============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 13 1.000 -8.552 -6.990 -14.038 -99.200 -91.000 PHE 27 1.000 -4.896 -6.397 -5.340 -99.200 -91.000 PHE 33 1.000 8.031 -2.588 -0.849 -99.200 -91.000 PHE 36 1.000 3.424 -5.435 4.550 -99.200 -91.000 TRP 49 1.040 -9.622 -3.258 0.541 -99.200 -91.000 TRP6 49 1.020 -7.588 -4.486 0.233 -99.200 -91.000 PHE 64 1.000 1.452 -13.030 0.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r6rA12 ASN 21 H -0.01 -0.18 0.15 -0.55 8.53 7.94 1r6rA12 ASN 21 HA -0.01 0.08 0.13 -0.75 4.76 4.21 1r6rA12 ASN 21 HB2 -0.01 0.03 0.06 -0.04 2.88 2.92 1r6rA12 ASN 21 HB3 -0.01 -0.12 0.01 -0.04 2.79 2.64 1r6rA12 ASN 21 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 1r6rA12 ASN 21 HD22 -0.01 0.05 0.02 -0.04 7.74 7.76 1r6rA12 ARG 22 H -0.01 0.14 0.10 -0.55 8.46 8.13 1r6rA12 ARG 22 HA -0.02 0.08 0.32 -0.75 4.34 3.96 1r6rA12 ARG 22 HB2 -0.02 0.27 -0.17 -0.04 1.90 1.94 1r6rA12 ARG 22 HB3 -0.03 0.05 0.20 -0.04 1.80 1.97 1r6rA12 ARG 22 HG2 -0.03 0.02 -0.01 -0.04 1.67 1.62 1r6rA12 ARG 22 HG3 -0.02 -0.05 -0.20 -0.04 1.67 1.37 1r6rA12 ARG 22 HD2 -0.03 0.07 -0.04 -0.04 3.22 3.18 1r6rA12 ARG 22 HD3 -0.02 0.03 -0.05 -0.04 3.22 3.13 1r6rA12 VAL 23 H -0.01 -0.14 -0.08 -0.55 8.24 7.45 1r6rA12 VAL 23 HA -0.02 -0.16 0.59 -0.75 4.13 3.79 1r6rA12 VAL 23 HB -0.01 0.32 -0.10 -0.04 2.12 2.29 1r6rA12 VAL 23 HG13 -0.01 -0.01 -0.26 -0.04 0.97 0.66 1r6rA12 VAL 23 HG23 -0.01 -0.00 0.00 -0.04 0.95 0.90 1r6rA12 SER 24 H -0.01 0.01 0.07 -0.55 8.46 7.98 1r6rA12 SER 24 HA -0.01 0.21 0.57 -0.75 4.49 4.51 1r6rA12 SER 24 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.97 1r6rA12 SER 24 HB3 -0.00 0.10 0.18 -0.04 3.93 4.17 1r6rA12 THR 25 H -0.01 -0.08 -0.55 -0.55 8.28 7.09 1r6rA12 THR 25 HA 0.01 0.29 0.77 -0.75 4.39 4.71 1r6rA12 THR 25 HB 0.00 -0.12 0.09 -0.04 4.32 4.25 1r6rA12 THR 25 HG23 0.02 0.04 -0.02 -0.04 1.22 1.22 1r6rA12 VAL 26 H -0.01 0.03 -0.01 -0.55 8.24 7.71 1r6rA12 VAL 26 HA 0.02 0.11 0.39 -0.75 4.13 3.89 1r6rA12 VAL 26 HB 0.00 -0.09 0.07 -0.04 2.12 2.06 1r6rA12 VAL 26 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.82 1r6rA12 VAL 26 HG23 -0.08 0.02 -0.07 -0.04 0.95 0.78 1r6rA12 GLN 27 H -0.02 0.04 -0.87 -0.55 8.47 7.08 1r6rA12 GLN 27 HA -0.04 0.08 0.27 -0.75 4.36 3.92 1r6rA12 GLN 27 HB2 -0.00 0.09 -0.09 -0.04 2.15 2.10 1r6rA12 GLN 27 HB3 -0.00 0.07 -0.05 -0.04 2.02 1.99 1r6rA12 GLN 27 HG2 -0.01 -0.21 -0.11 -0.04 2.40 2.02 1r6rA12 GLN 27 HG3 -0.01 0.07 0.03 -0.04 2.39 2.44 1r6rA12 GLN 27 HE21 -0.01 0.04 -0.03 -0.04 6.97 6.92 1r6rA12 GLN 27 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.66 1r6rA12 GLN 28 H 0.00 0.29 -0.34 -0.55 8.47 7.87 1r6rA12 GLN 28 HA 0.02 0.10 0.32 -0.75 4.36 4.04 1r6rA12 GLN 28 HB2 0.03 0.02 -0.00 -0.04 2.15 2.15 1r6rA12 GLN 28 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 1r6rA12 GLN 28 HG2 0.03 0.16 0.12 -0.04 2.40 2.66 1r6rA12 GLN 28 HG3 0.02 -0.20 0.02 -0.04 2.39 2.18 1r6rA12 GLN 28 HE21 0.07 -0.00 -0.08 -0.04 6.97 6.92 1r6rA12 GLN 28 HE22 0.04 0.05 -0.04 -0.04 7.69 7.70 1r6rA12 LEU 29 H -0.01 0.18 -0.16 -0.55 8.37 7.83 1r6rA12 LEU 29 HA 0.03 0.05 0.46 -0.75 4.35 4.14 1r6rA12 LEU 29 HB2 -0.11 -0.02 -0.01 -0.04 1.64 1.46 1r6rA12 LEU 29 HB3 0.04 -0.01 0.02 -0.04 1.64 1.65 1r6rA12 LEU 29 HG -0.11 0.22 0.14 -0.04 1.64 1.84 1r6rA12 LEU 29 HD13 -0.50 0.00 -0.26 -0.04 0.93 0.13 1r6rA12 LEU 29 HD23 -0.08 -0.03 0.00 -0.04 0.89 0.75 1r6rA12 THR 30 H -0.12 0.43 -0.29 -0.55 8.28 7.74 1r6rA12 THR 30 HA -0.72 0.02 0.32 -0.75 4.39 