06 0.04 0.39 -0.75 4.56 4.29 1pmyA1 TYR 55 HB2 0.02 0.01 0.09 -0.04 3.06 3.14 1pmyA1 TYR 55 HB3 0.02 -0.01 0.08 -0.04 2.98 3.03 1pmyA1 TYR 55 HD2 0.02 -0.02 -0.20 -0.04 7.15 6.90 1pmyA1 TYR 55 HE2 0.00 -0.04 -0.07 -0.04 6.85 6.70 1pmyA1 VAL 56 H -0.37 0.12 0.21 -0.55 8.24 7.65 1pmyA1 VAL 56 HA -0.03 0.16 0.78 -0.75 4.13 4.28 1pmyA1 VAL 56 HB 0.05 -0.08 0.05 -0.04 2.12 2.09 1pmyA1 VAL 56 HG13 -0.17 0.02 -0.22 -0.04 0.97 0.56 1pmyA1 VAL 56 HG23 -0.01 0.06 -0.12 -0.04 0.95 0.84 1pmyA1 LYS 57 H -0.00 0.23 0.04 -0.55 8.42 8.13 1pmyA1 LYS 57 HA -0.01 0.19 0.75 -0.75 4.32 4.49 1pmyA1 LYS 57 HB2 0.25 0.01 -0.06 -0.04 1.87 2.02 1pmyA1 LYS 57 HB3 0.11 -0.01 0.11 -0.04 1.79 1.95 1pmyA1 LYS 57 HG2 0.04 0.14 -0.07 -0.04 1.46 1.53 1pmyA1 LYS 57 HG3 0.10 -0.03 0.08 -0.04 1.46 1.57 1pmyA1 LYS 57 HD2 0.04 0.02 -0.12 -0.04 1.69 1.59 1pmyA1 LYS 57 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.62 1pmyA1 LYS 57 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.97 1pmyA1 LYS 57 HE3 0.10 -0.01 -0.02 -0.04 2.99 3.01 1pmyA1 THR 58 H -0.05 0.54 0.24 -0.55 8.28 8.46 1pmyA1 THR 58 HA -0.02 0.13 0.63 -0.75 4.39 4.38 1pmyA1 THR 58 HB -0.03 0.07 0.09 -0.04 4.32 4.40 1pmyA1 THR 58 HG23 -0.10 0.02 -0.08 -0.04 1.22 1.02 1pmyA1 THR 59 H -0.00 0.16 0.15 -0.55 8.28 8.04 1pmyA1 THR 59 HA 0.00 0.04 0.64 -0.75 4.39 4.32 1pmyA1 THR 59 HB 0.01 0.01 0.13 -0.04 4.32 4.42 1pmyA1 THR 59 HG23 0.00 0.05 -0.02 -0.04 1.22 1.22 1pmyA1 VAL 60 H -0.00 0.11 0.14 -0.55 8.24 7.94 1pmyA1 VAL 60 HA 0.01 0.21 0.51 -0.75 4.13 4.10 1pmyA1 VAL 60 HB -0.02 -0.01 0.10 -0.04 2.12 2.15 1pmyA1 VAL 60 HG13 -0.04 -0.01 -0.26 -0.04 0.97 0.62 1pmyA1 VAL 60 HG23 -0.03 0.00 -0.11 -0.04 0.95 0.77 1pmyA1 GLY 61 H 0.02 0.64 0.33 -0.55 8.43 8.88 1pmyA1 GLY 61 HA2 0.03 -0.07 0.45 -0.51 4.01 3.91 1pmyA1 GLY 61 HA3 0.01 0.02 0.46 -0.51 4.01 3.99 1pmyA1 GLN 62 H 0.03 0.43 -0.24 -0.55 8.47 8.14 1pmyA1 GLN 62 HA 0.03 0.13 0.92 -0.75 4.36 4.67 1pmyA1 GLN 62 HB2 0.02 0.01 0.00 -0.04 2.15 2.15 1pmyA1 GLN 62 HB3 0.02 0.11 0.02 -0.04 2.02 2.13 1pmyA1 GLN 62 HG2 0.01 0.02 -0.09 -0.04 2.40 2.30 1pmyA1 GLN 62 HG3 0.01 0.06 -0.21 -0.04 2.39 2.21 1pmyA1 GLN 62 HE21 0.01 -0.04 0.03 -0.04 6.97 6.93 1pmyA1 GLN 62 HE22 0.01 0.08 0.03 -0.04 7.69 7.77 1pmyA1 GLU 63 H 0.03 0.06 0.19 -0.55 8.60 8.34 1pmyA1 GLU 63 HA 0.08 0.19 0.47 -0.75 4.29 4.27 1pmyA1 GLU 63 HB2 0.03 -0.06 -0.01 -0.04 2.09 2.00 1pmyA1 GLU 63 HB3 0.04 0.04 0.04 -0.04 1.99 2.07 1pmyA1 GLU 63 HG2 0.03 0.01 0.10 -0.04 2.34 2.44 1pmyA1 GLU 63 HG3 0.02 -0.03 0.09 -0.04 2.34 2.38 1pmyA1 ALA 64 H 0.12 0.52 0.36 -0.55 8.40 8.85 1pmyA1 ALA 64 HA 0.04 0.12 0.78 -0.75 4.34 4.53 1pmyA1 ALA 64 HB3 0.04 0.01 -0.06 -0.04 1.41 1.37 1pmyA1 VAL 65 H 0.03 0.21 0.18 -0.55 8.24 8.11 1pmyA1 VAL 65 HA 0.04 0.39 1.03 -0.75 4.13 4.84 1pmyA1 VAL 65 HB -0.00 -0.03 0.06 -0.04 2.12 2.11 1pmyA1 VAL 65 HG13 -0.02 0.01 -0.23 -0.04 0.97 0.68 1pmyA1 VAL 65 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.75 1pmyA1 VAL 66 H 0.01 0.62 0.26 -0.55 8.24 8.58 1pmyA1 VAL 66 HA -0.14 0.13 0.92 -0.75 4.13 4.28 1pmyA1 VAL 66 HB -0.08 -0.02 0.05 -0.04 2.12 2.03 1pmyA1 VAL 66 HG13 -0.67 0.02 -0.16 -0.04 0.97 0.12 1pmyA1 VAL 66 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.55 1pmyA1 LYS 67 H -0.17 0.14 0.10 -0.55 8.42 7.94 1pmyA1 LYS 67 HA -0.01 0.24 0.79 -0.75 4.32 4.58 1pmyA1 LYS 67 HB2 -0.04 -0.04 -0.02 -0.04 1.87 1.73 1pmyA1 LYS 67 HB3 -0.06 -0.06 0.03 -0.04 1.79 1.66 1pmyA1 LYS 67 HG2 0.01 -0.03 -0.16 -0.04 1.46 1.24 1pmyA1 LYS 67 HG3 0.02 0.19 -0.14 -0.04 1.46 1.48 1pmyA1 LYS 67 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.53 1pmyA1 LYS 67 HD3 -0.01 -0.08 -0.07 -0.04 1.68 1.49 1pmyA1 LYS 67 HE2 0.00 -0.07 -0.03 -0.04 2.99 2.85 1pmyA1 LYS 67 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 1pmyA1 PHE 68 H 0.17 0.76 0.17 -0.55 8.34 8.89 1pmyA1 PHE 68 HA -0.05 0.10 0.94 -0.75 4.62 4.86 1pmyA1 PHE 68 HB2 -0.08 0.12 0.02 -0.04 3.15 3.17 1pmyA1 PHE 68 HB3 -0.10 0.02 -0.19 -0.04 3.06 2.74 1pmyA1 PHE 68 HD2 -0.50 0.08 -0.16 -0.04 7.28 6.66 1pmyA1 PHE 68 HE2 -0.43 -0.02 -0.15 -0.04 7.38 6.73 1pmyA1 PHE 68 HZ -0.07 -0.03 -0.19 -0.04 7.32 6.98 1pmyA1 ASP 69 H 0.11 0.08 0.11 -0.55 8.40 8.16 1pmyA1 ASP 69 HA 0.09 0.12 1.08 -0.75 4.63 5.17 1pmyA1 ASP 69 HB2 0.05 0.01 0.03 -0.04 2.71 2.77 1pmyA1 ASP 69 HB3 0.04 0.03 -0.13 -0.04 2.70 2.60 1pmyA1 LYS 70 H 0.19 0.01 0.10 -0.55 8.42 8.17 1pmyA1 LYS 70 HA 0.10 0.06 0.47 -0.75 4.32 4.20 1pmyA1 LYS 70 HB2 0.23 0.00 -0.02 -0.04 1.87 2.05 1pmyA1 LYS 70 HB3 0.09 0.08 -0.01 -0.04 1.79 1.91 1pmyA1 LYS 70 HG2 0.11 -0.13 -0.01 -0.04 1.46 1.39 1pmyA1 LYS 70 HG3 0.11 0.01 -0.24 -0.04 1.46 1.30 1pmyA1 LYS 70 HD2 0.05 0.11 -0.03 -0.04 1.69 1.77 1pmyA1 LYS 70 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.63 1pmyA1 LYS 70 HE2 0.05 -0.06 -0.07 -0.04 2.99 2.87 1pmyA1 LYS 70 HE3 0.05 0.16 -0.19 -0.04 2.99 2.97 1pmyA1 GLU 71 H 0.09 0.04 0.18 -0.55 8.60 8.36 1pmyA1 GLU 71 HA 0.14 0.17 0.42 -0.75 4.29 4.27 1pmyA1 GLU 71 HB2 0.05 -0.10 0.16 -0.04 2.09 2.15 1pmyA1 GLU 71 HB3 0.05 0.01 0.20 -0.04 1.99 2.21 1pmyA1 GLU 71 HG2 0.06 0.07 -0.05 -0.04 2.34 2.38 1pmyA1 GLU 71 HG3 0.06 0.04 0.11 -0.04 2.34 2.51 1pmyA1 GLY 72 H 0.10 0.62 0.34 -0.55 8.43 8.94 1pmyA1 GLY 72 HA2 0.02 0.17 0.28 -0.51 4.01 3.97 1pmyA1 GLY 72 HA3 -0.04 0.07 0.79 -0.51 4.01 4.31 1pmyA1 VAL 73 H -0.07 0.02 0.07 -0.55 8.24 7.70 1pmyA1 VAL 73 HA 0.07 0.29 0.85 -0.75 4.13 4.59 1pmyA1 VAL 73 HB 0.02 -0.08 -0.06 -0.04 2.12 1.97 1pmyA1 VAL 73 HG13 0.11 0.03 -0.16 -0.04 0.97 0.91 1pmyA1 VAL 73 HG23 0.06 -0.01 -0.08 -0.04 0.95 0.88 1pmyA1 TYR 74 H 0.17 0.70 0.35 -0.55 8.29 8.95 1pmyA1 TYR 74 HA -0.15 0.33 0.87 -0.75 4.56 4.86 1pmyA1 TYR 74 HB2 -0.00 -0.04 0.13 -0.04 3.06 3.11 1pmyA1 TYR 74 HB3 -0.48 0.01 -0.08 -0.04 2.98 2.38 1pmyA1 TYR 74 HD2 0.01 0.11 -0.16 -0.04 7.15 7.07 1pmyA1 TYR 74 HE2 0.13 0.02 -0.16 -0.04 6.85 6.81 1pmyA1 GLY 75 H -0.23 0.67 0.38 -0.55 8.43 8.71 1pmyA1 GLY 75 HA2 -0.10 0.30 1.10 -0.51 4.01 4.80 1pmyA1 GLY 75 HA3 -0.05 0.00 0.40 -0.51 4.01 3.85 1pmyA1 PHE 76 H 0.03 0.76 0.39 -0.55 8.34 8.97 1pmyA1 PHE 76 HA -0.03 0.19 0.86 -0.75 4.62 4.89 1pmyA1 PHE 76 HB2 -0.21 -0.00 -0.07 -0.04 3.15 2.83 1pmyA1 PHE 76 HB3 -0.20 -0.03 -0.10 -0.04 3.06 2.70 1pmyA1 PHE 76 HD2 -0.05 0.01 -0.38 -0.04 7.28 6.82 1pmyA1 PHE 76 HE2 0.09 -0.03 -0.16 -0.04 7.38 7.24 1pmyA1 PHE 76 HZ 0.13 0.01 -0.14 -0.04 7.32 7.27 1pmyA1 LYS 77 H 0.16 0.72 0.27 -0.55 8.42 9.01 1pmyA1 LYS 77 HA 0.32 0.32 0.92 -0.75 4.32 5.12 1pmyA1 LYS 77 HB2 0.27 0.06 -0.05 -0.04 1.87 2.12 1pmyA1 LYS 77 HB3 0.11 -0.02 -0.11 -0.04 1.79 1.73 1pmyA1 LYS 77 HG2 0.01 0.18 -0.19 -0.04 1.46 1.43 1pmyA1 LYS 77 HG3 0.07 -0.17 -0.49 -0.04 1.46 0.83 1pmyA1 LYS 77 HD2 -0.11 0.00 -0.10 -0.04 1.69 1.43 1pmyA1 LYS 77 HD3 -0.48 -0.00 -0.08 -0.04 1.68 1.08 1pmyA1 LYS 77 HE2 -0.06 0.15 -0.07 -0.04 2.99 2.97 1pmyA1 LYS 77 HE3 -0.01 -0.10 -0.09 -0.04 2.99 2.75 1pmyA1 CYS 78 H 0.30 0.70 0.14 -0.55 8.50 9.10 1pmyA1 CYS 78 HA 0.18 0.29 0.64 -0.75 4.58 4.94 1pmyA1 CYS 78 HB2 -0.05 0.13 0.03 -0.04 2.97 3.03 1pmyA1 CYS 78 HB3 0.11 0.08 0.07 -0.04 2.97 3.19 1pmyA1 ALA 79 H 0.06 0.15 -0.19 -0.55 8.40 7.87 1pmyA1 ALA 79 HA 0.08 0.09 0.55 -0.75 4.34 4.30 1pmyA1 ALA 79 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 1pmyA1 PRO 80 HA -0.08 0.08 0.32 -0.51 4.44 4.25 1pmyA1 PRO 80 HB2 -0.66 0.09 -0.04 -0.04 2.28 1.63 1pmyA1 PRO 80 HB3 -0.19 0.02 0.08 -0.04 2.02 1.88 1pmyA1 PRO 80 HG2 -0.40 0.10 0.01 -0.04 2.03 1.71 1pmyA1 PRO 80 HG3 -0.18 0.05 -0.03 -0.04 2.03 1.83 1pmyA1 PRO 80 HD2 -0.04 -0.06 -0.07 -0.04 3.68 3.47 1pmyA1 PRO 80 HD3 -0.05 0.13 0.03 -0.04 3.65 3.71 1pmyA1 HIS 81 H -0.06 0.15 -0.53 -0.55 8.41 7.42 1pmyA1 HIS 81 HA 0.05 0.22 0.97 -0.75 4.63 5.11 1pmyA1 HIS 81 HB2 0.05 0.04 0.01 -0.04 3.26 3.33 1pmyA1 HIS 81 HB3 0.03 0.03 0.11 -0.04 3.20 3.33 1pmyA1 HIS 81 HD2 0.02 0.04 -0.14 -0.04 6.97 6.84 1pmyA1 HIS 81 HE1 -0.39 0.14 -0.12 -0.04 7.75 7.33 1pmyA1 TYR 82 H 0.22 0.43 -0.15 -0.55 8.29 8.24 1pmyA1 TYR 82 HA 0.09 0.10 0.58 -0.75 4.56 4.57 1pmyA1 TYR 