============================================================================= 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 -8.993 -7.226 -12.649 -99.200 -91.000 PHE 27 1.000 -4.869 -6.312 -5.361 -99.200 -91.000 PHE 33 1.000 7.894 -2.712 -1.045 -99.200 -91.000 PHE 36 1.000 3.283 -5.678 4.475 -99.200 -91.000 TRP 49 1.040 -9.749 -3.580 0.793 -99.200 -91.000 TRP6 49 1.020 -7.612 -4.615 0.476 -99.200 -91.000 PHE 64 1.000 1.437 -12.899 0.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r6rA2 ASN 21 H -0.01 -0.16 0.15 -0.55 8.53 7.97 1r6rA2 ASN 21 HA -0.01 0.10 0.15 -0.75 4.76 4.25 1r6rA2 ASN 21 HB2 -0.00 0.05 0.08 -0.04 2.88 2.97 1r6rA2 ASN 21 HB3 -0.00 -0.13 0.09 -0.04 2.79 2.70 1r6rA2 ASN 21 HD21 -0.00 -0.00 0.03 -0.04 7.03 7.02 1r6rA2 ASN 21 HD22 -0.00 0.05 0.02 -0.04 7.74 7.77 1r6rA2 ARG 22 H -0.01 0.17 0.11 -0.55 8.46 8.18 1r6rA2 ARG 22 HA -0.02 0.08 0.35 -0.75 4.34 4.00 1r6rA2 ARG 22 HB2 -0.01 0.26 -0.09 -0.04 1.90 2.02 1r6rA2 ARG 22 HB3 -0.02 0.03 0.21 -0.04 1.80 1.98 1r6rA2 ARG 22 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.59 1r6rA2 ARG 22 HG3 -0.01 0.03 -0.23 -0.04 1.67 1.41 1r6rA2 ARG 22 HD2 -0.03 0.03 -0.00 -0.04 3.22 3.18 1r6rA2 ARG 22 HD3 -0.02 0.05 -0.02 -0.04 3.22 3.18 1r6rA2 VAL 23 H -0.01 -0.20 -0.36 -0.55 8.24 7.12 1r6rA2 VAL 23 HA -0.01 -0.14 0.58 -0.75 4.13 3.81 1r6rA2 VAL 23 HB -0.01 0.27 -0.17 -0.04 2.12 2.17 1r6rA2 VAL 23 HG13 -0.00 -0.04 -0.12 -0.04 0.97 0.77 1r6rA2 VAL 23 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.92 1r6rA2 SER 24 H -0.00 0.00 0.03 -0.55 8.46 7.95 1r6rA2 SER 24 HA 0.00 0.20 0.54 -0.75 4.49 4.48 1r6rA2 SER 24 HB2 0.00 0.10 0.17 -0.04 3.95 4.18 1r6rA2 SER 24 HB3 0.00 0.08 0.09 -0.04 3.93 4.07 1r6rA2 THR 25 H 0.00 -0.08 -0.58 -0.55 8.28 7.07 1r6rA2 THR 25 HA 0.01 0.29 0.77 -0.75 4.39 4.71 1r6rA2 THR 25 HB 0.00 -0.10 0.07 -0.04 4.32 4.24 1r6rA2 THR 25 HG23 0.01 0.04 -0.02 -0.04 1.22 1.21 1r6rA2 VAL 26 H 0.01 0.04 -0.04 -0.55 8.24 7.70 1r6rA2 VAL 26 HA 0.03 0.12 0.41 -0.75 4.13 3.93 1r6rA2 VAL 26 HB 0.02 -0.07 0.06 -0.04 2.12 2.09 1r6rA2 VAL 26 HG13 -0.01 0.00 -0.04 -0.04 0.97 0.88 1r6rA2 VAL 26 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.80 1r6rA2 GLN 27 H 0.00 0.05 -0.81 -0.55 8.47 7.17 1r6rA2 GLN 27 HA 0.00 0.09 0.29 -0.75 4.36 3.98 1r6rA2 GLN 27 HB2 0.01 0.08 -0.08 -0.04 2.15 2.12 1r6rA2 GLN 27 HB3 0.01 0.07 -0.04 -0.04 2.02 2.02 1r6rA2 GLN 27 HG2 0.00 -0.20 -0.09 -0.04 2.40 2.08 1r6rA2 GLN 27 HG3 0.01 0.06 0.03 -0.04 2.39 2.45 1r6rA2 GLN 27 HE21 -0.00 0.15 0.08 -0.04 6.97 7.16 1r6rA2 GLN 27 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 1r6rA2 GLN 28 H 0.02 0.27 -0.34 -0.55 8.47 7.88 1r6rA2 GLN 28 HA 0.03 0.10 0.32 -0.75 4.36 4.05 1r6rA2 GLN 28 HB2 0.04 0.02 -0.01 -0.04 2.15 2.15 1r6rA2 GLN 28 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 1r6rA2 GLN 28 HG2 0.03 0.19 0.13 -0.04 2.40 2.72 1r6rA2 GLN 