3.26 1r6rA12 THR 30 HB -0.08 0.08 0.13 -0.04 4.32 4.41 1r6rA12 THR 30 HG23 -0.09 0.00 -0.05 -0.04 1.22 1.03 1r6rA12 LYS 31 H 0.04 0.36 -0.52 -0.55 8.42 7.74 1r6rA12 LYS 31 HA 0.13 0.15 0.74 -0.75 4.32 4.60 1r6rA12 LYS 31 HB2 0.05 -0.03 0.06 -0.04 1.87 1.91 1r6rA12 LYS 31 HB3 0.04 -0.02 -0.00 -0.04 1.79 1.77 1r6rA12 LYS 31 HG2 0.03 0.12 0.19 -0.04 1.46 1.76 1r6rA12 LYS 31 HG3 0.05 0.06 -0.07 -0.04 1.46 1.46 1r6rA12 LYS 31 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.61 1r6rA12 LYS 31 HD3 0.02 -0.08 -0.04 -0.04 1.68 1.54 1r6rA12 LYS 31 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.90 1r6rA12 LYS 31 HE3 0.03 0.02 -0.13 -0.04 2.99 2.87 1r6rA12 ARG 32 H 0.11 0.20 -0.13 -0.55 8.46 8.09 1r6rA12 ARG 32 HA 0.07 0.16 0.68 -0.75 4.34 4.49 1r6rA12 ARG 32 HB2 0.07 0.03 0.20 -0.04 1.90 2.16 1r6rA12 ARG 32 HB3 0.07 -0.10 0.05 -0.04 1.80 1.78 1r6rA12 ARG 32 HG2 0.04 -0.02 0.02 -0.04 1.67 1.67 1r6rA12 ARG 32 HG3 0.05 0.03 -0.10 -0.04 1.67 1.60 1r6rA12 ARG 32 HD2 0.04 0.09 -0.07 -0.04 3.22 3.24 1r6rA12 ARG 32 HD3 0.05 -0.12 -0.10 -0.04 3.22 3.01 1r6rA12 PHE 33 H 0.43 0.56 -0.11 -0.55 8.34 8.66 1r6rA12 PHE 33 HA -0.02 -0.01 0.54 -0.75 4.62 4.37 1r6rA12 PHE 33 HB2 -0.05 -0.10 0.08 -0.04 3.15 3.04 1r6rA12 PHE 33 HB3 -0.06 0.16 0.08 -0.04 3.06 3.19 1r6rA12 PHE 33 HD2 -0.05 -0.04 -0.14 -0.04 7.28 7.01 1r6rA12 PHE 33 HE2 -0.03 0.10 0.01 -0.04 7.38 7.42 1r6rA12 PHE 33 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.23 1r6rA12 SER 34 H -0.00 0.20 -0.80 -0.55 8.46 7.31 1r6rA12 SER 34 HA -0.59 0.15 0.55 -0.75 4.49 3.84 1r6rA12 SER 34 HB2 -0.13 -0.01 0.14 -0.04 3.95 3.92 1r6rA12 SER 34 HB3 -0.09 0.06 0.00 -0.04 3.93 3.86 1r6rA12 LEU 35 H -0.12 0.02 -0.62 -0.55 8.37 7.10 1r6rA12 LEU 35 HA -0.07 0.24 0.83 -0.75 4.35 4.60 1r6rA12 LEU 35 HB2 -0.02 0.01 -0.01 -0.04 1.64 1.57 1r6rA12 LEU 35 HB3 -0.03 -0.01 0.09 -0.04 1.64 1.65 1r6rA12 LEU 35 HG -0.04 -0.11 -0.56 -0.04 1.64 0.89 1r6rA12 LEU 35 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1r6rA12 LEU 35 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 1r6rA12 GLY 36 H -0.12 0.21 -0.12 -0.55 8.43 7.86 1r6rA12 GLY 36 HA2 -0.05 0.12 0.33 -0.51 4.01 3.90 1r6rA12 GLY 36 HA3 -0.03 0.01 0.49 -0.51 4.01 3.97 1r6rA12 MET 37 H 0.00 0.12 0.15 -0.55 8.47 8.19 1r6rA12 MET 37 HA 0.04 -0.00 0.22 -0.75 4.52 4.02 1r6rA12 MET 37 HB2 0.06 -0.04 -0.43 -0.04 2.15 1.70 1r6rA12 MET 37 HB3 0.09 0.22 0.24 -0.04 2.03 2.53 1r6rA12 MET 37 HG2 0.08 -0.07 -0.01 -0.04 2.63 2.60 1r6rA12 MET 37 HG3 0.12 -0.02 -0.03 -0.04 2.56 2.59 1r6rA12 MET 37 HE3 0.16 0.03 -0.03 -0.04 2.10 2.22 1r6rA12 LEU 38 H -0.02 0.67 -0.58 -0.55 8.37 7.90 1r6rA12 LEU 38 HA 0.01 0.10 0.31 -0.75 4.35 4.02 1r6rA12 LEU 38 HB2 -0.02 0.05 0.03 -0.04 1.64 1.67 1r6rA12 LEU 38 HB3 -0.03 0.09 0.10 -0.04 1.64 1.75 1r6rA12 LEU 38 HG -0.03 -0.37 -0.15 -0.04 1.64 1.05 1r6rA12 LEU 38 HD13 -0.03 0.02 -0.13 -0.04 0.93 0.75 1r6rA12 LEU 38 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.73 1r6rA12 GLN 39 H -0.01 -0.24 -0.67 -0.55 8.47 7.01 1r6rA12 GLN 39 HA -0.00 0.26 0.79 -0.75 4.36 4.66 1r6rA12 GLN 39 HB2 -0.01 -0.11 -0.02 -0.04 2.15 1.97 1r6rA12 GLN 39 HB3 -0.01 0.04 -0.08 -0.04 2.02 1.93 1r6rA12 GLN 39 HG2 -0.01 0.03 0.02 -0.04 2.40 2.40 1r6rA12 GLN 39 HG3 -0.01 0.09 -0.08 -0.04 2.39 2.35 1r6rA12 GLN 39 HE21 -0.01 0.04 -0.07 -0.04 6.97 6.88 1r6rA12 GLN 39 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.61 1r6rA12 GLY 40 H 0.01 -0.24 -0.16 -0.55 8.43 7.49 1r6rA12 GLY 40 HA2 0.01 0.00 0.23 -0.51 