============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 7 1.000 -2.539 -19.115 46.880 -99.200 -91.000 HIS 10 0.900 2.260 -18.331 51.350 -99.200 -91.000 PHE 39 1.000 24.527 -6.629 62.794 -99.200 -91.000 HIS 42 0.900 11.696 -11.705 63.391 -99.200 -91.000 PHE 53 1.000 23.126 -17.008 64.033 -99.200 -91.000 TYR 54 0.840 18.590 -27.126 63.884 -99.200 -91.000 PHE 57 1.000 19.253 -18.658 68.332 -99.200 -91.000 PHE 79 1.000 25.507 -11.489 61.552 -99.200 -91.000 PHE 85 1.000 21.021 -15.876 51.532 -99.200 -91.000 TYR 87 0.840 14.960 -11.605 58.773 -99.200 -91.000 TYR 107 0.840 31.578 -17.607 63.263 -99.200 -91.000 HIS 112 0.900 23.050 -25.904 50.443 -99.200 -91.000 PHE 120 1.000 30.058 -12.780 41.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r2bA1 ALA 5 HA -0.00 -0.09 0.23 -0.75 4.34 3.72 1r2bA1 ALA 5 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.36 1r2bA1 ASP 6 H -0.00 0.15 0.14 -0.55 8.40 8.13 1r2bA1 ASP 6 HA -0.00 0.17 0.90 -0.75 4.63 4.94 1r2bA1 ASP 6 HB2 -0.00 -0.04 0.04 -0.04 2.71 2.67 1r2bA1 ASP 6 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 1r2bA1 SER 7 H 0.00 0.26 0.19 -0.55 8.46 8.36 1r2bA1 SER 7 HA -0.00 0.17 0.80 -0.75 4.49 4.70 1r2bA1 SER 7 HB2 -0.01 0.05 -0.26 -0.04 3.95 3.69 1r2bA1 SER 7 HB3 -0.00 -0.01 -0.06 -0.04 3.93 3.81 1r2bA1 GLN 8 H -0.01 0.26 0.13 -0.55 8.47 8.31 1r2bA1 GLN 8 HA 0.01 0.14 0.83 -0.75 4.36 4.59 1r2bA1 GLN 8 HB2 0.00 0.07 -0.13 -0.04 2.15 2.05 1r2bA1 GLN 8 HB3 -0.00 -0.01 0.03 -0.04 2.02 1.99 1r2bA1 GLN 8 HG2 0.01 -0.05 -0.49 -0.04 2.40 1.83 1r2bA1 GLN 8 HG3 0.02 0.03 -0.04 -0.04 2.39 2.35 1r2bA1 GLN 8 HE21 0.01 0.00 -0.05 -0.04 6.97 6.89 1r2bA1 GLN 8 HE22 0.01 0.03 -0.04 -0.04 7.69 7.64 1r2bA1 ILE 9 H 0.03 0.22 0.11 -0.55 8.25 8.06 1r2bA1 ILE 9 HA -0.09 0.14 0.84 -0.75 4.18 4.32 1r2bA1 ILE 9 HB 0.05 0.00 0.11 -0.04 1.89 2.01 1r2bA1 ILE 9 HG12 -0.06 0.06 -0.16 -0.04 1.49 1.28 1r2bA1 ILE 9 HG13 -0.00 -0.03 -0.12 -0.04 1.21 1.01 1r2bA1 ILE 9 HG23 -0.48 0.00 -0.12 -0.04 0.93 0.29 1r2bA1 ILE 9 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 1r2bA1 GLN 10 H -0.10 0.23 0.12 -0.55 8.47 8.18 1r2bA1 GLN 10 HA 0.08 0.14 0.82 -0.75 4.36 4.63 1r2bA1 GLN 10 HB2 -0.03 0.01 0.16 -0.04 2.15 2.24 1r2bA1 GLN 10 HB3 0.02 0.02 -0.03 -0.04 2.02 1.98 1r2bA1 GLN 10 HG2 0.02 0.04 -0.12 -0.04 2.40 2.30 1r2bA1 GLN 10 HG3 -0.01 -0.04 -0.33 -0.04 2.39 1.98 1r2bA1 GLN 10 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 1r2bA1 GLN 10 HE22 0.00 0.00 -0.08 -0.04 7.69 7.58 1r2bA1 PHE 11 H 0.35 0.25 0.10 -0.55 8.34 8.48 1r2bA1 PHE 11 HA 0.01 0.12 0.67 -0.75 4.62 4.67 1r2bA1 PHE 11 HB2 -0.02 0.02 0.23 -0.04 3.15 3.34 1r2bA1 PHE 11 HB3 0.06 -0.09 0.09 -0.04 3.06 3.08 1r2bA1 PHE 11 HD2 -0.03 0.02 -0.01 -0.04 7.28 7.22 1r2bA1 PHE 11 HE2 -0.03 0.04 -0.03 -0.04 7.38 7.33 1r2bA1 PHE 11 HZ -0.02 0.03 -0.03 -0.04 7.32 7.26 1r2bA1 THR 12 H 0.03 0.31 0.19 -0.55 8.28 8.26 1r2bA1 THR 12 HA 0.07 0.11 0.30 -0.75 4.39 4.11 1r2bA1 THR 12 HB 0.02 0.04 0.10 -0.04 4.32 4.45 1r2bA1 THR 12 HG23 -0.00 0.05 0.05 -0.04 1.22 1.28 1r2bA1 ARG 13 H 0.13 0.07 -0.26 -0.55 8.46 7.84 1r2bA1 ARG 13 HA 0.04 0.26 0.95 -0.75 4.34 4.84 1r2bA1 ARG 13 HB2 0.03 0.02 0.13 -0.04 1.90 2.04 1r2bA1 ARG 13 HB3 0.04 0.07 -0.04 -0.04 1.80 1.83 1r2bA1 ARG 13 HG2 0.08 -0.04 -0.01 -0.04 1.67 1.66 1r2bA1 ARG 13 HG3 0.10 0.00 -0.14 -0.04 1.67 1.59 1r2bA1 ARG 13 HD2 0.04 0.03 -0.02 -0.04 3.22 3.23 1r2bA1 ARG 13 HD3 0.05 0.02 -0.03 -0.04 3.22 3.23 1r2bA1 HIS 14 H 0.22 0.40 -0.20 -0.55 8.41 8.28 1r2bA1 HIS 14 HA 0.01 0.07 0.34 -0.75 4.63 4.29 1r2bA1 HIS 14 HB2 0.06 -0.04 0.15 -0.04 3.26 3.39 1r2bA1 HIS 14 HB3 0.04 0.09 0.17 -0.04 3.20 3.45 1r2bA1 HIS 14 HD2 -0.03 0.01 -0.11 -0.04 6.97 6.80 1r2bA1 HIS 14 HE1 -0.12 0.04 -0.02 -0.04 7.75 7.60 1r2bA1 ALA 15 H 0.07 0.22 -0.08 -0.55 8.40 8.06 1r2bA1 ALA 15 HA -0.15 0.08 0.41 -0.75 4.34 3.93 1r2bA1 ALA 15 HB3 -0.01 0.04 0.05 -0.04 1.41 1.46 1r2bA1 SER 16 H -0.03 0.08 -0.41 -0.55 8.46 7.56 1r2bA1 SER 16 HA -0.06 0.09 0.41 -0.75 4.49 4.19 1r2bA1 SER 16 HB2 -0.02 -0.00 0.07 -0.04 3.95 3.97 1r2bA1 SER 16 HB3 -0.01 0.09 0.12 -0.04 3.93 4.09 1r2bA1 ASP 17 H -0.08 0.53 -0.05 -0.55 8.40 8.26 1r2bA1 ASP 17 HA -0.05 0.04 0.51 -0.75 4.63 4.37 1r2bA1 ASP 17 HB2 -0.11 0.04 0.12 -0.04 2.71 2.72 1r2bA1 ASP 17 HB3 -0.05 -0.03 0.03 -0.04 2.70 2.60 1r2bA1 VAL 18 H -0.26 0.59 -0.12 -0.55 8.24 7.91 1r2bA1 VAL 18 HA -0.15 0.03 0.52 -0.75 4.13 3.77 1r2bA1 VAL 18 HB -0.25 0.10 0.21 -0.04 2.12 2.13 1r2bA1 VAL 18 HG13 -0.12 -0.01 -0.11 -0.04 0.97 0.69 1r2bA1 VAL 18 HG23 -0.45 0.00 0.02 -0.04 0.95 0.47 1r2bA1 LEU 19 H -0.11 0.59 -0.04 -0.55 8.37 8.27 1r2bA1 LEU 19 HA -0.09 -0.01 0.36 -0.75 4.35 3.86 1r2bA1 LEU 19 HB2 -0.10 0.01 0.11 -0.04 1.64 1.62 1r2bA1 LEU 19 HB3 -0.07 0.06 0.09 -0.04 1.64 1.67 1r2bA1 LEU 19 HG -0.06 0.24 -0.13 -0.04 1.64 1.65 1r2bA1 LEU 19 HD13 -0.20 0.02 0.08 -0.04 0.93 0.79 1r2bA1 LEU 19 HD23 -0.14 -0.01 -0.24 -0.04 