28 HG3 0.03 -0.25 0.01 -0.04 2.39 2.14 1r6rA2 GLN 28 HE21 0.07 -0.11 0.05 -0.04 6.97 6.93 1r6rA2 GLN 28 HE22 0.12 0.03 -0.01 -0.04 7.69 7.79 1r6rA2 LEU 29 H 0.01 0.19 -0.19 -0.55 8.37 7.83 1r6rA2 LEU 29 HA 0.04 0.04 0.45 -0.75 4.35 4.13 1r6rA2 LEU 29 HB2 -0.18 -0.02 0.01 -0.04 1.64 1.41 1r6rA2 LEU 29 HB3 0.05 0.00 0.05 -0.04 1.64 1.70 1r6rA2 LEU 29 HG -0.06 0.18 0.11 -0.04 1.64 1.82 1r6rA2 LEU 29 HD13 -0.47 0.00 -0.25 -0.04 0.93 0.18 1r6rA2 LEU 29 HD23 0.14 -0.02 0.00 -0.04 0.89 0.97 1r6rA2 THR 30 H -0.05 0.35 -0.37 -0.55 8.28 7.67 1r6rA2 THR 30 HA -0.24 0.04 0.34 -0.75 4.39 3.77 1r6rA2 THR 30 HB 0.01 0.13 0.14 -0.04 4.32 4.56 1r6rA2 THR 30 HG23 0.08 -0.00 -0.03 -0.04 1.22 1.23 1r6rA2 LYS 31 H 0.08 0.38 -0.37 -0.55 8.42 7.95 1r6rA2 LYS 31 HA 0.10 0.16 0.70 -0.75 4.32 4.53 1r6rA2 LYS 31 HB2 0.04 -0.01 0.04 -0.04 1.87 1.90 1r6rA2 LYS 31 HB3 0.05 -0.01 -0.00 -0.04 1.79 1.79 1r6rA2 LYS 31 HG2 0.04 0.16 0.17 -0.04 1.46 1.80 1r6rA2 LYS 31 HG3 0.05 0.06 -0.05 -0.04 1.46 1.47 1r6rA2 LYS 31 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1r6rA2 LYS 31 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 1r6rA2 LYS 31 HE2 0.03 -0.03 -0.26 -0.04 2.99 2.69 1r6rA2 LYS 31 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 1r6rA2 ARG 32 H 0.12 0.26 -0.10 -0.55 8.46 8.18 1r6rA2 ARG 32 HA 0.05 0.14 0.54 -0.75 4.34 4.33 1r6rA2 ARG 32 HB2 0.06 0.19 0.12 -0.04 1.90 2.24 1r6rA2 ARG 32 HB3 0.09 -0.07 0.07 -0.04 1.80 1.86 1r6rA2 ARG 32 HG2 0.07 -0.09 -0.05 -0.04 1.67 1.55 1r6rA2 ARG 32 HG3 0.05 0.04 0.08 -0.04 1.67 1.80 1r6rA2 ARG 32 HD2 0.05 -0.02 -0.07 -0.04 3.22 3.14 1r6rA2 ARG 32 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.16 1r6rA2 PHE 33 H 0.39 0.56 -0.17 -0.55 8.34 8.57 1r6rA2 PHE 33 HA -0.02 -0.10 0.65 -0.75 4.62 4.40 1r6rA2 PHE 33 HB2 -0.06 -0.11 0.08 -0.04 3.15 3.02 1r6rA2 PHE 33 HB3 -0.07 0.17 0.11 -0.04 3.06 3.23 1r6rA2 PHE 33 HD2 -0.06 -0.00 -0.14 -0.04 7.28 7.04 1r6rA2 PHE 33 HE2 -0.05 0.12 0.00 -0.04 7.38 7.42 1r6rA2 PHE 33 HZ -0.04 0.03 -0.04 -0.04 7.32 7.23 1r6rA2 SER 34 H -0.06 0.26 -0.83 -0.55 8.46 7.29 1r6rA2 SER 34 HA -0.63 0.15 0.62 -0.75 4.49 3.87 1r6rA2 SER 34 HB2 -0.07 0.12 0.02 -0.04 3.95 3.98 1r6rA2 SER 34 HB3 -0.13 -0.00 0.17 -0.04 3.93 3.93 1r6rA2 LEU 35 H -0.14 -0.10 -0.57 -0.55 8.37 7.02 1r6rA2 LEU 35 HA -0.08 0.13 0.41 -0.75 4.35 4.06 1r6rA2 LEU 35 HB2 -0.04 -0.00 0.17 -0.04 1.64 1.73 1r6rA2 LEU 35 HB3 -0.05 0.21 -0.21 -0.04 1.64 1.54 1r6rA2 LEU 35 HG -0.03 -0.00 -0.20 -0.04 1.64 1.37 1r6rA2 LEU 35 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1r6rA2 LEU 35 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 1r6rA2 GLY 36 H -0.09 -0.10 0.02 -0.55 8.43 7.71 1r6rA2 GLY 36 HA2 -0.02 0.17 0.51 -0.51 4.01 4.16 1r6rA2 GLY 36 HA3 -0.00 0.14 0.37 -0.51 4.01 4.00 1r6rA2 MET 37 H -0.01 0.17 0.20 -0.55 8.47 8.28 1r6rA2 MET 37 HA 0.04 0.07 0.56 -0.75 4.52 4.43 1r6rA2 