4.01 3.75 1r6rA12 GLY 40 HA3 0.00 0.26 0.59 -0.51 4.01 4.36 1r6rA12 ARG 41 H 0.00 -0.05 0.06 -0.55 8.46 7.92 1r6rA12 ARG 41 HA 0.01 0.04 0.39 -0.75 4.34 4.02 1r6rA12 ARG 41 HB2 0.03 -0.16 0.05 -0.04 1.90 1.78 1r6rA12 ARG 41 HB3 0.03 0.23 -0.09 -0.04 1.80 1.93 1r6rA12 ARG 41 HG2 0.04 -0.13 0.11 -0.04 1.67 1.65 1r6rA12 ARG 41 HG3 0.02 0.18 0.01 -0.04 1.67 1.83 1r6rA12 ARG 41 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 1r6rA12 ARG 41 HD3 0.05 0.00 -0.05 -0.04 3.22 3.18 1r6rA12 GLY 42 H 0.02 -0.06 0.16 -0.55 8.43 8.01 1r6rA12 GLY 42 HA2 0.00 0.19 0.67 -0.51 4.01 4.37 1r6rA12 GLY 42 HA3 0.01 -0.01 0.34 -0.51 4.01 3.83 1r6rA12 PRO 43 HA -0.02 0.27 0.65 -0.51 4.44 4.83 1r6rA12 PRO 43 HB2 0.02 -0.19 0.08 -0.04 2.28 2.15 1r6rA12 PRO 43 HB3 0.00 0.16 0.10 -0.04 2.02 2.24 1r6rA12 PRO 43 HG2 0.04 -0.15 0.20 -0.04 2.03 2.09 1r6rA12 PRO 43 HG3 0.02 0.17 0.12 -0.04 2.03 2.30 1r6rA12 PRO 43 HD2 0.03 -0.06 0.29 -0.04 3.68 3.90 1r6rA12 PRO 43 HD3 0.02 0.24 0.22 -0.04 3.65 4.09 1r6rA12 LEU 44 H 0.05 0.11 0.17 -0.55 8.37 8.15 1r6rA12 LEU 44 HA 0.11 -0.04 0.31 -0.75 4.35 3.98 1r6rA12 LEU 44 HB2 0.05 0.08 -0.28 -0.04 1.64 1.45 1r6rA12 LEU 44 HB3 0.04 0.31 0.04 -0.04 1.64 1.99 1r6rA12 LEU 44 HG 0.16 -0.09 0.07 -0.04 1.64 1.75 1r6rA12 LEU 44 HD13 0.07 -0.00 -0.06 -0.04 0.93 0.90 1r6rA12 LEU 44 HD23 0.10 -0.00 -0.10 -0.04 0.89 0.85 1r6rA12 LYS 45 H 0.08 -0.03 -0.22 -0.55 8.42 7.69 1r6rA12 LYS 45 HA 0.18 0.24 0.84 -0.75 4.32 4.82 1r6rA12 LYS 45 HB2 0.14 0.01 -0.06 -0.04 1.87 1.92 1r6rA12 LYS 45 HB3 -0.03 0.09 0.02 -0.04 1.79 1.83 1r6rA12 LYS 45 HG2 -0.11 0.32 -0.27 -0.04 1.46 1.36 1r6rA12 LYS 45 HG3 -0.01 -0.31 -0.26 -0.04 1.46 0.84 1r6rA12 LYS 45 HD2 -0.10 0.04 0.02 -0.04 1.69 1.61 1r6rA12 LYS 45 HD3 -0.08 -0.02 -0.03 -0.04 1.68 1.51 1r6rA12 LYS 45 HE2 -0.94 -0.04 -0.02 -0.04 2.99 1.94 1r6rA12 LYS 45 HE3 -0.36 0.08 0.01 -0.04 2.99 2.68 1r6rA12 LEU 46 H 0.13 0.02 0.09 -0.55 8.37 8.05 1r6rA12 LEU 46 HA 0.11 0.13 0.34 -0.75 4.35 4.18 1r6rA12 LEU 46 HB2 0.11 -0.10 0.13 -0.04 1.64 1.75 1r6rA12 LEU 46 HB3 0.11 0.07 -0.06 -0.04 1.64 1.72 1r6rA12 LEU 46 HG 0.07 0.05 0.06 -0.04 1.64 1.78 1r6rA12 LEU 46 HD13 0.07 -0.00 0.05 -0.04 0.93 1.00 1r6rA12 LEU 46 HD23 0.05 0.03 -0.00 -0.04 0.89 0.93 1r6rA12 PHE 47 H 0.27 0.01 -0.60 -0.55 8.34 7.47 1r6rA12 PHE 47 HA 0.05 0.09 0.47 -0.75 4.62 4.48 1r6rA12 PHE 47 HB2 0.06 0.01 -0.03 -0.04 3.15 3.15 1r6rA12 PHE 47 HB3 0.08 -0.00 -0.05 -0.04 3.06 3.04 1r6rA12 PHE 47 HD2 0.06 -0.03 -0.01 -0.04 7.28 7.26 1r6rA12 PHE 47 HE2 0.09 -0.02 -0.06 -0.04 7.38 7.35 1r6rA12 PHE 47 HZ 0.38 0.10 -0.09 -0.04 7.32 7.67 1r6rA12 MET 48 H 0.07 0.07 -0.20 -0.55 8.47 7.86 1r6rA12 MET 48 HA -0.37 0.08 0.41 -0.75 4.52 3.88 1r6rA12 MET 48 HB2 0.10 0.03 0.21 -0.04 2.15 2.45 1r6rA12 MET 48 HB3 0.31 0.07 0.03 -0.04 2.03 2.39 1r6rA12 MET 48 HG2 0.16 0.05 0.01 -0.04 2.63 2.81 1r6rA12 MET 48 HG3 -0.04 -0.00 0.06 -0.04 2.56 2.54 1r6rA12 MET 48 HE3 -0.28 -0.05 -0.05 -0.04 2.10 1.68 1r6rA12 ALA 49 H 0.09 0.83 -0.02 -0.55 8.40 8.76 1r6rA12 ALA 49 HA -0.33 0.07 0.35 -0.75 4.34 3.69 1r6rA12 ALA 49 HB3 0.03 0.04 -0.00 -0.04 1.41 1.44 1r6rA12 LEU 50 H 0.01 0.34 -0.30 -0.55 8.37 7.87 1r6rA12 LEU 50 HA 0.01 0.04 0.38 -0.75 4.35 4.03 1r6rA12 LEU 50 HB2 0.06 0.22 0.21 -0.04 1.64 2.08 1r6rA12 LEU 50 HB3 0.08 -0.03 0.16 -0.04 1.64 1.81 1r6rA12 LEU 50 HG 0.06 -0.04 -0.10 -0.04 1.64 1.52 1r6rA12 LEU 50 HD13 0.02 0.01 0.04 -0.04 0.93 0.95 1r6rA12 LEU 50 HD23 0.07 -0.01 0.00 -0.04 0.89 0.90 1r6rA12 VAL 51 H -0.07 0.47 -0.13 -0.55 8.24 7.96 1r6rA12 VAL 51 HA -0.09 -0.04 0.35 -0.75 4.13 3.60 1r6rA12 VAL 51 HB -0.25 0.13 0.12 -0.04 2.12 2.08 1r6rA12 VAL 51 HG13 -0.22 -0.01 -0.06 -0.04 0.97 0.64 1r6rA12 VAL 51 HG23 0.09 -0.01 0.06 -0.04 0.95 1.05 1r6rA12 ALA 52 H -0.26 0.45 -0.45 -0.55 8.40 7.60 1r6rA12 ALA 52 HA -0.56 0.03 0.37 -0.75 4.34 3.42 1r6rA12 ALA 52 HB3 -0.59 -0.01 0.10 -0.04 1.41 0.88 1r6rA12 PHE 53 H -0.28 0.73 -0.02 -0.55 8.34 8.22 1r6rA12 PHE 53 HA -0.33 0.03 0.35 -0.75 4.62 3.91 1r6rA12 PHE 53 HB2 -0.17 0.02 0.15 -0.04 3.15 3.11 1r6rA12 PHE 53 HB3 -0.18 0.12 0.24 -0.04 3.06 3.21 1r6rA12 PHE 53 HD2 -0.03 0.00 0.01 -0.04 7.28 7.22 1r6rA12 PHE 53 HE2 -0.00 0.00 -0.03 -0.04 7.38 7.31 1r6rA12 PHE 53 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 1r6rA12 LEU 54 H -0.12 0.49 -0.16 -0.55 8.37 8.04 1r6rA12 LEU 54 HA -0.38 -0.01 0.43 -0.75 4.35 3.64 1r6rA12 LEU 54 HB2 -0.11 0.12 0.13 -0.04 1.64 1.74 1r6rA12 LEU 54 HB3 -0.13 -0.01 -0.06 -0.04 1.64 1.39 1r6rA12 LEU 54 HG -0.03 -0.06 0.00 -0.04 1.64 1.51 1r6rA12 LEU 54 HD13 -0.12 -0.01 0.05 -0.04 0.93 0.81 1r6rA12 LEU 54 HD23 0.09 0.05 0.02 -0.04 0.89 1.00 1r6rA12 ARG 55 H -0.32 0.48 -0.40 -0.55 8.46 7.66 1r6rA12 ARG 55 HA -0.11 -0.09 0.51 -0.75 4.34 3.89 1r6rA12 ARG 55 HB2 -0.21 0.05 0.13 -0.04 1.90 1.83 1r6rA12 ARG 55 HB3 -0.30 0.06 0.18 -0.04 1.80 1.71 1r6rA12 ARG 55 HG2 -0.03 -0.01 0.17 -0.04 1.67 1.76 1r6rA12 ARG 55 HG3 -0.10 -0.06 0.03 -0.04 1.67 1.50 1r6rA12 ARG 55 HD2 0.15 -0.07 -0.02 -0.04 3.22 3.24 1r6rA12 ARG 55 HD3 0.37 0.08 -0.13 -0.04 3.22 3.50 1r6rA12 PHE 56 H -0.19 0.39 -0.60 -0.55 8.34 7.40 1r6rA12 PHE 56 HA -0.08 0.11 0.75 -0.75 4.62 4.64 1r6rA12 PHE 56 HB2 -0.14 0.15 0.19 -0.04 3.15 3.31 1r6rA12 PHE 56 HB3 -0.07 -0.07 0.04 -0.04 3.06 2.92 1r6rA12 PHE 56 HD2 -0.02 0.05 -0.39 -0.04 7.28 6.88 1r6rA12 PHE 56 HE2 -0.07 -0.04 -0.09 -0.04 7.38 7.14 1r6rA12 PHE 56 HZ -0.10 -0.05 -0.07 -0.04 7.32 7.05 1r6rA12 LEU 57 H -0.16 0.20 0.05 -0.55 8.37 7.91 1r6rA12 LEU 57 HA -0.07 0.18 0.83 -0.75 4.35 4.54 1r6rA12 LEU 57 HB2 -0.26 -0.07 0.14 -0.04 1.64 1.41 1r6rA12 LEU 57 HB3 -0.15 -0.02 0.06 -0.04 1.64 1.48 1r6rA12 LEU 57 HG -0.56 0.30 0.09 -0.04 1.64 1.43 1r6rA12 LEU 57 HD13 -0.60 -0.03 -0.03 -0.04 0.93 0.23 1r6rA12 LEU 57 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.64 1r6rA12 THR 58 H -0.13 0.21 0.26 -0.55 8.28 8.07 1r6rA12 THR 58 HA -0.06 0.19 0.73 -0.75 4.39 4.50 1r6rA12 THR 58 HB -0.09 -0.05 0.01 -0.04 4.32 4.14 1r6rA12 THR 58 HG23 -0.05 -0.01 -0.02 -0.04 1.22 1.09 1r6rA12 ILE 59 H -0.10 0.40 0.32 -0.55 8.25 8.32 1r6rA12 ILE 59 HA -0.11 -0.07 0.19 -0.75 4.18 3.45 1r6rA12 ILE 59 HB -0.06 0.19 -0.11 -0.04 1.89 1.88 1r6rA12 ILE 59 HG12 -0.02 -0.02 -0.02 -0.04 1.49 1.39 1r6rA12 ILE 59 HG13 -0.03 0.00 0.08 -0.04 1.21 1.22 1r6rA12 ILE 59 HG23 -0.09 -0.03 0.09 -0.04 0.93 0.87 1r6rA12 ILE 59 HD13 -0.03 0.00 -0.55 -0.04 0.88 0.27 1r6rA12 PRO 60 HA -0.07 0.24 0.63 -0.51 4.44 4.74 1r6rA12 PRO 60 HB2 -0.05 -0.12 0.13 -0.04 2.28 2.20 1r6rA12 PRO 60 HB3 -0.06 0.10 -0.04 -0.04 2.02 1.98 1r6rA12 PRO 60 HG2 -0.08 -0.07 0.04 -0.04 2.03 1.88 1r6rA12 PRO 60 HG3 -0.08 0.05 -0.07 -0.04 2.03 1.89 1r6rA12 PRO 60 HD2 -0.12 -0.03 -0.18 -0.04 3.68 3.31 1r6rA12 PRO 60 HD3 -0.12 0.14 0.02 -0.04 3.65 3.66 1r6rA12 PRO 61 HA -0.10 -0.06 0.39 -0.51 4.44 4.15 1r6rA12 PRO 61 HB2 -0.18 0.02 -0.07 -0.04 2.28 2.01 1r6rA12 PRO 61 HB3 -0.23 0.02 0.00 -0.04 2.02 1.76 1r6rA12 PRO 61 HG2 -0.14 0.02 0.06 -0.04 2.03 1.92 1r6rA12 PRO 61 HG3 -0.21 0.07 -0.01 -0.04 