0.89 0.45 1r2bA1 LEU 20 H -0.05 0.50 -0.20 -0.55 8.37 8.07 1r2bA1 LEU 20 HA 0.00 0.10 0.51 -0.75 4.35 4.21 1r2bA1 LEU 20 HB2 -0.02 0.03 0.15 -0.04 1.64 1.76 1r2bA1 LEU 20 HB3 -0.03 0.07 0.20 -0.04 1.64 1.84 1r2bA1 LEU 20 HG -0.01 -0.03 -0.30 -0.04 1.64 1.27 1r2bA1 LEU 20 HD13 0.00 -0.01 0.07 -0.04 0.93 0.95 1r2bA1 LEU 20 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1r2bA1 ASN 21 H -0.04 0.53 -0.13 -0.55 8.53 8.35 1r2bA1 ASN 21 HA -0.01 -0.01 0.50 -0.75 4.76 4.48 1r2bA1 ASN 21 HB2 -0.05 0.14 0.22 -0.04 2.88 3.14 1r2bA1 ASN 21 HB3 -0.03 -0.06 0.05 -0.04 2.79 2.71 1r2bA1 ASN 21 HD21 -0.03 -0.05 0.01 -0.04 7.03 6.93 1r2bA1 ASN 21 HD22 -0.04 -0.02 0.02 -0.04 7.74 7.66 1r2bA1 LEU 22 H -0.02 0.51 -0.26 -0.55 8.37 8.05 1r2bA1 LEU 22 HA -0.03 0.01 0.48 -0.75 4.35 4.06 1r2bA1 LEU 22 HB2 -0.01 0.19 0.18 -0.04 1.64 1.97 1r2bA1 LEU 22 HB3 0.03 -0.09 0.03 -0.04 1.64 1.57 1r2bA1 LEU 22 HG -0.08 0.19 0.01 -0.04 1.64 1.72 1r2bA1 LEU 22 HD13 -0.13 -0.03 -0.06 -0.04 0.93 0.67 1r2bA1 LEU 22 HD23 -0.16 -0.03 -0.01 -0.04 0.89 0.65 1r2bA1 ASN 23 H 0.11 0.54 -0.10 -0.55 8.53 8.53 1r2bA1 ASN 23 HA 0.09 -0.00 0.52 -0.75 4.76 4.61 1r2bA1 ASN 23 HB2 0.15 0.31 0.27 -0.04 2.88 3.57 1r2bA1 ASN 23 HB3 0.05 0.05 0.19 -0.04 2.79 3.03 1r2bA1 ASN 23 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.90 1r2bA1 ASN 23 HD22 0.02 0.01 -0.00 -0.04 7.74 7.73 1r2bA1 ARG 24 H 0.03 0.58 -0.07 -0.55 8.46 8.45 1r2bA1 ARG 24 HA -0.00 -0.01 0.43 -0.75 4.34 4.00 1r2bA1 ARG 24 HB2 0.00 0.17 0.18 -0.04 1.90 2.21 1r2bA1 ARG 24 HB3 0.00 -0.06 0.05 -0.04 1.80 1.74 1r2bA1 ARG 24 HG2 0.01 0.45 0.16 -0.04 1.67 2.24 1r2bA1 ARG 24 HG3 -0.00 -0.07 -0.01 -0.04 1.67 1.55 1r2bA1 ARG 24 HD2 -0.00 -0.04 0.04 -0.04 3.22 3.18 1r2bA1 ARG 24 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1r2bA1 LEU 25 H 0.03 0.52 -0.23 -0.55 8.37 8.15 1r2bA1 LEU 25 HA 0.03 -0.04 0.37 -0.75 4.35 3.96 1r2bA1 LEU 25 HB2 0.02 0.14 0.17 -0.04 1.64 1.94 1r2bA1 LEU 25 HB3 0.08 0.12 0.04 -0.04 1.64 1.84 1r2bA1 LEU 25 HG -0.01 0.26 0.11 -0.04 1.64 1.95 1r2bA1 LEU 25 HD13 -0.09 -0.03 -0.03 -0.04 0.93 0.75 1r2bA1 LEU 25 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.80 1r2bA1 ARG 26 H 0.09 0.43 -0.33 -0.55 8.46 8.09 1r2bA1 ARG 26 HA -0.01 -0.03 0.39 -0.75 4.34 3.94 1r2bA1 ARG 26 HB2 -0.27 -0.03 0.14 -0.04 1.90 1.70 1r2bA1 ARG 26 HB3 -0.30 0.16 0.24 -0.04 1.80 1.86 1r2bA1 ARG 26 HG2 -0.23 -0.01 -0.23 -0.04 1.67 1.16 1r2bA1 ARG 26 HG3 -0.27 -0.04 -0.04 -0.04 1.67 1.27 1r2bA1 ARG 26 HD2 -0.35 0.08 0.04 -0.04 3.22 2.96 1r2bA1 ARG 26 HD3 -1.28 -0.11 0.05 -0.04 3.22 1.84 1r2bA1 SER 27 H -0.05 0.65 0.03 -0.55 8.46 8.55 1r2bA1 SER 27 HA -0.05 0.01 0.48 -0.75 4.49 4.17 1r2bA1 SER 27 HB2 -0.02 -0.07 0.07 -0.04 3.95 3.89 1r2bA1 SER 27 HB3 -0.04 -0.02 0.12 -0.04 3.93 3.95 1r2bA1 ARG 28 H -0.00 0.56 -0.17 -0.55 8.46 8.29 1r2bA1 ARG 28 HA -0.01 0.08 0.60 -0.75 4.34 4.25 1r2bA1 ARG 28 HB2 0.01 0.04 0.06 -0.04 1.90 1.97 1r2bA1 ARG 28 HB3 -0.00 -0.06 0.13 -0.04 1.80 1.83 1r2bA1 ARG 28 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.60 1r2bA1 ARG 28 HG3 -0.00 0.02 -0.01 -0.04 1.67 1.64 1r2bA1 ARG 28 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1r2bA1 ARG 28 HD3 0.00 0.02 -0.08 -0.04 3.22 3.12 1r2bA1 ASP 29 H -0.02 0.31 -0.83 -0.55 8.40 7.32 1r2bA1 ASP 29 HA -0.04 0.05 0.31 -0.75 4.63 4.19 1r2bA1 ASP 29 HB2 -0.03 0.02 -0.17 -0.04 2.71 2.49 1r2bA1 ASP 29 HB3 -0.02 0.09 0.09 -0.04 2.70 2.82 1r2bA1 ILE 30 H 0.05 0.82 -0.05 -0.55 8.25 8.52 1r2bA1 ILE 30 HA 0.03 0.13 0.83 -0.75 4.18 4.41 1r2bA1 ILE 30 HB 0.05 -0.04 0.12 -0.04 1.89 1.98 1r2bA1 ILE 30 HG12 0.01 0.02 -0.06 -0.04 1.49 1.42 1r2bA1 ILE 30 HG13 0.01 0.10 -0.23 -0.04 1.21 1.05 1r2bA1 ILE 30 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 1r2bA1 ILE 30 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 1r2bA1 LEU 31 H 0.03 0.20 0.17 -0.55 8.37 8.23 1r2bA1 LEU 31 HA 0.04 0.04 0.30 -0.75 4.35 3.97 1r2bA1 LEU 31 HB2 0.07 0.07 -0.46 -0.04 1.64 1.29 1r2bA1 LEU 31 HB3 0.10 -0.04 0.15 -0.04 1.64 1.80 1r2bA1 LEU 31 HG 0.01 -0.01 -0.03 -0.04 1.64 1.56 1r2bA1 LEU 31 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 1r2bA1 LEU 31 HD23 0.01 0.00 0.01 -0.04 0.89 0.88 1r2bA1 THR 32 H 0.02 0.10 -0.83 -0.55 8.28 7.02 1r2bA1 THR 32 HA -0.38 -0.02 0.33 -0.75 4.39 3.56 1r2bA1 THR 32 HB -0.20 -0.04 0.00 -0.04 4.32 4.05 1r2bA1 THR 32 HG23 -0.39 0.01 -0.21 -0.04 1.22 0.59 1r2bA1 ASP 33 H -0.11 0.17 0.38 -0.55 8.40 8.29 1r2bA1 ASP 33 HA -0.05 0.24 1.01 -0.75 4.63 5.08 1r2bA1 ASP 33 HB2 -0.07 0.04 0.22 -0.04 2.71 2.86 1r2bA1 ASP 33 HB3 -0.03 0.06 -0.03 -0.04 2.70 2.67 1r2bA1 VAL 34 H -0.09 0.26 0.17 -0.55 8.24 8.03 1r2bA1 VAL 34 HA -0.03 0.31 0.65 -0.75 4.13 4.31 1r2bA1 VAL 34 HB -0.17 0.06 -0.29 -0.04 2.12 1.67 1r2bA1 VAL 34 HG13 -0.08 -0.02 -0.37 -0.04 0.97 0.46 1r2bA1 VAL 34 HG23 0.12 0.03 -0.21 -0.04 0.95 0.85 1r2bA1 VAL 35 H 0.03 0.52 0.27 -0.55 8.24 8.51 1r2bA1 VAL 35 HA 