MET 37 HB2 0.13 -0.00 0.14 -0.04 2.15 2.37 1r6rA2 MET 37 HB3 0.24 0.16 0.05 -0.04 2.03 2.44 1r6rA2 MET 37 HG2 0.10 0.04 0.02 -0.04 2.63 2.75 1r6rA2 MET 37 HG3 0.09 -0.06 -0.04 -0.04 2.56 2.50 1r6rA2 MET 37 HE3 0.14 0.02 -0.03 -0.04 2.10 2.19 1r6rA2 LEU 38 H -0.11 -0.13 -0.15 -0.55 8.37 7.44 1r6rA2 LEU 38 HA -0.13 0.14 0.37 -0.75 4.35 3.98 1r6rA2 LEU 38 HB2 -0.14 0.09 0.03 -0.04 1.64 1.58 1r6rA2 LEU 38 HB3 -0.27 0.06 0.07 -0.04 1.64 1.46 1r6rA2 LEU 38 HG -0.07 -0.20 -0.17 -0.04 1.64 1.17 1r6rA2 LEU 38 HD13 -0.06 0.04 -0.17 -0.04 0.93 0.69 1r6rA2 LEU 38 HD23 -0.11 0.02 -0.22 -0.04 0.89 0.54 1r6rA2 GLN 39 H -0.02 -0.13 -0.60 -0.55 8.47 7.17 1r6rA2 GLN 39 HA -0.01 0.26 0.82 -0.75 4.36 4.67 1r6rA2 GLN 39 HB2 -0.02 -0.05 -0.11 -0.04 2.15 1.93 1r6rA2 GLN 39 HB3 -0.01 -0.02 -0.06 -0.04 2.02 1.89 1r6rA2 GLN 39 HG2 -0.01 0.01 0.06 -0.04 2.40 2.42 1r6rA2 GLN 39 HG3 -0.02 0.05 0.01 -0.04 2.39 2.39 1r6rA2 GLN 39 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.89 1r6rA2 GLN 39 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 1r6rA2 GLY 40 H 0.01 -0.14 -0.06 -0.55 8.43 7.69 1r6rA2 GLY 40 HA2 0.03 -0.02 0.26 -0.51 4.01 3.76 1r6rA2 GLY 40 HA3 0.01 0.22 0.58 -0.51 4.01 4.31 1r6rA2 ARG 41 H 0.01 0.04 0.16 -0.55 8.46 8.11 1r6rA2 ARG 41 HA 0.01 0.11 0.42 -0.75 4.34 4.12 1r6rA2 ARG 41 HB2 0.03 -0.06 -0.45 -0.04 1.90 1.39 1r6rA2 ARG 41 HB3 0.04 0.07 -0.14 -0.04 1.80 1.73 1r6rA2 ARG 41 HG2 0.04 -0.20 0.07 -0.04 1.67 1.53 1r6rA2 ARG 41 HG3 0.02 0.15 -0.06 -0.04 1.67 1.73 1r6rA2 ARG 41 HD2 0.02 -0.10 -0.20 -0.04 3.22 2.90 1r6rA2 ARG 41 HD3 0.04 -0.04 -0.06 -0.04 3.22 3.12 1r6rA2 GLY 42 H 0.02 -0.06 0.20 -0.55 8.43 8.05 1r6rA2 GLY 42 HA2 0.00 0.14 0.53 -0.51 4.01 4.17 1r6rA2 GLY 42 HA3 0.00 0.00 0.34 -0.51 4.01 3.84 1r6rA2 PRO 43 HA -0.03 0.25 0.59 -0.51 4.44 4.74 1r6rA2 PRO 43 HB2 -0.00 -0.19 0.08 -0.04 2.28 2.13 1r6rA2 PRO 43 HB3 -0.01 0.16 0.12 -0.04 2.02 2.24 1r6rA2 PRO 43 HG2 0.03 -0.13 0.18 -0.04 2.03 2.07 1r6rA2 PRO 43 HG3 0.01 0.16 0.11 -0.04 2.03 2.28 1r6rA2 PRO 43 HD2 0.02 -0.04 0.27 -0.04 3.68 3.89 1r6rA2 PRO 43 HD3 0.01 0.25 0.19 -0.04 3.65 4.05 1r6rA2 LEU 44 H 0.04 0.12 0.12 -0.55 8.37 8.10 1r6rA2 LEU 44 HA 0.09 -0.03 0.29 -0.75 4.35 3.95 1r6rA2 LEU 44 HB2 0.04 0.18 -0.26 -0.04 1.64 1.57 1r6rA2 LEU 44 HB3 0.04 0.26 -0.06 -0.04 1.64 1.83 1r6rA2 LEU 44 HG 0.13 -0.10 0.11 -0.04 1.64 1.74 1r6rA2 LEU 44 HD13 0.07 0.03 -0.02 -0.04 0.93 0.97 1r6rA2 LEU 44 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.88 1r6rA2 LYS 45 H 0.05 -0.00 -0.51 -0.55 8.42 7.40 1r6rA2 LYS 45 HA 0.12 0.19 0.71 -0.75 4.32 4.59 1r6rA2 LYS 45 HB2 0.12 0.03 0.01 -0.04 1.87 1.99 1r6rA2 LYS 45 HB3 -0.14 0.19 -0.01 -0.04 1.79 1.79 1r6rA2 LYS 45 HG2 0.03 -0.12 0.02 -0.04 1.46 1.35 1r6rA2 LYS 45 HG3 0.11 0.01 -0.15 -0.04 1.46 1.39 1r6rA2 LYS 45 HD2 0.04 0.03 -0.03 -0.04 1.69 1.69 1r6rA2 LYS 45 HD3 0.06 0.04 -0.05 -0.04 1.68 1.69 