2.03 1.83 1r6rA12 PRO 61 HD2 -0.10 0.24 0.14 -0.04 3.68 3.92 1r6rA12 PRO 61 HD3 -0.13 0.06 -0.56 -0.04 3.65 2.98 1r6rA12 THR 62 H -0.04 0.03 0.15 -0.55 8.28 7.88 1r6rA12 THR 62 HA -0.03 0.10 0.20 -0.75 4.39 3.90 1r6rA12 THR 62 HB -0.01 0.08 0.12 -0.04 4.32 4.47 1r6rA12 THR 62 HG23 -0.01 -0.13 -0.06 -0.04 1.22 0.98 1r6rA12 ALA 63 H -0.02 0.70 0.21 -0.55 8.40 8.74 1r6rA12 ALA 63 HA -0.02 0.14 0.44 -0.75 4.34 4.15 1r6rA12 ALA 63 HB3 -0.01 0.02 0.23 -0.04 1.41 1.60 1r6rA12 GLY 64 H -0.02 0.04 -0.11 -0.55 8.43 7.80 1r6rA12 GLY 64 HA2 -0.01 0.13 0.36 -0.51 4.01 3.97 1r6rA12 GLY 64 HA3 -0.04 0.03 0.24 -0.51 4.01 3.73 1r6rA12 ILE 65 H 0.01 0.03 -0.38 -0.55 8.25 7.36 1r6rA12 ILE 65 HA 0.24 -0.00 0.26 -0.75 4.18 3.92 1r6rA12 ILE 65 HB -0.07 0.29 -0.11 -0.04 1.89 1.97 1r6rA12 ILE 65 HG12 0.02 -0.15 0.00 -0.04 1.49 1.32 1r6rA12 ILE 65 HG13 0.01 -0.03 0.05 -0.04 1.21 1.20 1r6rA12 ILE 65 HG23 -0.12 0.01 -0.02 -0.04 0.93 0.76 1r6rA12 ILE 65 HD13 0.23 -0.00 -0.03 -0.04 0.88 1.04 1r6rA12 LEU 66 H -0.00 0.32 -0.61 -0.55 8.37 7.53 1r6rA12 LEU 66 HA -0.01 0.09 0.56 -0.75 4.35 4.24 1r6rA12 LEU 66 HB2 -0.01 0.17 0.20 -0.04 1.64 1.95 1r6rA12 LEU 66 HB3 0.00 0.00 0.00 -0.04 1.64 1.60 1r6rA12 LEU 66 HG -0.07 0.03 -0.00 -0.04 1.64 1.55 1r6rA12 LEU 66 HD13 -0.19 0.00 -0.02 -0.04 0.93 0.68 1r6rA12 LEU 66 HD23 -0.15 0.05 -0.16 -0.04 0.89 0.59 1r6rA12 LYS 67 H 0.04 0.46 0.14 -0.55 8.42 8.50 1r6rA12 LYS 67 HA 0.06 0.06 0.36 -0.75 4.32 4.04 1r6rA12 LYS 67 HB2 0.02 -0.04 0.14 -0.04 1.87 1.95 1r6rA12 LYS 67 HB3 0.02 0.01 -0.00 -0.04 1.79 1.78 1r6rA12 LYS 67 HG2 0.02 0.00 0.07 -0.04 1.46 1.51 1r6rA12 LYS 67 HG3 0.01 -0.04 -0.00 -0.04 1.46 1.38 1r6rA12 LYS 67 HD2 0.03 0.03 0.04 -0.04 1.69 1.75 1r6rA12 LYS 67 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 1r6rA12 LYS 67 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1r6rA12 LYS 67 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.93 1r6rA12 ARG 68 H 0.10 0.64 -0.38 -0.55 8.46 8.26 1r6rA12 ARG 68 HA 0.04 0.13 0.44 -0.75 4.34 4.19 1r6rA12 ARG 68 HB2 -0.10 -0.05 -0.06 -0.04 1.90 1.64 1r6rA12 ARG 68 HB3 -0.03 0.04 -0.05 -0.04 1.80 1.72 1r6rA12 ARG 68 HG2 0.30 0.16 -0.05 -0.04 1.67 2.04 1r6rA12 ARG 68 HG3 0.28 -0.07 -0.40 -0.04 1.67 1.44 1r6rA12 ARG 68 HD2 -0.09 -0.10 -0.41 -0.04 3.22 2.58 1r6rA12 ARG 68 HD3 0.27 -0.05 -0.12 -0.04 3.22 3.27 1r6rA12 TRP 69 H 0.39 0.26 -0.41 -0.55 7.97 7.66 1r6rA12 TRP 69 HA 0.11 -0.10 0.36 -0.75 4.62 4.23 1r6rA12 TRP 69 HB2 0.06 0.31 0.42 -0.04 3.23 3.98 1r6rA12 TRP 69 HB3 0.04 0.05 0.05 -0.04 3.23 3.33 1r6rA12 TRP 69 HD1 0.03 0.02 -0.04 -0.04 7.22 7.18 1r6rA12 TRP 69 HE1 0.02 -0.00 -0.00 -0.04 10.20 10.17 1r6rA12 TRP 69 HE3 0.20 0.03 0.04 -0.04 7.59 7.82 1r6rA12 TRP 69 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.41 1r6rA12 TRP 69 HZ3 -0.23 -0.08 -0.03 -0.04 7.13 6.75 1r6rA12 TRP 69 HH2 -0.09 -0.01 -0.02 -0.04 7.19 7.03 1r6rA12 GLY 70 H 0.19 0.29 -0.66 -0.55 8.43 7.71 1r6rA12 GLY 70 HA2 -0.01 0.12 0.80 -0.51 4.01 4.42 1r6rA12 GLY 70 HA3 0.07 0.01 0.30 -0.51 4.01 3.89 1r6rA12 THR 71 H 0.01 0.24 -0.32 -0.55 8.28 7.67 1r6rA12 THR 71 HA 0.01 0.07 0.43 -0.75 4.39 4.15 1r6rA12 THR 71 HB 0.03 0.19 -0.18 -0.04 4.32 4.32 1r6rA12 THR 71 HG23 0.04 -0.04 -0.06 -0.04 1.22 1.12 1r6rA12 ILE 72 H -0.02 0.03 -0.01 -0.55 8.25 7.70 1r6rA12 ILE 72 HA 0.03 0.25 0.83 -0.75 4.18 4.52 1r6rA12 ILE 72 HB 0.04 -0.14 0.18 -0.04 1.89 1.93 1r6rA12 ILE 72 HG12 -0.10 0.26 0.07 -0.04 1.49 1.68 1r6rA12 ILE 72 HG13 -0.07 0.03 0.00 -0.04 1.21 1.13 