0.05 0.26 0.97 -0.75 4.13 4.65 1r2bA1 VAL 35 HB 0.03 -0.04 0.09 -0.04 2.12 2.16 1r2bA1 VAL 35 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 1r2bA1 VAL 35 HG23 -0.00 0.02 -0.14 -0.04 0.95 0.78 1r2bA1 ILE 36 H 0.16 0.62 0.29 -0.55 8.25 8.77 1r2bA1 ILE 36 HA 0.10 0.24 1.00 -0.75 4.18 4.76 1r2bA1 ILE 36 HB 0.20 -0.02 0.08 -0.04 1.89 2.10 1r2bA1 ILE 36 HG12 0.06 -0.01 -0.28 -0.04 1.49 1.22 1r2bA1 ILE 36 HG13 0.03 -0.04 -0.14 -0.04 1.21 1.01 1r2bA1 ILE 36 HG23 -0.09 -0.00 -0.25 -0.04 0.93 0.55 1r2bA1 ILE 36 HD13 0.09 0.02 -0.17 -0.04 0.88 0.78 1r2bA1 VAL 37 H 0.05 0.96 0.37 -0.55 8.24 9.08 1r2bA1 VAL 37 HA 0.10 0.32 1.01 -0.75 4.13 4.80 1r2bA1 VAL 37 HB 0.03 -0.10 0.04 -0.04 2.12 2.06 1r2bA1 VAL 37 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.69 1r2bA1 VAL 37 HG23 0.03 -0.01 -0.23 -0.04 0.95 0.69 1r2bA1 VAL 38 H 0.14 0.76 0.17 -0.55 8.24 8.76 1r2bA1 VAL 38 HA -0.04 0.07 0.77 -0.75 4.13 4.18 1r2bA1 VAL 38 HB 0.25 -0.07 0.08 -0.04 2.12 2.34 1r2bA1 VAL 38 HG13 -0.03 -0.04 -0.19 -0.04 0.97 0.67 1r2bA1 VAL 38 HG23 -0.46 0.01 -0.28 -0.04 0.95 0.18 1r2bA1 SER 39 H -0.01 0.16 0.07 -0.55 8.46 8.14 1r2bA1 SER 39 HA 0.00 0.05 0.35 -0.75 4.49 4.14 1r2bA1 SER 39 HB2 0.04 0.15 0.10 -0.04 3.95 4.19 1r2bA1 SER 39 HB3 0.01 -0.13 0.30 -0.04 3.93 4.07 1r2bA1 ARG 40 H 0.01 0.08 0.23 -0.55 8.46 8.23 1r2bA1 ARG 40 HA -0.00 0.21 0.71 -0.75 4.34 4.50 1r2bA1 ARG 40 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.93 1r2bA1 ARG 40 HB3 -0.01 0.02 0.15 -0.04 1.80 1.91 1r2bA1 ARG 40 HG2 -0.00 0.05 -0.04 -0.04 1.67 1.63 1r2bA1 ARG 40 HG3 -0.00 -0.08 -0.08 -0.04 1.67 1.46 1r2bA1 ARG 40 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 1r2bA1 ARG 40 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 1r2bA1 GLU 41 H 0.02 0.46 -0.05 -0.55 8.60 8.49 1r2bA1 GLU 41 HA -0.11 0.12 0.86 -0.75 4.29 4.40 1r2bA1 GLU 41 HB2 0.05 0.07 0.17 -0.04 2.09 2.35 1r2bA1 GLU 41 HB3 -0.36 0.08 0.02 -0.04 1.99 1.70 1r2bA1 GLU 41 HG2 -0.09 0.05 0.02 -0.04 2.34 2.28 1r2bA1 GLU 41 HG3 -0.02 -0.10 -0.04 -0.04 2.34 2.14 1r2bA1 GLN 42 H -0.25 0.13 0.21 -0.55 8.47 8.01 1r2bA1 GLN 42 HA -0.01 0.31 0.90 -0.75 4.36 4.81 1r2bA1 GLN 42 HB2 -0.12 -0.02 0.06 -0.04 2.15 2.03 1r2bA1 GLN 42 HB3 -0.04 -0.02 -0.05 -0.04 2.02 1.86 1r2bA1 GLN 42 HG2 -0.01 0.00 -0.15 -0.04 2.40 2.20 1r2bA1 GLN 42 HG3 -0.04 0.02 -0.30 -0.04 2.39 2.02 1r2bA1 GLN 42 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 1r2bA1 GLN 42 HE22 -0.03 0.06 -0.08 -0.04 7.69 7.60 1r2bA1 PHE 43 H 0.18 0.28 0.19 -0.55 8.34 8.44 1r2bA1 PHE 43 HA 0.04 0.11 0.78 -0.75 4.62 4.80 1r2bA1 PHE 43 HB2 0.22 -0.05 0.11 -0.04 3.15 3.38 1r2bA1 PHE 43 HB3 0.15 0.06 0.02 -0.04 3.06 3.24 1r2bA1 PHE 43 HD2 0.09 0.15 -0.09 -0.04 7.28 7.39 1r2bA1 PHE 43 HE2 0.09 -0.03 -0.08 -0.04 7.38 7.32 1r2bA1 PHE 43 HZ 0.16 -0.09 -0.05 -0.04 7.32 7.30 1r2bA1 ARG 44 H 0.04 0.15 0.15 -0.55 8.46 8.25 1r2bA1 ARG 44 HA -0.00 0.22 0.78 -0.75 4.34 4.58 1r2bA1 ARG 44 HB2 -0.06 0.04 0.12 -0.04 1.90 1.97 1r2bA1 ARG 44 HB3 -0.08 0.03 0.09 -0.04 1.80 1.81 1r2bA1 ARG 44 HG2 -0.02 -0.12 -0.01 -0.04 1.67 1.47 1r2bA1 ARG 44 HG3 -0.04 0.05 0.03 -0.04 1.67 1.68 1r2bA1 ARG 44 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.11 1r2bA1 ARG 44 HD3 -0.03 -0.03 -0.05 -0.04 3.22 3.08 1r2bA1 ALA 45 H -0.11 0.45 0.35 -0.55 8.40 8.54 1r2bA1 ALA 45 HA -0.23 0.10 0.47 -0.75 4.34 3.93 1r2bA1 ALA 45 HB3 0.06 0.03 -0.15 -0.04 1.41 1.31 1r2bA1 HIS 46 H 0.19 0.23 0.14 -0.55 8.41 8.43 1r2bA1 HIS 46 HA -0.03 0.11 0.98 -0.75 4.63 4.93 1r2bA1 HIS 46 HB2 0.07 -0.09 0.14 -0.04 3.26 3.34 1r2bA1 HIS 46 HB3 -0.01 0.01 0.09 -0.04 3.20 3.25 1r2bA1 HIS 46 HD2 0.00 0.26 -0.19 -0.04 6.97 6.99 1r2bA1 HIS 46 HE1 0.05 0.04 -0.16 -0.04 7.75 7.64 1r2bA1 LYS 47 H -0.14 0.26 0.13 -0.55 8.42 8.11 1r2bA1 LYS 47 HA -0.30 0.08 0.33 -0.75 4.32 3.67 1r2bA1 LYS 47 HB2 -0.33 -0.02 0.12 -0.04 1.87 1.60 1r2bA1 LYS 47 HB3 -0.76 0.08 -0.01 -0.04 1.79 1.05 1r2bA1 LYS 47 HG2 -1.74 0.03 -0.03 -0.04 1.46 -0.33 1r2bA1 LYS 47 HG3 -0.47 -0.09 -0.05 -0.04 1.46 0.81 1r2bA1 LYS 47 HD2 -0.32 -0.07 0.04 -0.04 1.69 1.30 1r2bA1 LYS 47 HD3 -0.65 0.05 0.05 -0.04 1.68 1.09 1r2bA1 LYS 47 HE2 -0.37 -0.04 0.02 -0.04 2.99 2.56 1r2bA1 LYS 47 HE3 -0.22 0.12 -0.01 -0.04 2.99 2.83 1r2bA1 THR 48 H -0.04 0.12 -0.12 -0.55 8.28 7.69 1r2bA1 THR 48 HA 0.01 0.12 0.33 -0.75 4.39 4.09 1r2bA1 THR 48 HB -0.02 0.05 -0.03 -0.04 4.32 4.29 1r2bA1 THR 48 HG23 -0.03 0.02 0.03 -0.04 1.22 1.21 1r2bA1 VAL 49 H 0.01 0.11 -0.33 -0.55 8.24 7.49 1r2bA1 VAL 49 HA -0.10 0.09 0.43 -0.75 4.13 3.80 1r2bA1 VAL 49 HB -0.09 0.04 0.11 -0.04 2.12 2.14 1r2bA1 VAL 49 HG13 -0.76 0.02 -0.18 -0.04 0.97 0.01 1r2bA1 VAL 49 HG23 -0.22 -0.01 -0.01 -0.04 0.95 0.68 1r2bA1 LEU 50 H 0.03 0.48 -0.03 -0.55 8.37 8.29 1r2bA1 LEU 50 HA 0.12 0.01 0.37 -0.75 4.35 4.10 1r2bA1 LEU 50 HB2 0.09 0.11 0.12 -0.04 1.64 1.92 1r2bA1 LEU 50 HB3 -0.17 -0.06 -0.06 -0.04 1.64 1.31 1r2bA1 LEU 50 HG -0.01 0.08 -0.09 -0.04 1.64 1.58 1r2bA1 LEU 50 HD13 -0.47 -0.00 -0.19 -0.04 0.93 0.23 1r2bA1 LEU 50 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 1r2bA1 MET 51 H 0.17 0.77 -0.18 -0.55 8.47 8.68 1r2bA1 MET 51 HA 0.34 -0.01 0.22 -0.75 4.52 4.32 1r2bA1 MET 51 HB2 0.15 0.05 0.05 -0.04 2.15 2.36 1r2bA1 MET 51 HB3 0.28 -0.03 -0.12 -0.04 2.03 2.13 1r2bA1 MET 51 HG2 0.29 0.06 -0.18 -0.04 2.63 2.76 1r2bA1 MET 51 HG3 0.44 0.02 -0.11 -0.04 2.56 2.87 1r2bA1 MET 51 HE3 -0.16 0.01 -0.06 -0.04 2.10 1.85 1r2bA1 ALA 52 H 0.09 0.45 -0.21 -0.55 8.40 8.18 1r2bA1 ALA 52 HA 0.08 -0.00 0.41 -0.75 4.34 4.07 1r2bA1 ALA 52 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 1r2bA1 CYS 53 H 0.10 0.33 -0.44 -0.55 8.50 7.94 1r2bA1 CYS 53 HA 0.07 0.15 0.88 -0.75 4.58 4.93 1r2bA1 CYS 53 HB2 0.11 0.05 0.05 -0.04 2.97 3.14 1r2bA1 CYS 53 HB3 0.15 -0.12 0.03 -0.04 2.97 2.99 1r2bA1 SER 54 H 0.22 0.56 0.06 -0.55 8.46 8.75 1r2bA1 SER 54 HA 0.09 0.19 1.04 -0.75 4.49 5.06 1r2bA1 SER 54 HB2 0.19 -0.00 -0.02 -0.04 3.95 4.08 1r2bA1 SER 54 HB3 0.45 0.12 0.16 -0.04 3.93 4.63 1r2bA1 GLY 55 H 0.02 0.50 0.28 -0.55 8.43 8.69 1r2bA1 GLY 55 HA2 0.05 0.09 0.46 -0.51 4.01 4.10 1r2bA1 GLY 55 HA3 -0.00 0.04 0.43 -0.51 4.01 3.97 1r2bA1 LEU 56 H -0.10 0.40 -0.16 -0.55 8.37 7.97 1r2bA1 LEU 56 HA -0.13 0.06 0.45 -0.75 4.35 3.97 1r2bA1 LEU 56 HB2 -0.32 0.10 -0.01 -0.04 1.64 1.37 1r2bA1 LEU 56 HB3 -0.47 -0.02 0.12 -0.04 1.64 1.23 1r2bA1 LEU 56 HG -0.54 -0.02 -0.23 -0.04 1.64 0.80 1r2bA1 LEU 56 HD13 -0.24 -0.02 0.02 -0.04 0.93 0.65 1r2bA1 LEU 56 HD23 -0.66 0.04 -0.01 -0.04 0.89 0.22 1r2bA1 PHE 57 H -0.23 0.17 -0.09 -0.55 8.34 7.63 1r2bA1 PHE 57 HA -0.32 0.00 0.30 -0.75 4.62 3.84 1r2bA1 PHE 57 HB2 0.12 0.22 -0.13 -0.04 3.15 3.31 1r2bA1 PHE 57 HB3 0.19 -0.03 -0.17 -0.04 3.06 3.02 1r2bA1 PHE 57 HD2 -0.08 0.06 -0.03 -0.04 7.28 7.19 1r2bA1 PHE 57 HE2 0.16 0.02 -0.09 -0.04 7.38 7.43 1r2bA1 PHE 57 HZ 0.23 0.00 -0.11 -0.04 7.32 7.40 1r2bA1 TYR 58 H 0.23 0.38 -0.68 -0.55 8.29 7.66 1r2bA1 TYR 58 HA 0.15 -0.01 0.37 -0.75 4.56 4.32 1r2bA1 TYR 58 HB2 0.08 0.22 0.12 -0.04 3.06 3.44 1r2bA1 TYR 58 HB3 0.03 0.18 0.17 -0.04 2.98 3.32 1r2bA1 TYR 58 HD2 0.05 0.04 -0.14 -0.04 7.15 7.06 1r2bA1 TYR 58 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.75 1r2bA1 SER 59 H 0.10 0.47 -0.05 -0.55 8.46 8.43 1r2bA1 SER 59 HA 0.01 0.01 0.44 -0.75 4.49 4.20 1r2bA1 SER 59 HB2 -0.04 0.11 0.24 -0.04 3.95 4.22 1r2bA1 SER 59 HB3 -0.02 -0.08 0.02 -0.04 3.93 3.80 1r2bA1 ILE 60 H -0.14 0.58 -0.02 -0.55 8.25 8.13 1r2bA1 ILE 60 HA -0.12 -0.02 0.36 -0.75 4.18 3.63 1r2bA1 ILE 60 HB -0.51 0.02 0.08 -0.04 1.89 1.43 1r2bA1 ILE 60 HG12 -0.13 -0.03 0.01 -0.04 1.49 1.30 1r2bA1 ILE 60 HG13 -0.18 0.05 -0.02 -0.04 1.21 1.03 1r2bA1 ILE 60 HG23 -0.40 0.01 -0.17 -0.04 0.93 0.33 1r2bA1 ILE 60 HD13 -0.13 -0.02 -0.10 -0.04 0.88 0.59 1r2bA1 PHE 61 H -0.23 0.59 -0.24 -0.55 8.34 7.91 1r2bA1 PHE 61 HA -0.02 0.16 0.53 -0.75 4.62 4.54 1r2bA1 PHE 61 HB2 -0.05 0.10 0.05 -0.04 3.15 3.21 1r2bA1 PHE 61 HB3 -0.04 -0.06 0.12 -0.04 3.06 3.04 1r2bA1 PHE 61 HD2 0.03 0.11 -0.03 -0.04 7.28 7.35 1r2bA1 PHE 61 HE2 -0.09 -0.00 -0.09 -0.04 7.38 7.16 1r2bA1 PHE 61 HZ -0.10 -0.04 -0.15 -0.04 7.32 6.99 1r2bA1 THR 62 H -0.08 0.30 -0.66 -0.55 8.28 7.29 1r2bA1 THR 62 HA -0.10 0.06 0.69 -0.75 4.39 4.30 1r2bA1 THR 62 HB -0.14 0.08 0.21 -0.04 4.32 4.42 1r2bA1 THR 62 HG23 -0.04 -0.06 -0.01 -0.04 1.22 1.08 1r2bA1 ASP 63 H -0.02 0.33 -0.24 -0.55 8.40 7.92 1r2bA1 ASP 63 HA -0.01 -0.02 0.52 -0.75 4.63 4.38 1r2bA1 ASP 63 HB2 -0.03 0.17 0.13 -0.04 2.71 2.94 1r2bA1 ASP 63 HB3 -0.01 0.13 0.22 -0.04 2.70 3.00 1r2bA1 GLN 64 H 0.00 0.21 0.23 -0.55 8.47 8.37 1r2bA1 GLN 64 HA 0.01 0.10 0.32 -0.75 4.36 4.04 1r2bA1 GLN 64 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 1r2bA1 GLN 64 HB3 0.01 0.07 0.16 -0.04 2.02 2.22 1r2bA1 GLN 64 HG2 0.01 -0.14 0.06 -0.04 2.40 2.29 1r2bA1 GLN 64 HG3 0.01 0.02 0.01 -0.04 2.39 2.38 1r2bA1 GLN 64 HE21 0.01 0.02 0.05 -0.04 6.97 7.00 1r2bA1 GLN 64 HE22 0.01 -0.01 0.04 -0.04 7.69 7.69 1r2bA1 LEU 65 H 0.01 0.06 -0.30 -0.55 8.37 7.59 1r2bA1 LEU 65 HA 0.02 0.20 0.82 -0.75 4.35 4.63 1r2bA1 LEU 65 HB2 0.01 0.03 0.13 -0.04 1.64 1.77 1r2bA1 LEU 65 HB3 0.01 0.01 0.07 -0.04 1.64 1.68 1r2bA1 LEU 65 HG 0.00 0.04 -0.06 -0.04 1.64 1.59 1r2bA1 LEU 65 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1r2bA1 LEU 65 HD23 0.00 -0.04 0.01 -0.04 0.89 0.83 1r2bA1 LYS 66 H 0.03 0.62 -0.17 -0.55 8.42 8.34 1r2bA1 LYS 66 HA 0.05 0.12 0.81 -0.75 4.32 4.54 1r2bA1 LYS 66 HB2 0.01 0.13 0.11 -0.04 1.87 2.07 1r2bA1 LYS 66 HB3 0.03 -0.01 0.19 -0.04 1.79 1.95 1r2bA1 LYS 66 HG2 0.02 0.09 -0.05 -0.04 1.46 1.48 1r2bA1 LYS 66 HG3 0.01 -0.13 -0.30 -0.04 1.46 1.00 1r2bA1 LYS 66 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 1r2bA1 LYS 66 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 1r2bA1 LYS 66 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 1r2bA1 LYS 66 HE3 -0.04 0.07 0.04 -0.04 