1r6rA2 LYS 45 HE2 -0.20 0.06 0.01 -0.04 2.99 2.81 1r6rA2 LYS 45 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.89 1r6rA2 LEU 46 H 0.10 0.05 -0.01 -0.55 8.37 7.97 1r6rA2 LEU 46 HA 0.10 0.11 0.30 -0.75 4.35 4.10 1r6rA2 LEU 46 HB2 0.10 -0.09 0.09 -0.04 1.64 1.70 1r6rA2 LEU 46 HB3 0.12 0.05 -0.10 -0.04 1.64 1.67 1r6rA2 LEU 46 HG 0.06 0.06 -0.00 -0.04 1.64 1.72 1r6rA2 LEU 46 HD13 0.06 0.01 0.01 -0.04 0.93 0.97 1r6rA2 LEU 46 HD23 0.06 0.00 0.03 -0.04 0.89 0.94 1r6rA2 PHE 47 H 0.25 0.05 -0.65 -0.55 8.34 7.44 1r6rA2 PHE 47 HA 0.04 0.06 0.45 -0.75 4.62 4.42 1r6rA2 PHE 47 HB2 0.03 -0.00 -0.00 -0.04 3.15 3.14 1r6rA2 PHE 47 HB3 0.05 0.04 0.00 -0.04 3.06 3.12 1r6rA2 PHE 47 HD2 0.03 -0.02 0.00 -0.04 7.28 7.25 1r6rA2 PHE 47 HE2 0.05 -0.02 -0.05 -0.04 7.38 7.32 1r6rA2 PHE 47 HZ 0.30 0.10 -0.07 -0.04 7.32 7.61 1r6rA2 MET 48 H 0.04 0.12 -0.07 -0.55 8.47 8.02 1r6rA2 MET 48 HA -0.43 0.04 0.39 -0.75 4.52 3.76 1r6rA2 MET 48 HB2 0.09 0.03 0.27 -0.04 2.15 2.50 1r6rA2 MET 48 HB3 0.32 0.03 0.06 -0.04 2.03 2.40 1r6rA2 MET 48 HG2 0.18 0.04 0.01 -0.04 2.63 2.82 1r6rA2 MET 48 HG3 -0.05 -0.01 0.07 -0.04 2.56 2.53 1r6rA2 MET 48 HE3 -0.13 -0.04 0.01 -0.04 2.10 1.90 1r6rA2 ALA 49 H 0.11 0.76 -0.09 -0.55 8.40 8.63 1r6rA2 ALA 49 HA -0.28 0.05 0.30 -0.75 4.34 3.65 1r6rA2 ALA 49 HB3 0.06 0.03 -0.08 -0.04 1.41 1.38 1r6rA2 LEU 50 H -0.00 0.38 -0.31 -0.55 8.37 7.89 1r6rA2 LEU 50 HA 0.03 0.03 0.39 -0.75 4.35 4.04 1r6rA2 LEU 50 HB2 0.07 0.32 0.26 -0.04 1.64 2.24 1r6rA2 LEU 50 HB3 0.07 -0.06 0.16 -0.04 1.64 1.76 1r6rA2 LEU 50 HG 0.07 -0.03 -0.00 -0.04 1.64 1.63 1r6rA2 LEU 50 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1r6rA2 LEU 50 HD23 0.08 -0.02 -0.00 -0.04 0.89 0.91 1r6rA2 VAL 51 H -0.10 0.49 0.02 -0.55 8.24 8.10 1r6rA2 VAL 51 HA -0.09 -0.04 0.36 -0.75 4.13 3.61 1r6rA2 VAL 51 HB -0.29 0.12 0.12 -0.04 2.12 2.03 1r6rA2 VAL 51 HG13 -0.17 -0.01 -0.07 -0.04 0.97 0.67 1r6rA2 VAL 51 HG23 0.09 -0.04 0.05 -0.04 0.95 1.01 1r6rA2 ALA 52 H -0.26 0.60 -0.36 -0.55 8.40 7.83 1r6rA2 ALA 52 HA -0.50 0.01 0.35 -0.75 4.34 3.44 1r6rA2 ALA 52 HB3 -0.60 -0.01 0.06 -0.04 1.41 0.82 1r6rA2 PHE 53 H -0.25 0.73 -0.06 -0.55 8.34 8.21 1r6rA2 PHE 53 HA -0.35 0.02 0.37 -0.75 4.62 3.90 1r6rA2 PHE 53 HB2 -0.18 0.02 0.16 -0.04 3.15 3.12 1r6rA2 PHE 53 HB3 -0.17 0.15 0.28 -0.04 3.06 3.29 1r6rA2 PHE 53 HD2 -0.03 -0.00 0.02 -0.04 7.28 7.23 1r6rA2 PHE 53 HE2 -0.00 0.00 -0.03 -0.04 7.38 7.31 1r6rA2 PHE 53 HZ -0.00 0.01 -0.03 -0.04 7.32 7.25 1r6rA2 LEU 54 H -0.14 0.50 -0.08 -0.55 8.37 8.11 1r6rA2 LEU 54 HA -0.43 0.01 0.43 -0.75 4.35 3.60 1r6rA2 LEU 54 HB2 -0.13 0.11 0.14 -0.04 1.64 1.72 1r6rA2 LEU 54 HB3 -0.14 -0.02 -0.02 -0.04 1.64 1.42 1r6rA2 LEU 54 HG -0.05 -0.05 0.01 -0.04 1.64 1.50 1r6rA2 LEU 54 HD13 -0.17 -0.01 0.03 -0.04 0.93 0.75 1r6rA2 LEU 54 HD23 -0.01 0.07 0.02 -0.04 0.89 0.92 1r6rA2 ARG 55 H -0.28 0.57 -0.35 -0.55 8.46 7.85 1r6rA2 ARG 55 HA -0.09 -0.11 0.51 -0.75 4.34 3.89 1r6rA2 ARG 55 HB2 -0.19 0.07 0.12 -0.04 1.90 1.85 1r6rA2 ARG 55 HB3 -0.23 0.09 0.16 -0.04 1.80 1.77 1r6rA2 ARG 55 HG2 -0.04 -0.02 0.16 -0.04 1.67 1.72 1r6rA2 ARG 55 HG3 -0.10 -0.06 0.02 -0.04 1.67 1.48 1r6rA2 ARG 55 HD2 0.14 -0.06 -0.02 -0.04 3.22 3.23 1r6rA2 ARG 55 HD3 0.33 0.10 -0.16 -0.04 3.22 3.45 1r6rA2 PHE 56 H -0.13 0.41 -0.57 -0.55 8.34 7.49 1r6rA2 PHE 56 HA -0.07 0.09 0.72 -0.75 4.62 4.61 1r6rA2 PHE 56 HB2 -0.09 0.17 0.21 -0.04 3.15 3.40 1r6rA2 PHE 56 HB3 -0.04 -0.08 0.05 -0.04 3.06 2.95 1r6rA2 PHE 56 HD2 -0.02 0.02 -0.35 -0.04 7.28 6.90 1r6rA2 PHE 56 HE2 -0.08 -0.05 -0.08 -0.04 7.38 7.13 1r6rA2 PHE 56 HZ -0.12 -0.06 -0.07 -0.04 7.32 7.03 1r6rA2 LEU 57 H -0.13 0.21 0.02 -0.55 8.37 7.92 1r6rA2 LEU 57 HA -0.05 0.17 0.84 -0.75 4.35 4.55 1r6rA2 LEU 57 HB2 -0.28 -0.05 0.13 -0.04 1.64 1.39 1r6rA2 LEU 57 HB3 -0.15 -0.03 0.06 -0.04 1.64 1.48 1r6rA2 LEU 57 HG -0.42 0.29 0.06 -0.04 1.64 1.53 1r6rA2 LEU 57 HD13 -0.75 -0.03 -0.05 -0.04 0.93 0.06 1r6rA2 LEU 57 HD23 0.01 0.00 -0.16 -0.04 0.89 0.70 1r6rA2 THR 58 H -0.13 0.34 0.27 -0.55 8.28 8.22 1r6rA2 THR 58 HA -0.06 0.18 0.70 -0.75 4.39 4.46 1r6rA2 THR 58 HB -0.10 -0.05 -0.02 -0.04 4.32 4.11 1r6rA2 THR 58 HG23 -0.05 -0.01 -0.03 -0.04 1.22 1.09 1r6rA2 ILE 59 H -0.09 0.45 0.32 -0.55 8.25 8.38 1r6rA2 ILE 59 HA -0.10 -0.08 0.25 -0.75 4.18 3.50 1r6rA2 ILE 59 HB -0.06 0.20 -0.13 -0.04 1.89 1.86 1r6rA2 ILE 59 HG12 -0.02 -0.04 -0.01 -0.04 1.49 1.37 1r6rA2 ILE 59 HG13 -0.02 0.04 0.19 -0.04 1.21 1.38 1r6rA2 ILE 59 HG23 -0.09 -0.03 0.09 -0.04 0.93 0.86 1r6rA2 ILE 59 HD13 -0.02 -0.02 -0.45 -0.04 0.88 0.35 1r6rA2 PRO 60 HA -0.07 0.24 0.60 -0.51 4.44 4.70 1r6rA2 PRO 60 HB2 -0.06 -0.12 0.14 -0.04 2.28 2.21 1r6rA2 PRO 60 HB3 -0.06 0.10 -0.05 -0.04 2.02 1.97 1r6rA2 PRO 60 HG2 -0.09 -0.06 0.01 -0.04 2.03 1.85 1r6rA2 PRO 60 HG3 -0.09 0.06 -0.08 -0.04 2.03 1.88 1r6rA2 PRO 60 HD2 -0.12 0.01 -0.24 -0.04 3.68 3.29 1r6rA2 PRO 60 HD3 -0.12 0.20 -0.06 -0.04 3.65 3.63 1r6rA2 PRO 61 HA -0.10 -0.05 0.41 -0.51 4.44 4.19 1r6rA2 PRO 61 HB2 -0.19 0.02 -0.04 -0.04 2.28 2.03 1r6rA2 PRO 61 HB3 -0.23 0.01 0.00 -0.04 2.02 1.76 1r6rA2 PRO 61 HG2 -0.15 0.02 0.06 -0.04 2.03 1.92 1r6rA2 PRO 61 HG3 -0.22 0.06 -0.02 -0.04 2.03 1.82 1r6rA2 PRO 61 HD2 -0.10 0.30 0.01 -0.04 3.68 3.85 1r6rA2 PRO 61 HD3 -0.13 -0.01 -0.64 -0.04 3.65 2.83 1r6rA2 THR 62 H -0.04 0.07 0.19 -0.55 8.28 7.95 1r6rA2 THR 62 HA -0.03 0.13 0.25 -0.75 4.39 3.98 1r6rA2 THR 62 HB -0.01 0.08 0.12 -0.04 4.32 4.46 1r6rA2 THR 62 HG23 -0.00 -0.12 -0.09 -0.04 1.22 0.97 1r6rA2 ALA 63 H -0.02 0.80 0.29 -0.55 8.40 8.92 1r6rA2 ALA 63 HA -0.02 0.13 0.42 -0.75 4.34 4.11 1r6rA2 ALA 63 HB3 -0.01 0.05 0.23 -0.04 1.41 1.64 1r6rA2 GLY 64 H -0.01 0.04 -0.13 -0.55 8.43 7.78 1r6rA2 GLY 64 HA2 0.00 0.11 0.36 -0.51 4.01 3.97 1r6rA2 GLY 64 HA3 -0.01 0.01 0.24 -0.51 4.01 3.74 1r6rA2 ILE 65 H 0.02 0.05 -0.31 -0.55 8.25 