1r6rA12 ILE 72 HG23 0.03 0.03 -0.19 -0.04 0.93 0.76 1r6rA12 ILE 72 HD13 -0.06 -0.04 0.11 -0.04 0.88 0.85 1r6rA12 LYS 73 H -0.00 -0.05 0.18 -0.55 8.42 7.99 1r6rA12 LYS 73 HA -0.01 0.36 0.90 -0.75 4.32 4.82 1r6rA12 LYS 73 HB2 0.01 0.19 -0.06 -0.04 1.87 1.97 1r6rA12 LYS 73 HB3 0.01 -0.21 0.09 -0.04 1.79 1.64 1r6rA12 LYS 73 HG2 0.00 -0.13 -0.04 -0.04 1.46 1.25 1r6rA12 LYS 73 HG3 -0.01 -0.09 0.06 -0.04 1.46 1.38 1r6rA12 LYS 73 HD2 0.01 0.11 -0.12 -0.04 1.69 1.65 1r6rA12 LYS 73 HD3 -0.00 0.07 -0.10 -0.04 1.68 1.61 1r6rA12 LYS 73 HE2 -0.01 -0.09 0.10 -0.04 2.99 2.95 1r6rA12 LYS 73 HE3 -0.00 0.09 0.11 -0.04 2.99 3.15 1r6rA12 LYS 74 H -0.05 -0.02 0.16 -0.55 8.42 7.95 1r6rA12 LYS 74 HA -0.13 0.03 0.43 -0.75 4.32 3.90 1r6rA12 LYS 74 HB2 -0.05 0.23 0.31 -0.04 1.87 2.31 1r6rA12 LYS 74 HB3 -0.09 0.03 0.07 -0.04 1.79 1.75 1r6rA12 LYS 74 HG2 -0.06 0.02 -0.87 -0.04 1.46 0.50 1r6rA12 LYS 74 HG3 -0.08 0.09 -0.14 -0.04 1.46 1.29 1r6rA12 LYS 74 HD2 -0.16 -0.23 0.03 -0.04 1.69 1.28 1r6rA12 LYS 74 HD3 -0.15 0.07 -0.09 -0.04 1.68 1.47 1r6rA12 LYS 74 HE2 -0.17 0.04 0.01 -0.04 2.99 2.83 1r6rA12 LYS 74 HE3 -0.30 -0.11 0.08 -0.04 2.99 2.62 1r6rA12 SER 75 H -0.03 0.83 -0.39 -0.55 8.46 8.33 1r6rA12 SER 75 HA -0.02 0.10 0.40 -0.75 4.49 4.20 1r6rA12 SER 75 HB2 -0.01 0.05 0.06 -0.04 3.95 4.00 1r6rA12 SER 75 HB3 -0.02 0.13 0.15 -0.04 3.93 4.15 1r6rA12 LYS 76 H -0.01 0.05 -0.27 -0.55 8.42 7.64 1r6rA12 LYS 76 HA -0.01 0.19 0.45 -0.75 4.32 4.19 1r6rA12 LYS 76 HB2 0.01 0.04 0.05 -0.04 1.87 1.93 1r6rA12 LYS 76 HB3 0.03 -0.08 0.00 -0.04 1.79 1.70 1r6rA12 LYS 76 HG2 0.03 -0.00 -0.04 -0.04 1.46 1.40 1r6rA12 LYS 76 HG3 0.01 0.05 -0.04 -0.04 1.46 1.44 1r6rA12 LYS 76 HD2 -0.00 -0.06 -0.04 -0.04 1.69 1.55 1r6rA12 LYS 76 HD3 0.00 0.09 0.00 -0.04 1.68 1.73 1r6rA12 LYS 76 HE2 -0.02 -0.10 0.06 -0.04 2.99 2.89 1r6rA12 LYS 76 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1r6rA12 ALA 77 H -0.01 -0.09 -0.25 -0.55 8.40 7.50 1r6rA12 ALA 77 HA 0.02 0.11 0.45 -0.75 4.34 4.16 1r6rA12 ALA 77 HB3 -0.09 0.00 0.14 -0.04 1.41 1.42 1r6rA12 ILE 78 H -0.05 0.73 0.01 -0.55 8.25 8.39 1r6rA12 ILE 78 HA -0.00 0.01 0.41 -0.75 4.18 3.84 1r6rA12 ILE 78 HB -0.03 0.10 0.16 -0.04 1.89 2.09 1r6rA12 ILE 78 HG12 -0.04 -0.00 0.05 -0.04 1.49 1.45 1r6rA12 ILE 78 HG13 -0.08 -0.15 0.15 -0.04 1.21 1.09 1r6rA12 ILE 78 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1r6rA12 ILE 78 HD13 -0.05 -0.07 -0.07 -0.04 0.88 0.65 1r6rA12 ASN 79 H -0.02 0.42 -0.31 -0.55 8.53 8.08 1r6rA12 ASN 79 HA -0.02 0.01 0.43 -0.75 4.76 4.42 1r6rA12 ASN 79 HB2 -0.02 0.18 0.29 -0.04 2.88 3.29 1r6rA12 ASN 79 HB3 -0.03 -0.03 0.03 -0.04 2.79 2.71 1r6rA12 ASN 79 HD21 -0.02 0.24 0.03 -0.04 7.03 7.25 1r6rA12 ASN 79 HD22 -0.01 -0.07 0.03 -0.04 7.74 7.64 1r6rA12 VAL 80 H -0.02 0.53 -0.27 -0.55 8.24 7.93 1r6rA12 VAL 80 HA -0.20 0.00 0.43 -0.75 4.13 3.61 1r6rA12 VAL 80 HB 0.01 0.16 0.41 -0.04 2.12 2.66 1r6rA12 VAL 80 HG13 0.12 -0.05 -0.04 -0.04 0.97 0.96 1r6rA12 VAL 80 HG23 -0.05 -0.07 -0.07 -0.04 0.95 0.72 1r6rA12 LEU 81 H 0.07 0.70 -0.01 -0.55 8.37 8.58 1r6rA12 LEU 81 HA 0.44 -0.03 0.39 -0.75 4.35 4.40 1r6rA12 LEU 81 HB2 0.09 0.14 0.22 -0.04 1.64 2.05 1r6rA12 LEU 81 HB3 0.11 0.02 0.01 -0.04 1.64 1.73 1r6rA12 LEU 81 HG 0.22 -0.04 0.06 -0.04 1.64 1.84 1r6rA12 LEU 81 HD13 0.12 -0.00 0.01 -0.04 0.93 1.02 1r6rA12 LEU 81 HD23 0.12 0.01 -0.00 -0.04 0.89 0.97 1r6rA12 ARG 82 H 0.03 0.51 -0.32 -0.55 8.46 8.13 1r6rA12 ARG 82 HA 0.05 0.01 0.47 -0.75 4.34 4.12 1r6rA12 ARG 82 HB2 0.01 0.16 0.19 -0.04 1.90 