82 HB2 0.08 0.09 0.08 -0.04 3.06 3.28 1pmyA1 TYR 82 HB3 0.06 0.03 0.17 -0.04 2.98 3.21 1pmyA1 TYR 82 HD2 0.08 0.03 -0.03 -0.04 7.15 7.19 1pmyA1 TYR 82 HE2 0.12 0.02 -0.05 -0.04 6.85 6.89 1pmyA1 MET 83 H 0.07 0.20 -0.09 -0.55 8.47 8.10 1pmyA1 MET 83 HA -0.21 0.01 0.26 -0.75 4.52 3.83 1pmyA1 MET 83 HB2 0.04 0.05 0.08 -0.04 2.15 2.28 1pmyA1 MET 83 HB3 -0.00 0.02 0.05 -0.04 2.03 2.05 1pmyA1 MET 83 HG2 0.11 0.01 0.06 -0.04 2.63 2.76 1pmyA1 MET 83 HG3 0.05 0.03 0.04 -0.04 2.56 2.65 1pmyA1 MET 83 HE3 0.00 -0.00 0.06 -0.04 2.10 2.12 1pmyA1 MET 84 H 0.03 0.08 -0.56 -0.55 8.47 7.47 1pmyA1 MET 84 HA -0.02 0.07 0.64 -0.75 4.52 4.46 1pmyA1 MET 84 HB2 0.09 0.01 0.09 -0.04 2.15 2.29 1pmyA1 MET 84 HB3 -0.01 0.09 0.12 -0.04 2.03 2.19 1pmyA1 MET 84 HG2 0.01 0.01 0.00 -0.04 2.63 2.61 1pmyA1 MET 84 HG3 0.05 -0.10 -0.09 -0.04 2.56 2.37 1pmyA1 MET 84 HE3 -0.04 0.01 -0.01 -0.04 2.10 2.02 1pmyA1 GLY 85 H -0.11 0.48 -0.32 -0.55 8.43 7.93 1pmyA1 GLY 85 HA2 -0.08 -0.10 0.24 -0.51 4.01 3.56 1pmyA1 GLY 85 HA3 -0.03 0.07 0.44 -0.51 4.01 3.98 1pmyA1 MET 86 H 0.07 0.39 -0.06 -0.55 8.47 8.32 1pmyA1 MET 86 HA 0.03 0.27 0.59 -0.75 4.52 4.65 1pmyA1 MET 86 HB2 0.03 0.08 -0.01 -0.04 2.15 2.20 1pmyA1 MET 86 HB3 0.10 -0.23 0.05 -0.04 2.03 1.91 1pmyA1 MET 86 HG2 -0.62 -0.09 -0.32 -0.04 2.63 1.57 1pmyA1 MET 86 HG3 -0.30 0.12 -0.47 -0.04 2.56 1.86 1pmyA1 MET 86 HE3 -1.08 -0.01 -0.29 -0.04 2.10 0.69 1pmyA1 VAL 87 H 0.20 0.46 0.33 -0.55 8.24 8.68 1pmyA1 VAL 87 HA 0.35 0.18 0.90 -0.75 4.13 4.80 1pmyA1 VAL 87 HB 0.09 0.02 0.04 -0.04 2.12 2.23 1pmyA1 VAL 87 HG13 0.20 -0.05 -0.28 -0.04 0.97 0.81 1pmyA1 VAL 87 HG23 0.04 0.06 -0.09 -0.04 0.95 0.92 1pmyA1 ALA 88 H 0.09 0.59 0.39 -0.55 8.40 8.93 1pmyA1 ALA 88 HA 0.05 0.25 0.90 -0.75 4.34 4.78 1pmyA1 ALA 88 HB3 -0.21 -0.02 -0.16 -0.04 1.41 0.98 1pmyA1 LEU 89 H -0.03 0.89 0.41 -0.55 8.37 9.09 1pmyA1 LEU 89 HA -0.04 0.30 1.00 -0.75 4.35 4.85 1pmyA1 LEU 89 HB2 -0.21 -0.02 -0.12 -0.04 1.64 1.25 1pmyA1 LEU 89 HB3 -0.17 -0.02 0.14 -0.04 1.64 1.55 1pmyA1 LEU 89 HG -0.20 -0.01 -0.19 -0.04 1.64 1.20 1pmyA1 LEU 89 HD13 -0.29 0.06 -0.09 -0.04 0.93 0.57 1pmyA1 LEU 89 HD23 -0.74 -0.01 -0.18 -0.04 0.89 -0.08 1pmyA1 VAL 90 H 0.04 0.70 0.33 -0.55 8.24 8.76 1pmyA1 VAL 90 HA -0.09 0.23 0.93 -0.75 4.13 4.44 1pmyA1 VAL 90 HB 0.08 -0.05 -0.01 -0.04 2.12 2.10 1pmyA1 VAL 90 HG13 -0.78 0.00 -0.29 -0.04 0.97 -0.14 1pmyA1 VAL 90 HG23 0.17 -0.01 -0.29 -0.04 0.95 0.78 1pmyA1 VAL 91 H -0.10 0.76 0.35 -0.55 8.24 8.70 1pmyA1 VAL 91 HA 0.05 0.22 1.00 -0.75 4.13 4.64 1pmyA1 VAL 91 HB 0.00 0.06 0.03 -0.04 2.12 2.18 1pmyA1 VAL 91 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 1pmyA1 VAL 91 HG23 -0.04 -0.00 0.01 -0.04 0.95 0.88 1pmyA1 VAL 92 H 0.08 0.65 0.30 -0.55 8.24 8.73 1pmyA1 VAL 92 HA -0.06 0.23 0.85 -0.75 4.13 4.39 1pmyA1 VAL 92 HB 0.20 -0.07 0.10 -0.04 2.12 2.31 1pmyA1 VAL 92 HG13 0.07 -0.02 -0.55 -0.04 0.97 0.43 1pmyA1 VAL 92 HG23 -0.22 0.01 -0.33 -0.04 0.95 0.37 1pmyA1 GLY 93 H -0.01 0.62 0.34 -0.55 8.43 8.83 1pmyA1 GLY 93 HA2 0.01 0.04 0.40 -0.51 4.01 3.95 1pmyA1 GLY 93 HA3 0.03 -0.08 0.65 -0.51 4.01 4.10 1pmyA1 ASP 94 H 0.02 0.01 0.24 -0.55 8.40 8.12 1pmyA1 ASP 94 HA 0.01 0.27 0.71 -0.75 4.63 4.87 1pmyA1 ASP 94 HB2 0.01 -0.05 0.10 -0.04 2.71 2.74 1pmyA1 ASP 94 HB3 0.01 0.02 0.09 -0.04 2.70 2.77 1pmyA1 LYS 95 H 0.02 0.01 0.09 -0.55 8.42 7.99 1pmyA1 LYS 95 HA 0.01 0.06 0.26 -0.75 4.32 3.90 1pmyA1 LYS 95 HB2 0.03 0.02 0.02 -0.04 1.87 1.90 1pmyA1 LYS 95 HB3 0.01 -0.11 -0.06 -0.04 1.79 1.60 1pmyA1 LYS 95 HG2 0.01 0.03 0.05 -0.04 1.46 1.51 1pmyA1 LYS 95 HG3 0.02 0.01 0.08 -0.04 1.46 1.53 1pmyA1 LYS 95 HD2 0.01 -0.06 0.05 -0.04 1.69 1.65 1pmyA1 LYS 95 HD3 0.01 0.04 0.04 -0.04 1.68 1.73 1pmyA1 LYS 95 HE2 0.02 0.03 0.04 -0.04 2.99 3.03 1pmyA1 LYS 95 HE3 0.02 -0.01 0.06 -0.04 2.99 3.02 1pmyA1 ARG 96 H 0.01 0.14 0.18 -0.55 8.46 8.24 1pmyA1 ARG 96 HA 0.02 0.22 0.92 -0.75 4.34 4.74 1pmyA1 ARG 96 HB2 0.02 0.01 0.12 -0.04 1.90 2.00 1pmyA1 ARG 96 HB3 0.03 -0.06 0.20 -0.04 1.80 1.92 1pmyA1 ARG 96 HG2 0.02 0.23 -0.34 -0.04 1.67 1.53 1pmyA1 ARG 96 HG3 0.02 0.03 -0.03 -0.04 1.67 1.66 1pmyA1 ARG 96 HD2 0.04 -0.05 -0.04 -0.04 3.22 3.14 1pmyA1 ARG 96 HD3 0.03 0.02 -0.09 -0.04 3.22 3.14 1pmyA1 ASP 97 H 0.00 0.12 -0.01 -0.55 8.40 7.97 1pmyA1 ASP 97 HA -0.00 0.10 0.38 -0.75 4.63 4.36 1pmyA1 ASP 97 HB2 -0.01 0.00 0.10 -0.04 2.71 2.76 1pmyA1 ASP 97 HB3 -0.01 0.06 0.05 -0.04 2.70 2.76 1pmyA1 ASN 98 H -0.02 0.09 -0.19 -0.55 8.53 7.87 1pmyA1 ASN 98 HA -0.02 0.19 0.85 -0.75 4.76 5.03 1pmyA1 ASN 98 HB2 -0.04 0.08 0.07 -0.04 2.88 2.94 1pmyA1 ASN 98 HB3 -0.05 -0.04 0.00 -0.04 2.79 2.66 1pmyA1 ASN 98 HD21 -0.15 0.71 -0.01 -0.04 7.03 7.54 1pmyA1 ASN 98 HD22 -0.09 -0.03 -0.19 -0.04 7.74 7.39 1pmyA1 LEU 99 H 0.01 0.42 -0.33 -0.55 8.37 7.92 1pmyA1 LEU 99 HA 0.08 0.06 0.48 -0.75 4.35 4.21 1pmyA1 LEU 99 HB2 0.04 -0.02 0.13 -0.04 1.64 1.75 1pmyA1 LEU 99 HB3 0.02 0.04 0.12 -0.04 1.64 1.78 1pmyA1 LEU 99 HG 0.02 -0.01 -0.24 -0.04 1.64 1.38 1pmyA1 LEU 99 HD13 0.22 0.00 -0.02 -0.04 0.93 1.09 1pmyA1 LEU 99 HD23 0.05 0.02 -0.03 -0.04 0.89 0.88 1pmyA1 GLU 100 H -0.01 0.19 -0.09 -0.55 8.60 8.14 1pmyA1 GLU 100 HA -0.06 0.09 0.40 -0.75 4.29 3.96 1pmyA1 GLU 100 HB2 -0.02 0.02 0.09 -0.04 2.09 2.14 1pmyA1 GLU 100 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.00 1pmyA1 GLU 100 HG2 -0.02 -0.00 -0.02 -0.04 2.34 2.25 1pmyA1 GLU 100 