7.45 1r6rA2 ILE 65 HA 0.20 -0.01 0.27 -0.75 4.18 3.89 1r6rA2 ILE 65 HB -0.06 0.30 -0.10 -0.04 1.89 1.99 1r6rA2 ILE 65 HG12 0.03 -0.17 0.02 -0.04 1.49 1.34 1r6rA2 ILE 65 HG13 0.01 -0.02 0.05 -0.04 1.21 1.21 1r6rA2 ILE 65 HG23 -0.11 0.01 -0.05 -0.04 0.93 0.74 1r6rA2 ILE 65 HD13 0.26 0.01 -0.02 -0.04 0.88 1.09 1r6rA2 LEU 66 H -0.01 0.34 -0.57 -0.55 8.37 7.58 1r6rA2 LEU 66 HA -0.03 0.08 0.54 -0.75 4.35 4.19 1r6rA2 LEU 66 HB2 -0.02 0.16 0.20 -0.04 1.64 1.94 1r6rA2 LEU 66 HB3 -0.01 -0.00 -0.00 -0.04 1.64 1.59 1r6rA2 LEU 66 HG -0.09 0.02 -0.01 -0.04 1.64 1.52 1r6rA2 LEU 66 HD13 -0.27 -0.01 -0.02 -0.04 0.93 0.60 1r6rA2 LEU 66 HD23 -0.16 0.03 -0.19 -0.04 0.89 0.53 1r6rA2 LYS 67 H 0.04 0.51 0.14 -0.55 8.42 8.56 1r6rA2 LYS 67 HA 0.06 0.05 0.35 -0.75 4.32 4.03 1r6rA2 LYS 67 HB2 0.02 -0.03 0.16 -0.04 1.87 1.98 1r6rA2 LYS 67 HB3 0.03 0.01 -0.02 -0.04 1.79 1.76 1r6rA2 LYS 67 HG2 0.02 0.01 0.06 -0.04 1.46 1.50 1r6rA2 LYS 67 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 1r6rA2 LYS 67 HD2 0.04 0.03 0.05 -0.04 1.69 1.77 1r6rA2 LYS 67 HD3 0.02 -0.00 0.00 -0.04 1.68 1.66 1r6rA2 LYS 67 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1r6rA2 LYS 67 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1r6rA2 ARG 68 H 0.08 0.73 -0.30 -0.55 8.46 8.43 1r6rA2 ARG 68 HA 0.01 0.11 0.39 -0.75 4.34 4.09 1r6rA2 ARG 68 HB2 -0.18 -0.04 -0.06 -0.04 1.90 1.58 1r6rA2 ARG 68 HB3 -0.04 0.08 -0.06 -0.04 1.80 1.75 1r6rA2 ARG 68 HG2 0.30 0.25 -0.09 -0.04 1.67 2.08 1r6rA2 ARG 68 HG3 0.06 -0.09 -0.37 -0.04 1.67 1.22 1r6rA2 ARG 68 HD2 -0.11 -0.08 -0.29 -0.04 3.22 2.70 1r6rA2 ARG 68 HD3 0.25 -0.05 -0.09 -0.04 3.22 3.29 1r6rA2 TRP 69 H 0.36 0.25 -0.45 -0.55 7.97 7.59 1r6rA2 TRP 69 HA 0.10 -0.11 0.37 -0.75 4.62 4.22 1r6rA2 TRP 69 HB2 0.05 0.23 0.45 -0.04 3.23 3.91 1r6rA2 TRP 69 HB3 0.03 0.07 0.09 -0.04 3.23 3.38 1r6rA2 TRP 69 HD1 0.02 0.02 -0.05 -0.04 7.22 7.17 1r6rA2 TRP 69 HE1 0.02 -0.00 -0.01 -0.04 10.20 10.17 1r6rA2 TRP 69 HE3 0.18 0.05 0.05 -0.04 7.59 7.83 1r6rA2 TRP 69 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 1r6rA2 TRP 69 HZ3 -0.16 -0.08 -0.02 -0.04 7.13 6.84 1r6rA2 TRP 69 HH2 -0.07 -0.01 -0.02 -0.04 7.19 7.05 1r6rA2 GLY 70 H 0.19 0.33 -0.59 -0.55 8.43 7.81 1r6rA2 GLY 70 HA2 -0.01 0.11 0.78 -0.51 4.01 4.38 1r6rA2 GLY 70 HA3 0.07 0.00 0.31 -0.51 4.01 3.89 1r6rA2 THR 71 H 0.01 0.32 -0.33 -0.55 8.28 7.73 1r6rA2 THR 71 HA 0.01 0.08 0.47 -0.75 4.39 4.20 1r6rA2 THR 71 HB 0.03 0.12 -0.41 -0.04 4.32 4.03 1r6rA2 THR 71 HG23 0.02 0.05 -0.03 -0.04 1.22 1.22 1r6rA2 ILE 72 H -0.03 0.03 -0.01 -0.55 8.25 7.69 1r6rA2 ILE 72 HA 0.02 0.24 0.79 -0.75 4.18 4.47 1r6rA2 ILE 72 HB -0.00 -0.14 0.20 -0.04 1.89 1.91 1r6rA2 ILE 72 HG12 -0.11 0.28 0.09 -0.04 1.49 1.71 1r6rA2 ILE 72 HG13 -0.08 0.02 0.01 -0.04 1.21 1.13 1r6rA2 ILE 72 HG23 -0.07 0.03 -0.17 -0.04 0.93 0.68 1r6rA2 ILE 72 HD13 -0.06 -0.05 0.13 -0.04 0.88 0.86 1r6rA2 LYS 73 