2.99 3.02 1r2bA1 ARG 67 H 0.05 0.12 -0.04 -0.55 8.46 8.04 1r2bA1 ARG 67 HA 0.20 0.14 0.57 -0.75 4.34 4.49 1r2bA1 ARG 67 HB2 0.05 0.08 -0.24 -0.04 1.90 1.75 1r2bA1 ARG 67 HB3 0.04 -0.07 0.09 -0.04 1.80 1.82 1r2bA1 ARG 67 HG2 0.03 -0.02 -0.33 -0.04 1.67 1.31 1r2bA1 ARG 67 HG3 0.04 0.20 -0.00 -0.04 1.67 1.87 1r2bA1 ARG 67 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 1r2bA1 ARG 67 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.07 1r2bA1 ASN 68 H 0.04 0.12 -0.02 -0.55 8.53 8.12 1r2bA1 ASN 68 HA 0.01 0.16 0.54 -0.75 4.76 4.72 1r2bA1 ASN 68 HB2 0.02 -0.01 0.03 -0.04 2.88 2.87 1r2bA1 ASN 68 HB3 0.01 -0.01 0.15 -0.04 2.79 2.90 1r2bA1 ASN 68 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1r2bA1 ASN 68 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1r2bA1 LEU 69 H 0.08 0.08 -1.10 -0.55 8.37 6.89 1r2bA1 LEU 69 HA 0.04 -0.04 0.44 -0.75 4.35 4.05 1r2bA1 LEU 69 HB2 0.09 -0.06 -0.09 -0.04 1.64 1.54 1r2bA1 LEU 69 HB3 0.13 0.10 -0.03 -0.04 1.64 1.80 1r2bA1 LEU 69 HG 0.06 -0.02 0.13 -0.04 1.64 1.77 1r2bA1 LEU 69 HD13 0.03 -0.01 0.05 -0.04 0.93 0.97 1r2bA1 LEU 69 HD23 0.05 -0.02 0.12 -0.04 0.89 1.01 1r2bA1 SER 70 H 0.03 0.05 0.21 -0.55 8.46 8.20 1r2bA1 SER 70 HA 0.01 0.35 0.92 -0.75 4.49 5.02 1r2bA1 SER 70 HB2 0.00 -0.02 0.11 -0.04 3.95 4.00 1r2bA1 SER 70 HB3 0.00 0.08 0.05 -0.04 3.93 4.02 1r2bA1 VAL 71 H 0.06 0.12 0.05 -0.55 8.24 7.92 1r2bA1 VAL 71 HA 0.06 0.26 0.98 -0.75 4.13 4.68 1r2bA1 VAL 71 HB 0.04 -0.04 -0.00 -0.04 2.12 2.07 1r2bA1 VAL 71 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 1r2bA1 VAL 71 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.71 1r2bA1 ILE 72 H 0.08 0.47 0.29 -0.55 8.25 8.54 1r2bA1 ILE 72 HA 0.07 0.11 0.84 -0.75 4.18 4.44 1r2bA1 ILE 72 HB 0.15 -0.04 0.03 -0.04 1.89 2.00 1r2bA1 ILE 72 HG12 0.20 -0.05 -0.65 -0.04 1.49 0.95 1r2bA1 ILE 72 HG13 0.16 -0.03 -0.14 -0.04 1.21 1.16 1r2bA1 ILE 72 HG23 0.13 -0.01 -0.16 -0.04 0.93 0.84 1r2bA1 ILE 72 HD13 0.07 0.06 0.11 -0.04 0.88 1.08 1r2bA1 ASN 73 H 0.04 0.14 0.17 -0.55 8.53 8.35 1r2bA1 ASN 73 HA 0.03 0.28 0.89 -0.75 4.76 5.20 1r2bA1 ASN 73 HB2 0.02 -0.04 0.06 -0.04 2.88 2.88 1r2bA1 ASN 73 HB3 0.01 0.07 0.11 -0.04 2.79 2.94 1r2bA1 ASN 73 HD21 0.02 0.01 -0.08 -0.04 7.03 6.94 1r2bA1 ASN 73 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.70 1r2bA1 LEU 74 H -0.00 0.32 0.25 -0.55 8.37 8.39 1r2bA1 LEU 74 HA 0.09 0.16 0.81 -0.75 4.35 4.66 1r2bA1 LEU 74 HB2 -0.07 0.06 -0.01 -0.04 1.64 1.57 1r2bA1 LEU 74 HB3 0.14 -0.11 0.11 -0.04 1.64 1.74 1r2bA1 LEU 74 HG -0.03 0.07 -0.40 -0.04 1.64 1.23 1r2bA1 LEU 74 HD13 -0.33 -0.01 -0.16 -0.04 0.93 0.39 1r2bA1 LEU 74 HD23 0.15 0.05 -0.18 -0.04 0.89 0.86 1r2bA1 ASP 75 H 0.05 0.12 0.13 -0.55 8.40 8.16 1r2bA1 ASP 75 HA -0.02 0.13 0.44 -0.75 4.63 4.42 1r2bA1 ASP 75 HB2 -0.07 0.08 0.14 -0.04 2.71 2.83 1r2bA1 ASP 75 HB3 -0.42 -0.02 0.12 -0.04 2.70 2.35 1r2bA1 PRO 76 HA -0.04 0.06 0.49 -0.51 4.44 4.44 1r2bA1 PRO 76 HB2 -0.02 0.02 0.08 -0.04 2.28 2.31 1r2bA1 PRO 76 HB3 -0.01 0.07 0.17 -0.04 2.02 2.20 1r2bA1 PRO 76 HG2 -0.03 0.01 0.02 -0.04 2.03 1.99 1r2bA1 PRO 76 HG3 -0.01 0.07 0.08 -0.04 2.03 2.12 1r2bA1 PRO 76 HD2 -0.03 0.03 0.25 -0.04 3.68 3.90 1r2bA1 PRO 76 HD3 -0.01 0.22 0.25 -0.04 3.65 4.06 1r2bA1 GLU 77 H -0.08 0.03 -0.54 -0.55 8.60 7.47 1r2bA1 GLU 77 HA -0.04 0.16 0.56 -0.75 4.29 4.22 1r2bA1 GLU 77 HB2 -0.05 -0.01 0.02 -0.04 2.09 2.00 1r2bA1 GLU 77 HB3 -0.08 0.01 -0.05 -0.04 1.99 1.83 1r2bA1 GLU 77 HG2 -0.03 0.00 0.02 -0.04 2.34 2.29 1r2bA1 GLU 77 HG3 -0.04 -0.02 0.13 -0.04 2.34 2.38 1r2bA1 ILE 78 H -0.13 0.50 -0.43 -0.55 8.25 7.64 1r2bA1 ILE 78 HA -0.13 0.04 0.65 -0.75 4.18 3.99 1r2bA1 ILE 78 HB -0.22 0.22 0.12 -0.04 1.89 1.97 1r2bA1 ILE 78 HG12 -0.57 -0.10 -0.05 -0.04 1.49 0.73 1r2bA1 ILE 78 HG13 -1.01 -0.01 0.01 -0.04 1.21 0.16 1r2bA1 ILE 78 HG23 -0.07 -0.01 -0.20 -0.04 0.93 0.60 1r2bA1 ILE 78 HD13 -0.29 0.01 -0.03 -0.04 0.88 0.52 1r2bA1 ASN 79 H -0.02 0.14 0.11 -0.55 8.53 8.21 1r2bA1 ASN 79 HA 0.02 0.16 0.34 -0.75 4.76 4.53 1r2bA1 ASN 79 HB2 0.03 -0.01 0.09 -0.04 2.88 2.95 1r2bA1 ASN 79 HB3 0.01 0.11 0.13 -0.04 2.79 3.00 1r2bA1 ASN 79 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 1r2bA1 ASN 79 HD22 0.00 0.04 0.17 -0.04 7.74 7.91 1r2bA1 PRO 80 HA 0.23 0.14 0.40 -0.51 4.44 4.71 1r2bA1 PRO 80 HB2 0.17 -0.03 0.06 -0.04 2.28 2.44 1r2bA1 PRO 80 HB3 0.34 0.10 0.07 -0.04 2.02 2.49 1r2bA1 PRO 80 HG2 0.09 0.02 0.08 -0.04 2.03 2.17 1r2bA1 PRO 80 HG3 0.12 0.19 -0.03 -0.04 2.03 2.27 1r2bA1 PRO 80 HD2 0.07 0.05 0.20 -0.04 3.68 3.95 1r2bA1 PRO 80 HD3 0.05 0.22 0.18 -0.04 3.65 4.06 1r2bA1 GLU 81 H 0.10 0.14 -0.12 -0.55 8.60 8.17 1r2bA1 GLU 81 HA 0.11 0.13 0.38 -0.75 4.29 4.15 1r2bA1 GLU 81 HB2 0.06 0.05 0.09 -0.04 2.09 2.26 1r2bA1 GLU 81 HB3 0.05 -0.09 0.08 -0.04 1.99 1.98 1r2bA1 GLU 81 HG2 0.04 0.00 -0.15 -0.04 2.34 2.19 1r2bA1 GLU 81 HG3 0.05 0.06 -0.01 -0.04 2.34 2.39 1r2bA1 GLY 82 H 0.05 0.11 -0.16 -0.55 8.43 7.89 