HG3 -0.03 0.02 -0.19 -0.04 2.34 2.10 1pmyA1 ALA 101 H -0.02 0.05 -0.25 -0.55 8.40 7.63 1pmyA1 ALA 101 HA -0.03 0.05 0.46 -0.75 4.34 4.07 1pmyA1 ALA 101 HB3 -0.02 0.00 0.08 -0.04 1.41 1.44 1pmyA1 ALA 102 H -0.00 0.53 -0.12 -0.55 8.40 8.26 1pmyA1 ALA 102 HA 0.03 0.21 0.42 -0.75 4.34 4.26 1pmyA1 ALA 102 HB3 0.11 -0.03 0.03 -0.04 1.41 1.48 1pmyA1 LYS 103 H -0.13 0.51 -0.13 -0.55 8.42 8.12 1pmyA1 LYS 103 HA -0.77 0.03 0.36 -0.75 4.32 3.18 1pmyA1 LYS 103 HB2 -0.38 0.22 0.17 -0.04 1.87 1.83 1pmyA1 LYS 103 HB3 -0.29 0.03 0.03 -0.04 1.79 1.52 1pmyA1 LYS 103 HG2 -0.62 -0.01 0.00 -0.04 1.46 0.78 1pmyA1 LYS 103 HG3 -1.40 -0.04 -0.01 -0.04 1.46 -0.04 1pmyA1 LYS 103 HD2 -0.17 -0.02 -0.07 -0.04 1.69 1.39 1pmyA1 LYS 103 HD3 -0.18 -0.01 -0.09 -0.04 1.68 1.35 1pmyA1 LYS 103 HE2 -0.16 0.00 -0.06 -0.04 2.99 2.73 1pmyA1 LYS 103 HE3 -0.09 -0.04 -0.05 -0.04 2.99 2.76 1pmyA1 SER 104 H -0.09 0.29 -0.42 -0.55 8.46 7.69 1pmyA1 SER 104 HA -0.07 0.01 0.40 -0.75 4.49 4.06 1pmyA1 SER 104 HB2 -0.05 0.09 0.08 -0.04 3.95 4.03 1pmyA1 SER 104 HB3 -0.05 -0.13 0.07 -0.04 3.93 3.79 1pmyA1 VAL 105 H -0.02 0.33 -0.44 -0.55 8.24 7.56 1pmyA1 VAL 105 HA -0.08 -0.08 0.56 -0.75 4.13 3.77 1pmyA1 VAL 105 HB 0.06 0.13 0.05 -0.04 2.12 2.32 1pmyA1 VAL 105 HG13 -0.17 -0.01 -0.05 -0.04 0.97 0.70 1pmyA1 VAL 105 HG23 -0.01 0.02 0.00 -0.04 0.95 0.92 1pmyA1 GLN 106 H -0.16 0.04 0.19 -0.55 8.47 7.98 1pmyA1 GLN 106 HA -0.10 0.22 0.83 -0.75 4.36 4.55 1pmyA1 GLN 106 HB2 -0.06 -0.08 0.02 -0.04 2.15 1.99 1pmyA1 GLN 106 HB3 -0.03 -0.03 0.11 -0.04 2.02 2.02 1pmyA1 GLN 106 HG2 -0.04 0.07 -0.08 -0.04 2.40 2.31 1pmyA1 GLN 106 HG3 -0.06 0.09 0.00 -0.04 2.39 2.38 1pmyA1 GLN 106 HE21 -0.02 -0.07 0.01 -0.04 6.97 6.84 1pmyA1 GLN 106 HE22 -0.03 0.14 0.01 -0.04 7.69 7.77 1pmyA1 HIS 107 H 0.03 0.27 0.17 -0.55 8.41 8.34 1pmyA1 HIS 107 HA 0.14 0.11 0.65 -0.75 4.63 4.77 1pmyA1 HIS 107 HB2 0.06 0.01 -0.15 -0.04 3.26 3.14 1pmyA1 HIS 107 HB3 0.04 -0.10 0.00 -0.04 3.20 3.10 1pmyA1 HIS 107 HD2 0.10 0.05 -0.21 -0.04 6.97 6.87 1pmyA1 HIS 107 HE1 0.15 -0.04 -0.15 -0.04 7.75 7.66 1pmyA1 ASN 108 H 0.06 0.12 0.12 -0.55 8.53 8.29 1pmyA1 ASN 108 HA 0.03 0.11 0.45 -0.75 4.76 4.61 1pmyA1 ASN 108 HB2 -0.01 -0.03 0.15 -0.04 2.88 2.94 1pmyA1 ASN 108 HB3 -0.01 0.07 0.15 -0.04 2.79 2.96 1pmyA1 ASN 108 HD21 -0.45 0.17 0.01 -0.04 7.03 6.72 1pmyA1 ASN 108 HD22 -0.20 0.01 0.08 -0.04 7.74 7.59 1pmyA1 LYS 109 H 0.01 0.16 0.20 -0.55 8.42 8.24 1pmyA1 LYS 109 HA 0.03 0.13 0.35 -0.75 4.32 4.08 1pmyA1 LYS 109 HB2 0.01 0.03 0.18 -0.04 1.87 2.05 1pmyA1 LYS 109 HB3 0.01 -0.02 0.14 -0.04 1.79 1.88 1pmyA1 LYS 109 HG2 0.01 0.02 -0.14 -0.04 1.46 1.32 1pmyA1 LYS 109 HG3 0.02 0.03 0.06 -0.04 1.46 1.52 