H -0.01 -0.03 0.18 -0.55 8.42 8.01 1r6rA2 LYS 73 HA -0.00 0.36 0.89 -0.75 4.32 4.81 1r6rA2 LYS 73 HB2 0.03 0.15 -0.02 -0.04 1.87 2.00 1r6rA2 LYS 73 HB3 0.01 -0.24 0.11 -0.04 1.79 1.63 1r6rA2 LYS 73 HG2 0.00 -0.15 0.01 -0.04 1.46 1.28 1r6rA2 LYS 73 HG3 -0.00 -0.02 0.10 -0.04 1.46 1.50 1r6rA2 LYS 73 HD2 0.02 0.10 -0.06 -0.04 1.69 1.71 1r6rA2 LYS 73 HD3 0.01 0.06 -0.09 -0.04 1.68 1.63 1r6rA2 LYS 73 HE2 0.00 0.14 0.03 -0.04 2.99 3.12 1r6rA2 LYS 73 HE3 -0.00 -0.11 0.05 -0.04 2.99 2.89 1r6rA2 LYS 74 H -0.05 -0.00 0.16 -0.55 8.42 7.97 1r6rA2 LYS 74 HA -0.12 0.03 0.43 -0.75 4.32 3.91 1r6rA2 LYS 74 HB2 -0.05 0.22 0.31 -0.04 1.87 2.31 1r6rA2 LYS 74 HB3 -0.09 0.03 0.07 -0.04 1.79 1.75 1r6rA2 LYS 74 HG2 -0.06 0.02 -0.88 -0.04 1.46 0.50 1r6rA2 LYS 74 HG3 -0.08 0.09 -0.15 -0.04 1.46 1.29 1r6rA2 LYS 74 HD2 -0.17 -0.24 0.04 -0.04 1.69 1.28 1r6rA2 LYS 74 HD3 -0.15 0.08 -0.07 -0.04 1.68 1.49 1r6rA2 LYS 74 HE2 -0.17 0.04 0.01 -0.04 2.99 2.83 1r6rA2 LYS 74 HE3 -0.29 -0.11 0.08 -0.04 2.99 2.62 1r6rA2 SER 75 H -0.03 0.89 -0.27 -0.55 8.46 8.50 1r6rA2 SER 75 HA -0.02 0.09 0.39 -0.75 4.49 4.20 1r6rA2 SER 75 HB2 -0.01 0.05 0.05 -0.04 3.95 3.99 1r6rA2 SER 75 HB3 -0.02 0.11 0.15 -0.04 3.93 4.14 1r6rA2 LYS 76 H -0.01 0.06 -0.26 -0.55 8.42 7.65 1r6rA2 LYS 76 HA -0.01 0.19 0.47 -0.75 4.32 4.21 1r6rA2 LYS 76 HB2 0.01 -0.11 0.08 -0.04 1.87 1.81 1r6rA2 LYS 76 HB3 0.02 0.05 -0.05 -0.04 1.79 1.77 1r6rA2 LYS 76 HG2 -0.00 -0.00 -0.05 -0.04 1.46 1.37 1r6rA2 LYS 76 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1r6rA2 LYS 76 HD2 0.00 0.11 -0.06 -0.04 1.69 1.70 1r6rA2 LYS 76 HD3 0.01 -0.07 -0.15 -0.04 1.68 1.44 1r6rA2 LYS 76 HE2 -0.02 -0.13 0.10 -0.04 2.99 2.90 1r6rA2 LYS 76 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1r6rA2 ALA 77 H -0.01 -0.09 -0.25 -0.55 8.40 7.50 1r6rA2 ALA 77 HA 0.02 0.10 0.44 -0.75 4.34 4.14 1r6rA2 ALA 77 HB3 -0.07 0.00 0.15 -0.04 1.41 1.44 1r6rA2 ILE 78 H -0.05 0.73 0.00 -0.55 8.25 8.39 1r6rA2 ILE 78 HA -0.01 0.01 0.40 -0.75 4.18 3.84 1r6rA2 ILE 78 HB -0.03 0.12 0.16 -0.04 1.89 2.09 1r6rA2 ILE 78 HG12 -0.05 -0.00 0.05 -0.04 1.49 1.45 1r6rA2 ILE 78 HG13 -0.08 -0.16 0.15 -0.04 1.21 1.08 1r6rA2 ILE 78 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.84 1r6rA2 ILE 78 HD13 -0.05 -0.07 -0.07 -0.04 0.88 0.65 1r6rA2 ASN 79 H -0.02 0.39 -0.33 -0.55 8.53 8.03 1r6rA2 ASN 79 HA -0.02 0.01 0.42 -0.75 4.76 4.42 1r6rA2 ASN 79 HB2 -0.02 0.17 0.30 -0.04 2.88 3.29 1r6rA2 ASN 79 HB3 -0.04 -0.03 0.03 -0.04 2.79 2.72 1r6rA2 ASN 79 HD21 -0.02 0.32 0.07 -0.04 7.03 7.36 1r6rA2 ASN 79 HD22 -0.01 -0.08 0.03 -0.04 7.74 7.64 1r6rA2 VAL 80 H -0.03 0.56 -0.27 -0.55 8.24 7.94 1r6rA2 VAL 80 HA -0.22 0.00 0.45 -0.75 4.13 3.60 1r6rA2 VAL 80 HB -0.01 0.17 0.38 -0.04 2.12 2.62 1r6rA2 VAL 80 HG13 0.02 -0.06 -0.06 -0.04 0.97 0.83 1r6rA2 VAL 80 HG23 -0.08 -0.03 -0.09 -0.04 0.95 0.70 1r6rA2 LEU 81 H 0.05 0.77 0.03 -0.55 8.37 