2.22 1r6rA12 ARG 82 HB3 -0.01 0.08 0.13 -0.04 1.80 1.97 1r6rA12 ARG 82 HG2 0.00 -0.01 0.02 -0.04 1.67 1.65 1r6rA12 ARG 82 HG3 0.01 -0.05 0.06 -0.04 1.67 1.65 1r6rA12 ARG 82 HD2 0.02 -0.02 0.03 -0.04 3.22 3.21 1r6rA12 ARG 82 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 1r6rA12 GLY 83 H -0.06 0.70 -0.04 -0.55 8.43 8.48 1r6rA12 GLY 83 HA2 -0.05 -0.01 0.44 -0.51 4.01 3.89 1r6rA12 GLY 83 HA3 -0.16 0.06 0.37 -0.51 4.01 3.77 1r6rA12 PHE 84 H -0.03 0.60 -0.27 -0.55 8.34 8.10 1r6rA12 PHE 84 HA 0.03 -0.02 0.42 -0.75 4.62 4.30 1r6rA12 PHE 84 HB2 0.05 0.23 0.22 -0.04 3.15 3.60 1r6rA12 PHE 84 HB3 0.07 -0.03 0.01 -0.04 3.06 3.06 1r6rA12 PHE 84 HD2 0.04 -0.01 -0.10 -0.04 7.28 7.17 1r6rA12 PHE 84 HE2 0.02 -0.06 -0.06 -0.04 7.38 7.24 1r6rA12 PHE 84 HZ 0.02 -0.12 -0.04 -0.04 7.32 7.13 1r6rA12 ARG 85 H 0.15 0.45 -0.26 -0.55 8.46 8.25 1r6rA12 ARG 85 HA 0.08 0.00 0.42 -0.75 4.34 4.09 1r6rA12 ARG 85 HB2 0.08 0.07 0.23 -0.04 1.90 2.24 1r6rA12 ARG 85 HB3 0.05 0.16 0.20 -0.04 1.80 2.17 1r6rA12 ARG 85 HG2 0.04 -0.04 0.10 -0.04 1.67 1.73 1r6rA12 ARG 85 HG3 0.04 -0.01 0.05 -0.04 1.67 1.70 1r6rA12 ARG 85 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.17 1r6rA12 ARG 85 HD3 0.03 0.04 -0.32 -0.04 3.22 2.93 1r6rA12 LYS 86 H 0.05 0.47 -0.20 -0.55 8.42 8.18 1r6rA12 LYS 86 HA 0.03 0.04 0.51 -0.75 4.32 4.14 1r6rA12 LYS 86 HB2 0.01 0.09 0.17 -0.04 1.87 2.10 1r6rA12 LYS 86 HB3 0.01 0.04 0.03 -0.04 1.79 1.83 1r6rA12 LYS 86 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 1r6rA12 LYS 86 HG3 0.01 -0.03 0.07 -0.04 1.46 1.47 1r6rA12 LYS 86 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1r6rA12 LYS 86 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1r6rA12 LYS 86 HE2 0.02 -0.04 0.07 -0.04 2.99 3.00 1r6rA12 LYS 86 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 1r6rA12 GLU 87 H 0.07 0.47 -0.21 -0.55 8.60 8.39 1r6rA12 GLU 87 HA 0.05 0.02 0.45 -0.75 4.29 4.05 1r6rA12 GLU 87 HB2 0.20 0.08 0.29 -0.04 2.09 2.61 1r6rA12 GLU 87 HB3 0.15 -0.07 0.03 -0.04 1.99 2.07 1r6rA12 GLU 87 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1r6rA12 GLU 87 HG3 -0.02 0.05 -0.12 -0.04 2.34 2.21 1r6rA12 ILE 88 H 0.10 0.67 -0.16 -0.55 8.25 8.31 1r6rA12 ILE 88 HA 0.05 0.02 0.49 -0.75 4.18 3.99 1r6rA12 ILE 88 HB 0.08 0.22 0.17 -0.04 1.89 2.32 1r6rA12 ILE 88 HG12 0.01 -0.00 0.00 -0.04 1.49 1.45 1r6rA12 ILE 88 HG13 0.03 -0.05 0.07 -0.04 1.21 1.23 1r6rA12 ILE 88 HG23 0.03 0.07 -0.05 -0.04 0.93 0.93 1r6rA12 ILE 88 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.83 1r6rA12 GLY 89 H 0.04 0.48 -0.16 -0.55 8.43 8.25 1r6rA12 GLY 89 HA2 0.02 0.01 0.39 -0.51 4.01 3.92 1r6rA12 GLY 89 HA3 0.02 0.08 0.33 -0.51 4.01 3.94 1r6rA12 ARG 90 H 0.03 0.36 -0.55 -0.55 8.46 7.75 1r6rA12 ARG 90 HA 0.02 0.02 0.44 -0.75 4.34 4.06 1r6rA12 ARG 90 HB2 0.03 0.18 0.22 -0.04 1.90 2.30 1r6rA12 ARG 90 HB3 0.02 -0.05 -0.00 -0.04 1.80 1.73 1r6rA12 ARG 90 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 1r6rA12 ARG 90 HG3 0.02 0.10 0.05 -0.04 1.67 1.79 1r6rA12 ARG 90 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.13 1r6rA12 ARG 90 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1r6rA12 MET 91 H 0.03 0.41 -0.21 -0.55 8.47 8.16 1r6rA12 MET 91 HA 0.02 -0.00 0.38 -0.75 4.52 4.17 1r6rA12 MET 91 HB2 0.04 0.10 0.28 -0.04 2.15 2.52 1r6rA12 MET 91 HB3 0.02 0.03 0.07 -0.04 2.03 2.11 1r6rA12 MET 91 HG2 0.02 -0.03 0.06 -0.04 2.63 2.63 1r6rA12 MET 91 HG3 0.03 -0.02 0.06 -0.04 2.56 2.59 1r6rA12 MET 91 HE3 0.05 0.01 -0.02 -0.04 2.10 2.10 1r6rA12 