1pmyA1 LYS 109 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1pmyA1 LYS 109 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 1pmyA1 LYS 109 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 1pmyA1 LYS 109 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1pmyA1 LEU 110 H -0.01 0.08 -0.09 -0.55 8.37 7.80 1pmyA1 LEU 110 HA -0.00 0.10 0.51 -0.75 4.35 4.20 1pmyA1 LEU 110 HB2 -0.01 0.02 0.09 -0.04 1.64 1.70 1pmyA1 LEU 110 HB3 -0.02 -0.10 0.14 -0.04 1.64 1.62 1pmyA1 LEU 110 HG -0.04 0.09 -0.05 -0.04 1.64 1.59 1pmyA1 LEU 110 HD13 -0.02 0.06 -0.26 -0.04 0.93 0.66 1pmyA1 LEU 110 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.85 1pmyA1 THR 111 H -0.05 0.07 -0.22 -0.55 8.28 7.54 1pmyA1 THR 111 HA -0.05 0.17 0.38 -0.75 4.39 4.13 1pmyA1 THR 111 HB -0.06 -0.01 0.01 -0.04 4.32 4.22 1pmyA1 THR 111 HG23 -0.17 0.02 -0.13 -0.04 1.22 0.90 1pmyA1 GLN 112 H 0.04 0.54 -0.19 -0.55 8.47 8.31 1pmyA1 GLN 112 HA 0.10 0.05 0.34 -0.75 4.36 4.10 1pmyA1 GLN 112 HB2 0.11 0.06 -0.05 -0.04 2.15 2.23 1pmyA1 GLN 112 HB3 0.06 0.08 0.04 -0.04 2.02 2.16 1pmyA1 GLN 112 HG2 0.07 -0.02 -0.02 -0.04 2.40 2.39 1pmyA1 GLN 112 HG3 0.07 -0.04 -0.09 -0.04 2.39 2.28 1pmyA1 GLN 112 HE21 0.16 0.13 0.01 -0.04 6.97 7.22 1pmyA1 GLN 112 HE22 0.11 -0.11 0.03 -0.04 7.69 7.68 1pmyA1 LYS 113 H 0.02 0.46 -0.25 -0.55 8.42 8.10 1pmyA1 LYS 113 HA 0.03 -0.01 0.41 -0.75 4.32 4.00 1pmyA1 LYS 113 HB2 0.01 0.13 0.09 -0.04 1.87 2.06 1pmyA1 LYS 113 HB3 0.02 -0.05 0.06 -0.04 1.79 1.78 1pmyA1 LYS 113 HG2 0.02 0.22 0.03 -0.04 1.46 1.68 1pmyA1 LYS 113 HG3 0.01 -0.07 0.01 -0.04 1.46 1.37 1pmyA1 LYS 113 HD2 0.03 -0.07 -0.16 -0.04 1.69 1.45 1pmyA1 LYS 113 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 1pmyA1 LYS 113 HE2 0.02 -0.00 0.03 -0.04 2.99 2.99 1pmyA1 LYS 113 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1pmyA1 ARG 114 H 0.01 0.28 -0.38 -0.55 8.46 7.82 1pmyA1 ARG 114 HA 0.02 0.06 0.75 -0.75 4.34 4.41 1pmyA1 ARG 114 HB2 0.00 0.10 0.23 -0.04 1.90 2.19 1pmyA1 ARG 114 HB3 0.02 -0.02 0.04 -0.04 1.80 1.80 1pmyA1 ARG 114 HG2 0.01 -0.07 0.11 -0.04 1.67 1.67 1pmyA1 ARG 114 HG3 0.00 0.05 0.09 -0.04 1.67 1.77 1pmyA1 ARG 114 HD2 0.00 0.15 0.17 -0.04 3.22 3.50 1pmyA1 ARG 114 HD3 0.02 -0.05 0.11 -0.04 3.22 3.25 1pmyA1 LEU 115 H 0.03 0.42 -0.05 -0.55 8.37 8.23 1pmyA1 LEU 115 HA 0.01 0.05 0.57 -0.75 4.35 4.22 1pmyA1 LEU 115 HB2 0.15 0.09 0.10 -0.04 1.64 1.94 1pmyA1 LEU 115 HB3 0.34 -0.07 -0.05 -0.04 1.64 1.82 1pmyA1 LEU 115 HG -0.04 0.10 -0.02 -0.04 1.64 1.64 1pmyA1 LEU 115 HD13 -0.12 -0.01 -0.12 -0.04 0.93 0.64 1pmyA1 LEU 115 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 1pmyA1 ASP 116 H 0.09 0.52 -0.12 -0.55 8.40 8.34 