1r2bA1 GLY 82 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 1r2bA1 GLY 82 HA3 0.03 0.10 0.14 -0.51 4.01 3.77 1r2bA1 PHE 83 H 0.16 0.27 -0.55 -0.55 8.34 7.67 1r2bA1 PHE 83 HA -0.03 0.03 0.41 -0.75 4.62 4.28 1r2bA1 PHE 83 HB2 -0.06 0.03 -0.04 -0.04 3.15 3.04 1r2bA1 PHE 83 HB3 -0.17 0.14 0.02 -0.04 3.06 3.01 1r2bA1 PHE 83 HD2 -0.66 0.02 -0.16 -0.04 7.28 6.43 1r2bA1 PHE 83 HE2 -0.17 0.02 -0.11 -0.04 7.38 7.08 1r2bA1 PHE 83 HZ 0.08 0.01 -0.11 -0.04 7.32 7.27 1r2bA1 ASN 84 H 0.04 0.56 -0.04 -0.55 8.53 8.55 1r2bA1 ASN 84 HA -0.26 0.04 0.48 -0.75 4.76 4.27 1r2bA1 ASN 84 HB2 0.31 0.07 0.12 -0.04 2.88 3.34 1r2bA1 ASN 84 HB3 0.10 0.04 0.18 -0.04 2.79 3.07 1r2bA1 ASN 84 HD21 0.09 0.00 -0.05 -0.04 7.03 7.03 1r2bA1 ASN 84 HD22 0.09 -0.02 -0.08 -0.04 7.74 7.69 1r2bA1 ILE 85 H -0.03 0.53 -0.16 -0.55 8.25 8.04 1r2bA1 ILE 85 HA -0.00 0.03 0.43 -0.75 4.18 3.88 1r2bA1 ILE 85 HB -0.03 0.12 0.12 -0.04 1.89 2.05 1r2bA1 ILE 85 HG12 0.00 0.03 0.03 -0.04 1.49 1.51 1r2bA1 ILE 85 HG13 0.01 0.01 0.00 -0.04 1.21 1.19 1r2bA1 ILE 85 HG23 -0.03 -0.04 -0.08 -0.04 0.93 0.74 1r2bA1 ILE 85 HD13 -0.00 -0.04 -0.14 -0.04 0.88 0.66 1r2bA1 LEU 86 H -0.14 0.36 -0.27 -0.55 8.37 7.77 1r2bA1 LEU 86 HA 0.02 0.02 0.44 -0.75 4.35 4.07 1r2bA1 LEU 86 HB2 -0.22 0.12 0.13 -0.04 1.64 1.64 1r2bA1 LEU 86 HB3 -0.04 -0.02 -0.04 -0.04 1.64 1.51 1r2bA1 LEU 86 HG -0.07 0.00 0.02 -0.04 1.64 1.55 1r2bA1 LEU 86 HD13 0.01 0.03 -0.13 -0.04 0.93 0.80 1r2bA1 LEU 86 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.70 1r2bA1 LEU 87 H -0.39 0.52 -0.16 -0.55 8.37 7.78 1r2bA1 LEU 87 HA -0.06 0.01 0.37 -0.75 4.35 3.92 1r2bA1 LEU 87 HB2 -0.65 0.02 0.07 -0.04 1.64 1.04 1r2bA1 LEU 87 HB3 -0.27 0.09 0.14 -0.04 1.64 1.56 1r2bA1 LEU 87 HG 0.01 -0.01 -0.22 -0.04 1.64 1.38 1r2bA1 LEU 87 HD13 0.13 -0.02 -0.01 -0.04 0.93 0.99 1r2bA1 LEU 87 HD23 0.06 0.02 -0.04 -0.04 0.89 0.89 1r2bA1 ASP 88 H -0.03 0.51 -0.22 -0.55 8.40 8.12 1r2bA1 ASP 88 HA 0.05 0.04 0.44 -0.75 4.63 4.41 1r2bA1 ASP 88 HB2 0.03 0.11 0.21 -0.04 2.71 3.02 1r2bA1 ASP 88 HB3 0.05 -0.01 -0.04 -0.04 2.70 2.65 1r2bA1 PHE 89 H 0.16 0.53 -0.09 -0.55 8.34 8.38 1r2bA1 PHE 89 HA -0.00 0.11 0.34 -0.75 4.62 4.32 1r2bA1 PHE 89 HB2 -0.03 -0.03 -0.03 -0.04 3.15 3.02 1r2bA1 PHE 89 HB3 -0.04 0.15 0.18 -0.04 3.06 3.31 1r2bA1 PHE 89 HD2 -0.02 0.04 -0.30 -0.04 7.28 6.96 1r2bA1 PHE 89 HE2 -0.01 0.04 -0.10 -0.04 7.38 7.27 1r2bA1 PHE 89 HZ -0.01 -0.02 -0.08 -0.04 7.32 7.17 1r2bA1 MET 90 H 0.08 0.53 -0.30 -0.55 8.47 8.24 1r2bA1 MET 90 HA -0.52 -0.01 0.36 -0.75 4.52 3.59 1r2bA1 MET 90 HB2 0.07 0.24 0.14 -0.04 2.15 2.56 1r2bA1 MET 90 HB3 -0.15 -0.05 -0.09 -0.04 2.03 1.70 1r2bA1 MET 90 HG2 0.09 -0.05 -0.00 -0.04 2.63 2.63 1r2bA1 MET 90 HG3 0.18 0.21 0.01 -0.04 2.56 2.92 1r2bA1 MET 90 HE3 0.22 -0.01 -0.14 -0.04 2.10 2.13 1r2bA1 TYR 91 H 0.11 0.41 -0.27 -0.55 8.29 8.00 1r2bA1 TYR 91 HA -0.09 0.09 0.70 -0.75 4.56 4.51 1r2bA1 TYR 91 HB2 -0.03 0.12 0.16 -0.04 3.06 3.26 1r2bA1 TYR 91 HB3 -0.03 -0.07 0.14 -0.04 2.98 2.98 1r2bA1 TYR 91 HD2 -0.01 0.12 -0.06 -0.04 7.15 7.16 1r2bA1 TYR 91 HE2 0.08 0.02 -0.07 -0.04 6.85 6.84 1r2bA1 THR 92 H -0.10 0.27 -0.17 -0.55 8.28 7.73 1r2bA1 THR 92 HA -0.03 0.23 1.00 -0.75 4.39 4.84 1r2bA1 THR 92 HB 0.01 -0.05 0.10 -0.04 4.32 4.34 1r2bA1 THR 92 HG23 0.04 0.04 -0.15 -0.04 1.22 1.10 1r2bA1 SER 93 H -0.32 0.71 0.17 -0.55 8.46 8.47 1r2bA1 SER 93 HA -0.30 0.04 0.32 -0.75 4.49 3.80 1r2bA1 SER 93 HB2 -0.03 0.27 0.25 -0.04 3.95 4.40 1r2bA1 SER 93 HB3 -0.01 -0.09 0.17 -0.04 3.93 3.96 1r2bA1 ARG 94 H 0.02 0.06 -0.55 -0.55 8.46 7.44 1r2bA1 ARG 94 HA 0.11 0.19 0.97 -0.75 4.34 4.85 1r2bA1 ARG 94 HB2 0.04 -0.01 -0.06 -0.04 1.90 1.84 1r2bA1 ARG 94 HB3 0.04 -0.04 -0.12 -0.04 1.80 1.64 1r2bA1 ARG 94 HG2 0.04 0.00 -0.10 -0.04 1.67 1.56 1r2bA1 ARG 94 HG3 0.03 0.17 -0.32 -0.04 1.67 1.50 1r2bA1 ARG 94 HD2 0.02 0.01 -0.05 -0.04 3.22 3.15 1r2bA1 ARG 94 HD3 0.02 -0.05 -0.06 -0.04 3.22 3.09 1r2bA1 LEU 95 H 0.07 0.23 0.03 -0.55 8.37 8.16 1r2bA1 LEU 95 HA 0.06 0.19 0.83 -0.75 4.35 4.68 1r2bA1 LEU 95 HB2 -0.09 0.02 -0.09 -0.04 1.64 1.45 1r2bA1 LEU 95 HB3 -0.10 -0.01 0.12 -0.04 1.64 1.61 1r2bA1 LEU 95 HG -0.14 0.00 -0.26 -0.04 1.64 1.21 1r2bA1 LEU 95 HD13 -0.27 0.02 -0.11 -0.04 0.93 0.52 1r2bA1 LEU 95 HD23 -0.24 -0.01 -0.09 -0.04 0.89 0.51 1r2bA1 ASN 96 H 0.01 0.23 0.02 -0.55 8.53 8.24 1r2bA1 ASN 96 HA -0.03 0.08 0.62 -0.75 4.76 4.69 1r2bA1 ASN 96 HB2 0.00 -0.01 0.10 -0.04 2.88 2.93 1r2bA1 ASN 96 HB3 -0.00 0.03 -0.04 -0.04 2.79 2.74 1r2bA1 ASN 96 HD21 0.02 0.04 -0.10 -0.04 7.03 6.95 1r2bA1 ASN 96 HD22 0.02 0.00 -0.03 -0.04 7.74 7.69 1r2bA1 LEU 97 H -0.07 0.22 0.19 -0.55 8.37 8.17 1r2bA1 LEU 97 HA -0.06 0.18 0.91 -0.75 4.35 4.63 1r2bA1 LEU 97 HB2 -0.22 0.04 -0.05 -0.04 1.64 1.37 1r2bA1 LEU 97 HB3 -0.13 -0.07 0.01 -0.04 1.64 1.40 1r2bA1 LEU 97 HG -0.20 0.10 -0.48 -0.04 1.64 1.02 1r2bA1 LEU 97 HD13 -0.56 0.00 -0.07 -0.04 0.93 0.26 1r2bA1 LEU 97 HD23 -0.13 0.01 -0.14 -0.04 0.89 