LEU 92 H 0.02 0.45 -0.38 -0.55 8.37 7.90 1r6rA12 LEU 92 HA 0.01 0.01 0.39 -0.75 4.35 4.01 1r6rA12 LEU 92 HB2 0.01 0.28 0.18 -0.04 1.64 2.07 1r6rA12 LEU 92 HB3 0.01 -0.03 0.02 -0.04 1.64 1.59 1r6rA12 LEU 92 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 1r6rA12 LEU 92 HD13 0.01 0.01 -0.09 -0.04 0.93 0.82 1r6rA12 LEU 92 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1r6rA12 ASN 93 H 0.01 0.40 -0.20 -0.55 8.53 8.20 1r6rA12 ASN 93 HA 0.01 -0.03 0.32 -0.75 4.76 4.30 1r6rA12 ASN 93 HB2 0.01 0.03 0.22 -0.04 2.88 3.10 1r6rA12 ASN 93 HB3 0.01 0.15 0.11 -0.04 2.79 3.02 1r6rA12 ASN 93 HD21 0.01 -0.03 0.02 -0.04 7.03 6.98 1r6rA12 ASN 93 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1r6rA12 ILE 94 H 0.01 0.29 -0.87 -0.55 8.25 7.14 1r6rA12 ILE 94 HA 0.01 0.04 0.58 -0.75 4.18 4.06 1r6rA12 ILE 94 HB 0.01 0.12 0.12 -0.04 1.89 2.10 1r6rA12 ILE 94 HG12 0.01 -0.07 -0.06 -0.04 1.49 1.34 1r6rA12 ILE 94 HG13 0.02 0.17 0.25 -0.04 1.21 1.60 1r6rA12 ILE 94 HG23 0.01 -0.03 0.03 -0.04 0.93 0.90 1r6rA12 ILE 94 HD13 0.02 -0.04 -0.04 -0.04 0.88 0.78 1r6rA12 LEU 95 H 0.01 0.43 0.12 -0.55 8.37 8.38 1r6rA12 LEU 95 HA 0.01 0.11 0.70 -0.75 4.35 4.41 1r6rA12 LEU 95 HB2 0.00 -0.04 0.18 -0.04 1.64 1.74 1r6rA12 LEU 95 HB3 0.01 -0.02 0.07 -0.04 1.64 1.65 1r6rA12 LEU 95 HG 0.01 0.17 0.20 -0.04 1.64 1.98 1r6rA12 LEU 95 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1r6rA12 LEU 95 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 1r6rA12 ASN 96 H 0.01 0.25 -0.52 -0.55 8.53 7.72 1r6rA12 ASN 96 HA 0.00 0.16 0.84 -0.75 4.76 5.00 1r6rA12 ASN 96 HB2 0.01 0.24 -0.07 -0.04 2.88 3.01 1r6rA12 ASN 96 HB3 0.00 -0.06 0.01 -0.04 2.79 2.70 1r6rA12 ASN 96 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 1r6rA12 ASN 96 HD22 0.00 -0.02 0.07 -0.04 7.74 7.75 1r6rA12 ARG 97 H 0.00 0.23 -0.19 -0.55 8.46 7.96 1r6rA12 ARG 97 HA 0.00 0.12 0.68 -0.75 4.34 4.39 1r6rA12 ARG 97 HB2 0.00 0.30 0.19 -0.04 1.90 2.35 1r6rA12 ARG 97 HB3 0.00 -0.00 0.15 -0.04 1.80 1.91 1r6rA12 ARG 97 HG2 0.00 -0.05 0.15 -0.04 1.67 1.73 1r6rA12 ARG 97 HG3 0.00 -0.00 0.07 -0.04 1.67 1.70 1r6rA12 ARG 97 HD2 0.00 -0.03 0.05 -0.04 3.22 3.21 1r6rA12 ARG 97 HD3 0.00 0.05 0.08 -0.04 3.22 3.31 1r6rA12 ARG 98 H 0.00 0.18 -0.74 -0.55 8.46 7.35 1r6rA12 ARG 98 HA 0.00 0.16 0.55 -0.75 4.34 4.30 1r6rA12 ARG 98 HB2 0.00 -0.05 0.06 -0.04 1.90 1.87 1r6rA12 ARG 98 HB3 0.00 0.06 -0.05 -0.04 1.80 1.77 1r6rA12 ARG 98 HG2 0.00 0.10 -0.26 -0.04 1.67 1.47 1r6rA12 ARG 98 HG3 0.00 -0.00 -0.48 -0.04 1.67 1.15 1r6rA12 ARG 98 HD2 0.00 -0.08 -0.07 -0.04 3.22 3.03 1r6rA12 ARG 98 HD3 0.00 0.09 -0.05 -0.04 3.22 3.22 1r6rA12 ARG 99 H 0.00 0.15 -0.49 -0.55 8.46 7.57 1r6rA12 ARG 99 HA 0.00 0.03 0.30 -0.75 4.34 3.92 1r6rA12 ARG 99 HB2 0.00 0.02 -0.61 -0.04 1.90 1.27 1r6rA12 ARG 99 HB3 0.00 -0.05 0.21 -0.04 1.80 1.92 1r6rA12 ARG 99 HG2 0.00 -0.00 0.01 -0.04 1.67 1.64 1r6rA12 ARG 99 HG3 0.00 -0.00 -0.05 -0.04 1.67 1.58 1r6rA12 ARG 99 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 1r6rA12 ARG 99 HD3 0.00 -0.00 -0.07 -0.04 3.22 3.11 1r6rA12 ARG 100 H 0.00 0.57 0.25 -0.55 8.46 8.73 1r6rA12 ARG 100 HA 0.00 0.21 0.67 -0.75 4.34 4.46 1r6rA12 ARG 100 HB2 0.00 -0.01 0.05 -0.04 1.90 1.90 1r6rA12 ARG 100 HB3 0.00 -0.01 -0.09 -0.04 1.80 1.67 1r6rA12 ARG 100 HG2 0.00 -0.02 0.06 -0.04 1.67 1.67 1r6rA12 ARG 100 HG3 0.00 0.11 0.14 -0.04 1.67 1.88 1r6rA12 ARG 100 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 1r6rA12 ARG 100 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20