1pmyA1 ASP 116 HA 0.18 -0.00 0.40 -0.75 4.63 4.44 1pmyA1 ASP 116 HB2 0.06 0.14 0.09 -0.04 2.71 2.95 1pmyA1 ASP 116 HB3 0.06 -0.07 -0.05 -0.04 2.70 2.59 1pmyA1 PRO 117 HA 0.04 0.04 0.58 -0.51 4.44 4.59 1pmyA1 PRO 117 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 1pmyA1 PRO 117 HB3 0.02 -0.02 0.09 -0.04 2.02 2.08 1pmyA1 PRO 117 HG2 0.02 0.09 0.09 -0.04 2.03 2.18 1pmyA1 PRO 117 HG3 0.03 -0.00 0.06 -0.04 2.03 2.07 1pmyA1 PRO 117 HD2 0.04 0.36 -0.42 -0.04 3.68 3.62 1pmyA1 PRO 117 HD3 0.05 0.17 -0.01 -0.04 3.65 3.81 1pmyA1 LEU 118 H 0.01 0.36 -0.37 -0.55 8.37 7.82 1pmyA1 LEU 118 HA -0.04 0.03 0.30 -0.75 4.35 3.88 1pmyA1 LEU 118 HB2 -0.17 0.12 0.13 -0.04 1.64 1.68 1pmyA1 LEU 118 HB3 -0.15 -0.05 0.01 -0.04 1.64 1.41 1pmyA1 LEU 118 HG -0.03 0.23 0.10 -0.04 1.64 1.91 1pmyA1 LEU 118 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 1pmyA1 LEU 118 HD23 -0.02 -0.04 -0.09 -0.04 0.89 0.70 1pmyA1 PHE 119 H 0.09 0.70 -0.02 -0.55 8.34 8.56 1pmyA1 PHE 119 HA 0.01 0.01 0.28 -0.75 4.62 4.16 1pmyA1 PHE 119 HB2 0.02 0.11 0.07 -0.04 3.15 3.31 1pmyA1 PHE 119 HB3 0.01 -0.05 -0.09 -0.04 3.06 2.89 1pmyA1 PHE 119 HD2 0.02 0.00 -0.09 -0.04 7.28 7.17 1pmyA1 PHE 119 HE2 0.02 -0.02 -0.10 -0.04 7.38 7.25 1pmyA1 PHE 119 HZ 0.03 0.03 -0.29 -0.04 7.32 7.04 1pmyA1 ALA 120 H 0.12 0.50 -0.36 -0.55 8.40 8.12 1pmyA1 ALA 120 HA 0.08 -0.02 0.45 -0.75 4.34 4.10 1pmyA1 ALA 120 HB3 0.05 0.07 0.09 -0.04 1.41 1.57 1pmyA1 GLN 121 H 0.03 0.43 -0.38 -0.55 8.47 8.01 1pmyA1 GLN 121 HA 0.01 0.03 0.54 -0.75 4.36 4.19 1pmyA1 GLN 121 HB2 -0.01 0.13 0.13 -0.04 2.15 2.36 1pmyA1 GLN 121 HB3 -0.01 -0.08 0.12 -0.04 2.02 2.01 1pmyA1 GLN 121 HG2 0.00 -0.07 0.02 -0.04 2.40 2.31 1pmyA1 GLN 121 HG3 0.01 0.15 0.04 -0.04 2.39 2.55 1pmyA1 GLN 121 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.87 1pmyA1 GLN 121 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.66 1pmyA1 ILE 122 H 0.04 0.37 -0.45 -0.55 8.25 7.66 1pmyA1 ILE 122 HA 0.01 0.08 0.67 -0.75 4.18 4.19 1pmyA1 ILE 122 HB 0.03 0.15 0.07 -0.04 1.89 2.10 1pmyA1 ILE 122 HG12 -0.08 -0.03 -0.14 -0.04 1.49 1.20 1pmyA1 ILE 122 HG13 -0.02 -0.06 -0.04 -0.04 1.21 1.05 1pmyA1 ILE 122 HG23 0.08 -0.03 -0.11 -0.04 0.93 0.84 1pmyA1 ILE 122 HD13 -0.03 0.01 -0.22 -0.04 0.88 0.60 1pmyA1 GLN 123 H 0.05 0.21 -0.20 -0.55 8.47 7.98 1pmyA1 GLN 123 HA 0.04 0.14 0.60 -0.75 4.36 4.39 1pmyA1 GLN 123 HB2 0.06 0.12 0.08 -0.04 2.15 2.38 1pmyA1 GLN 123 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 1pmyA1 GLN 123 HG2 0.06 0.01 -0.09 -0.04 2.40 2.34 1pmyA1 GLN 123 HG3 0.03 -0.04 -0.02 -0.04 2.39 2.32 1pmyA1 GLN 123 HE21 0.02 -0.04 0.02 -0.04 6.97 6.93 1pmyA1 GLN 123 HE22 0.02 -0.00 0.02 -0.04 7.69 7.69