0.59 1r2bA1 ARG 98 H -0.02 0.28 0.19 -0.55 8.46 8.36 1r2bA1 ARG 98 HA 0.02 0.23 0.67 -0.75 4.34 4.51 1r2bA1 ARG 98 HB2 0.01 -0.09 0.02 -0.04 1.90 1.80 1r2bA1 ARG 98 HB3 0.02 -0.07 0.08 -0.04 1.80 1.78 1r2bA1 ARG 98 HG2 0.01 0.09 0.03 -0.04 1.67 1.77 1r2bA1 ARG 98 HG3 0.01 0.06 -0.40 -0.04 1.67 1.29 1r2bA1 ARG 98 HD2 0.01 -0.06 -0.08 -0.04 3.22 3.05 1r2bA1 ARG 98 HD3 0.01 0.01 -0.03 -0.04 3.22 3.18 1r2bA1 GLU 99 H 0.05 0.27 0.15 -0.55 8.60 8.53 1r2bA1 GLU 99 HA 0.09 0.11 0.45 -0.75 4.29 4.18 1r2bA1 GLU 99 HB2 0.04 0.03 0.05 -0.04 2.09 2.16 1r2bA1 GLU 99 HB3 0.05 0.08 0.11 -0.04 1.99 2.19 1r2bA1 GLU 99 HG2 0.08 0.07 0.07 -0.04 2.34 2.52 1r2bA1 GLU 99 HG3 0.06 -0.09 0.17 -0.04 2.34 2.43 1r2bA1 GLY 100 H 0.02 0.05 -0.26 -0.55 8.43 7.70 1r2bA1 GLY 100 HA2 0.02 0.16 0.43 -0.51 4.01 4.11 1r2bA1 GLY 100 HA3 0.02 0.07 0.27 -0.51 4.01 3.85 1r2bA1 ASN 101 H 0.01 0.35 -0.27 -0.55 8.53 8.07 1r2bA1 ASN 101 HA 0.01 0.23 1.03 -0.75 4.76 5.28 1r2bA1 ASN 101 HB2 0.00 -0.05 0.10 -0.04 2.88 2.89 1r2bA1 ASN 101 HB3 0.01 0.06 -0.11 -0.04 2.79 2.70 1r2bA1 ASN 101 HD21 -0.00 0.07 -0.14 -0.04 7.03 6.92 1r2bA1 ASN 101 HD22 0.01 0.02 -0.10 -0.04 7.74 7.64 1r2bA1 ILE 102 H 0.01 0.36 0.02 -0.55 8.25 8.09 1r2bA1 ILE 102 HA -0.04 0.07 0.40 -0.75 4.18 3.86 1r2bA1 ILE 102 HB -0.01 0.04 0.10 -0.04 1.89 1.97 1r2bA1 ILE 102 HG12 0.02 -0.00 -0.27 -0.04 1.49 1.20 1r2bA1 ILE 102 HG13 -0.05 -0.04 0.06 -0.04 1.21 1.14 1r2bA1 ILE 102 HG23 0.06 0.05 0.10 -0.04 0.93 1.09 1r2bA1 ILE 102 HD13 0.12 0.03 -0.02 -0.04 0.88 0.97 1r2bA1 MET 103 H 0.01 0.19 -0.20 -0.55 8.47 7.93 1r2bA1 MET 103 HA 0.01 0.11 0.45 -0.75 4.52 4.34 1r2bA1 MET 103 HB2 0.01 0.01 0.05 -0.04 2.15 2.17 1r2bA1 MET 103 HB3 0.01 0.05 -0.01 -0.04 2.03 2.04 1r2bA1 MET 103 HG2 0.02 0.01 0.04 -0.04 2.63 2.66 1r2bA1 MET 103 HG3 0.01 0.07 0.01 -0.04 2.56 2.61 1r2bA1 MET 103 HE3 0.03 0.02 -0.02 -0.04 2.10 2.09 1r2bA1 ALA 104 H 0.00 0.13 -0.21 -0.55 8.40 7.77 1r2bA1 ALA 104 HA -0.00 0.09 0.46 -0.75 4.34 4.13 1r2bA1 ALA 104 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1r2bA1 VAL 105 H -0.01 0.45 -0.31 -0.55 8.24 7.82 1r2bA1 VAL 105 HA -0.01 0.04 0.48 -0.75 4.13 3.88 1r2bA1 VAL 105 HB -0.05 0.09 0.18 -0.04 2.12 2.30 1r2bA1 VAL 105 HG13 -0.09 0.01 -0.15 -0.04 0.97 0.70 1r2bA1 VAL 105 HG23 -0.03 0.05 0.01 -0.04 0.95 0.94 1r2bA1 MET 106 H -0.02 0.67 0.01 -0.55 8.47 8.59 1r2bA1 MET 106 HA -0.03 0.00 0.38 -0.75 4.52 4.12 1r2bA1 MET 106 HB2 -0.02 0.04 0.14 -0.04 2.15 2.27 1r2bA1 MET 106 HB3 -0.00 0.06 0.19 -0.04 2.03 2.24 1r2bA1 MET 106 HG2 -0.01 -0.05 0.10 -0.04 2.63 2.62 1r2bA1 MET 106 HG3 0.00 0.01 -0.00 -0.04 2.56 2.53 1r2bA1 MET 106 HE3 0.00 0.00 -0.04 -0.04 2.10 2.03 1r2bA1 ALA 107 H -0.00 0.59 -0.22 -0.55 8.40 8.22 1r2bA1 ALA 107 HA 0.01 0.03 0.44 -0.75 4.34 4.07 1r2bA1 ALA 107 HB3 -0.00 0.01 0.09 -0.04 1.41 1.48 1r2bA1 THR 108 H 0.01 0.55 -0.20 -0.55 8.28 8.10 1r2bA1 THR 108 HA 0.06 0.00 0.37 -0.75 4.39 4.07 1r2bA1 THR 108 HB 0.04 0.12 0.04 -0.04 4.32 4.49 1r2bA1 THR 108 HG23 0.18 -0.03 -0.18 -0.04 1.22 1.15 1r2bA1 ALA 109 H 0.02 0.60 -0.17 -0.55 8.40 8.30 1r2bA1 ALA 109 HA 0.03 0.04 0.41 -0.75 4.34 4.07 1r2bA1 ALA 109 HB3 -0.04 0.04 0.06 -0.04 1.41 1.42 1r2bA1 MET 110 H 0.02 0.51 -0.20 -0.55 8.47 8.26 1r2bA1 MET 110 HA 0.00 -0.06 0.36 -0.75 4.52 4.07 1r2bA1 MET 110 HB2 0.01 0.04 0.15 -0.04 2.15 2.30 1r2bA1 MET 110 HB3 0.04 0.20 0.17 -0.04 2.03 2.40 1r2bA1 MET 110 HG2 0.02 0.02 -0.15 -0.04 2.63 2.48 1r2bA1 MET 110 HG3 -0.00 -0.06 0.04 -0.04 2.56 2.50 1r2bA1 MET 110 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.03 1r2bA1 TYR 111 H 0.15 0.41 -0.29 -0.55 8.29 8.01 1r2bA1 TYR 111 HA -0.04 0.03 0.44 -0.75 4.56 4.24 1r2bA1 TYR 111 HB2 -0.02 -0.00 0.11 -0.04 3.06 3.10 1r2bA1 TYR 111 HB3 -0.01 0.23 0.19 -0.04 2.98 3.35 1r2bA1 TYR 111 HD2 -0.03 0.05 -0.04 -0.04 7.15 7.09 1r2bA1 TYR 111 HE2 -0.07 0.01 0.00 -0.04 6.85 6.75 1r2bA1 LEU 112 H 0.08 0.45 -0.18 -0.55 8.37 8.17 1r2bA1 LEU 112 HA -0.33 0.04 0.53 -0.75 4.35 3.84 1r2bA1 LEU 112 HB2 0.03 0.04 0.10 -0.04 1.64 1.78 1r2bA1 LEU 112 HB3 -0.04 -0.09 0.12 -0.04 1.64 1.59 1r2bA1 LEU 112 HG 0.25 0.20 0.04 -0.04 1.64 2.09 1r2bA1 LEU 112 HD13 0.25 -0.02 -0.09 -0.04 0.93 1.03 1r2bA1 LEU 112 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 1r2bA1 GLN 113 H -0.07 0.34 -0.82 -0.55 8.47 7.37 1r2bA1 GLN 113 HA -0.04 0.10 0.32 -0.75 4.36 3.98 1r2bA1 GLN 113 HB2 -0.08 -0.17 0.12 -0.04 2.15 1.98 1r2bA1 GLN 113 HB3 -0.04 -0.04 0.27 -0.04 2.02 2.17 1r2bA1 GLN 113 HG2 -0.08 0.04 0.02 -0.04 2.40 2.35 1r2bA1 GLN 113 HG3 -0.16 0.17 -0.18 -0.04 2.39 2.18 1r2bA1 GLN 113 HE21 -0.10 0.02 -0.06 -0.04 6.97 6.79 1r2bA1 GLN 113 HE22 -0.19 0.09 -0.03 -0.04 7.69 7.53 1r2bA1 MET 114 H -0.00 0.62 -0.13 -0.55 8.47 8.41 1r2bA1 MET 114 HA 0.06 0.21 0.84 -0.75 4.52 4.87 1r2bA1 MET 114 HB2 0.00 -0.07 0.16 -0.04 2.15 2.20 1r2bA1 MET 114 HB3 0.04 -0.05 0.14 -0.04 2.03 2.11 1r2bA1 MET 114 HG2 0.09 0.39 0.06 -0.04 2.63 3.14 1r2bA1 MET 114 HG3 0.03 -0.02 -0.45 -0.04 2.56 2.08 1r2bA1 MET 114 HE3 0.24 0.02 -0.05 -0.04 2.10 2.27 1r2bA1 GLU 115 H 0.03 0.32 -0.11 -0.55 8.60 8.29 1r2bA1 GLU 115 HA -0.04 0.08 0.42 -0.75 4.29 4.00 1r2bA1 GLU 115 HB2 -0.13 0.03 0.06 -0.04 2.09 2.01 1r2bA1 GLU 115 HB3 -0.11 0.03 0.03 -0.04 1.99 1.89 1r2bA1 GLU 115 HG2 -0.02 0.07 -0.01 -0.04 2.34 2.33 1r2bA1 GLU 115 HG3 -0.05 0.06 0.01 -0.04 2.34 2.32 1r2bA1 HIS 116 H 0.16 0.18 -0.06 -0.55 8.41 8.15 1r2bA1 HIS 116 HA -0.01 0.10 0.45 -0.75 4.63 4.41 1r2bA1 HIS 116 HB2 0.02 0.03 0.05 -0.04 3.26 3.31 1r2bA1 HIS 116 HB3 0.01 0.05 -0.01 -0.04 3.20 3.21 1r2bA1 HIS 116 HD2 0.01 0.02 0.01 -0.04 6.97 6.96 1r2bA1 HIS 116 HE1 -0.01 0.04 0.02 -0.04 7.75 7.76 1r2bA1 VAL 117 H 0.03 0.14 -0.34 -0.55 8.24 7.52 1r2bA1 VAL 117 HA -0.11 0.09 0.44 -0.75 4.13 3.80 1r2bA1 VAL 117 HB -0.12 0.12 0.07 -0.04 2.12 2.15 1r2bA1 VAL 117 HG13 -0.28 -0.00 -0.13 -0.04 0.97 0.52 1r2bA1 VAL 117 HG23 -0.46 0.01 -0.03 -0.04 0.95 0.44 1r2bA1 VAL 118 H -0.03 0.37 -0.18 -0.55 8.24 7.84 1r2bA1 VAL 118 HA -0.04 0.01 0.41 -0.75 4.13 3.76 1r2bA1 VAL 118 HB -0.03 0.10 0.20 -0.04 2.12 2.34 1r2bA1 VAL 118 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 1r2bA1 VAL 118 HG23 -0.02 0.08 0.01 -0.04 0.95 0.98 1r2bA1 ASP 119 H -0.04 0.63 -0.09 -0.55 8.40 8.35 1r2bA1 ASP 119 HA -0.01 0.01 0.35 -0.75 4.63 4.22 1r2bA1 ASP 119 HB2 -0.06 0.05 0.12 -0.04 2.71 2.78 1r2bA1 ASP 119 HB3 -0.02 0.09 0.07 -0.04 2.70 2.80 1r2bA1 THR 120 H -0.01 0.43 -0.31 -0.55 8.28 7.85 1r2bA1 THR 120 HA 0.03 0.04 0.48 -0.75 4.39 4.19 1r2bA1 THR 120 HB -0.05 0.07 0.14 -0.04 4.32 4.44 1r2bA1 THR 120 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 1r2bA1 CYS 121 H -0.03 0.59 -0.08 -0.55 8.50 8.43 1r2bA1 CYS 121 HA 0.01 -0.01 0.43 -0.75 4.58 4.27 1r2bA1 CYS 121 HB2 -0.02 0.28 0.24 -0.04 2.97 3.43 1r2bA1 CYS 121 HB3 0.01 -0.08 0.01 -0.04 2.97 2.86 1r2bA1 ARG 122 H 0.02 0.48 -0.22 -0.55 8.46 8.19 1r2bA1 ARG 122 HA 0.04 -0.01 0.40 -0.75 4.34 4.01 1r2bA1 ARG 122 HB2 0.01 -0.00 0.09 -0.04 1.90 1.96 1r2bA1 ARG 122 HB3 0.01 0.22 0.18 -0.04 1.80 2.17 1r2bA1 ARG 122 HG2 0.01 -0.00 -0.17 -0.04 1.67 1.46 1r2bA1 ARG 122 HG3 0.01 -0.04 0.03 -0.04 1.67 1.62 1r2bA1 ARG 122 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 1r2bA1 ARG 122 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1r2bA1 LYS 123 H 0.04 0.49 -0.13 -0.55 8.42 8.27 1r2bA1 LYS 123 HA 0.02 0.01 0.39 -0.75 4.32 3.99 1r2bA1 LYS 123 HB2 0.06 0.14 0.17 -0.04 1.87 2.21 1r2bA1 LYS 123 HB3 0.04 -0.04 0.05 -0.04 1.79 1.80 1r2bA1 LYS 123 HG2 0.02 -0.05 0.05 -0.04 1.46 1.43 1r2bA1 LYS 123 HG3 0.02 0.32 0.16 -0.04 1.46 1.92 1r2bA1 LYS 123 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 1r2bA1 LYS 123 HD3 0.04 -0.03 0.01 -0.04 1.68 1.65 1r2bA1 LYS 123 HE2 0.03 0.01 0.00 -0.04 2.99 3.00 1r2bA1 LYS 123 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1r2bA1 PHE 124 H 0.19 0.49 -0.29 -0.55 8.34 8.18 1r2bA1 PHE 124 HA -0.00 0.01 0.41 -0.75 4.62 4.29 1r2bA1 PHE 124 HB2 -0.01 0.03 0.09 -0.04 3.15 3.21 1r2bA1 PHE 124 HB3 -0.01 0.16 0.21 -0.04 3.06 3.37 1r2bA1 PHE 124 HD2 -0.00 0.03 -0.09 -0.04 7.28 7.18 1r2bA1 PHE 124 HE2 0.00 -0.03 -0.06 -0.04 7.38 7.25 1r2bA1 PHE 124 HZ 0.00 -0.04 -0.06 -0.04 7.32 7.18 1r2bA1 ILE 125 H 0.15 0.65 -0.01 -0.55 8.25 8.49 1r2bA1 ILE 125 HA -0.00 -0.06 0.41 -0.75 4.18 3.78 1r2bA1 ILE 125 HB 0.03 0.18 0.21 -0.04 1.89 2.27 1r2bA1 ILE 125 HG12 0.13 0.30 0.06 -0.04 1.49 1.94 1r2bA1 ILE 125 HG13 0.05 -0.07 -0.01 -0.04 1.21 1.14 1r2bA1 ILE 125 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 1r2bA1 ILE 125 HD13 0.10 -0.04 -0.00 -0.04 0.88 0.90 1r2bA1 LYS 126 H -0.00 0.59 -0.16 -0.55 8.42 8.29 1r2bA1 LYS 126 HA -0.03 -0.03 0.33 -0.75 4.32 3.84 1r2bA1 LYS 126 HB2 -0.01 0.20 0.17 -0.04 1.87 2.19 1r2bA1 LYS 126 HB3 -0.02 -0.05 -0.02 -0.04 1.79 1.65 1r2bA1 LYS 126 HG2 -0.01 -0.06 0.04 -0.04 1.46 1.39 1r2bA1 LYS 126 HG3 0.00 0.16 0.00 -0.04 1.46 1.59 1r2bA1 LYS 126 HD2 -0.00 -0.06 -0.04 -0.04 1.69 1.55 1r2bA1 LYS 126 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1r2bA1 LYS 126 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 1r2bA1 LYS 126 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1r2bA1 ALA 127 H -0.11 0.29 -0.34 -0.55 8.40 7.69 1r2bA1 ALA 127 HA -0.07 0.14 0.83 -0.75 4.34 4.49 1r2bA1 ALA 127 HB3 -0.09 -0.03 0.08 -0.04 1.41 1.32 1r2bA1 SER 128 H -0.23 0.36 -0.19 -0.55 8.46 7.85 1r2bA1 SER 128 HA -0.28 -0.05 0.37 -0.75 4.49 3.78 1r2bA1 SER 128 HB2 -0.19 -0.15 0.08 -0.04 3.95 3.65 1r2bA1 SER 128 HB3 -0.46 0.04 0.14 -0.04 3.93 3.61 1r2bA1 GLU 129 H -0.11 0.07 0.09 -0.55 8.60 8.11 1r2bA1 GLU 129 HA -0.04 -0.03 0.21 -0.75 4.29 3.67 1r2bA1 GLU 129 HB2 -0.05 0.46 0.39 -0.04 2.09 2.85 1r2bA1 GLU 129 HB3 -0.03 -0.05 0.11 -0.04 1.99 1.98 1r2bA1 GLU 129 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.21 1r2bA1 GLU 129 HG3 -0.04 -0.11 -0.15 -0.04 2.34 2.00