8.68 1r6rA2 LEU 81 HA 0.48 -0.03 0.39 -0.75 4.35 4.43 1r6rA2 LEU 81 HB2 0.09 0.14 0.22 -0.04 1.64 2.04 1r6rA2 LEU 81 HB3 0.11 0.02 0.01 -0.04 1.64 1.74 1r6rA2 LEU 81 HG 0.25 -0.04 0.07 -0.04 1.64 1.87 1r6rA2 LEU 81 HD13 0.12 -0.01 -0.00 -0.04 0.93 1.00 1r6rA2 LEU 81 HD23 0.13 0.01 -0.00 -0.04 0.89 0.98 1r6rA2 ARG 82 H 0.02 0.47 -0.45 -0.55 8.46 7.95 1r6rA2 ARG 82 HA 0.05 0.01 0.48 -0.75 4.34 4.12 1r6rA2 ARG 82 HB2 0.01 0.09 0.15 -0.04 1.90 2.11 1r6rA2 ARG 82 HB3 -0.01 0.17 0.21 -0.04 1.80 2.13 1r6rA2 ARG 82 HG2 -0.00 -0.01 -0.01 -0.04 1.67 1.62 1r6rA2 ARG 82 HG3 0.01 -0.07 0.06 -0.04 1.67 1.63 1r6rA2 ARG 82 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 1r6rA2 ARG 82 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 1r6rA2 GLY 83 H -0.07 0.64 -0.02 -0.55 8.43 8.44 1r6rA2 GLY 83 HA2 -0.04 0.00 0.46 -0.51 4.01 3.92 1r6rA2 GLY 83 HA3 -0.15 0.05 0.38 -0.51 4.01 3.78 1r6rA2 PHE 84 H -0.05 0.62 -0.23 -0.55 8.34 8.12 1r6rA2 PHE 84 HA 0.04 -0.02 0.41 -0.75 4.62 4.29 1r6rA2 PHE 84 HB2 0.05 0.20 0.21 -0.04 3.15 3.56 1r6rA2 PHE 84 HB3 0.08 -0.02 -0.00 -0.04 3.06 3.07 1r6rA2 PHE 84 HD2 0.04 -0.01 -0.09 -0.04 7.28 7.18 1r6rA2 PHE 84 HE2 0.01 -0.05 -0.07 -0.04 7.38 7.22 1r6rA2 PHE 84 HZ 0.01 -0.13 -0.07 -0.04 7.32 7.08 1r6rA2 ARG 85 H 0.16 0.49 -0.21 -0.55 8.46 8.35 1r6rA2 ARG 85 HA 0.09 0.00 0.41 -0.75 4.34 4.09 1r6rA2 ARG 85 HB2 0.08 0.05 0.19 -0.04 1.90 2.17 1r6rA2 ARG 85 HB3 0.06 0.22 0.23 -0.04 1.80 2.27 1r6rA2 ARG 85 HG2 0.04 -0.05 0.08 -0.04 1.67 1.69 1r6rA2 ARG 85 HG3 0.04 -0.01 0.03 -0.04 1.67 1.69 1r6rA2 ARG 85 HD2 0.03 0.05 -0.09 -0.04 3.22 3.17 1r6rA2 ARG 85 HD3 0.03 -0.06 -0.47 -0.04 3.22 2.68 1r6rA2 LYS 86 H 0.05 0.46 -0.23 -0.55 8.42 8.15 1r6rA2 LYS 86 HA 0.03 0.03 0.50 -0.75 4.32 4.13 1r6rA2 LYS 86 HB2 0.01 0.13 0.18 -0.04 1.87 2.15 1r6rA2 LYS 86 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 1r6rA2 LYS 86 HG2 0.00 -0.01 0.02 -0.04 1.46 1.44 1r6rA2 LYS 86 HG3 0.01 -0.03 0.08 -0.04 1.46 1.47 1r6rA2 LYS 86 HD2 0.02 0.04 -0.00 -0.04 1.69 1.70 1r6rA2 LYS 86 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1r6rA2 LYS 86 HE2 0.01 -0.03 0.04 -0.04 2.99 2.98 1r6rA2 LYS 86 HE3 0.02 0.01 -0.10 -0.04 2.99 2.88 1r6rA2 GLU 87 H 0.07 0.55 -0.16 -0.55 8.60 8.52 1r6rA2 GLU 87 HA 0.05 0.01 0.46 -0.75 4.29 4.06 1r6rA2 GLU 87 HB2 0.18 0.08 0.30 -0.04 2.09 2.61 1r6rA2 GLU 87 HB3 0.14 -0.06 0.02 -0.04 1.99 2.05 1r6rA2 GLU 87 HG2 0.04 -0.04 0.04 -0.04 2.34 2.33 1r6rA2 GLU 87 HG3 0.01 0.15 0.03 -0.04 2.34 2.49 1r6rA2 ILE 88 H 0.10 0.72 -0.12 -0.55 8.25 8.40 1r6rA2 ILE 88 HA 0.05 0.01 0.49 -0.75 4.18 3.98 1r6rA2 ILE 88 HB 0.08 0.22 0.17 -0.04 1.89 2.32 1r6rA2 ILE 88 HG12 0.00 -0.00 0.01 -0.04 1.49 1.46 1r6rA2 ILE 88 HG13 0.03 -0.04 0.07 -0.04 1.21 1.23 1r6rA2 ILE 88 HG23 0.03 0.01 -0.01 -0.04 0.93 0.92 1r6rA2 ILE 88 HD13 0.01 -0.00 -0.02 -0.04 0.88 0.83 1r6rA2 GLY 89 H 0.04 0.47 -0.20 -0.55 8.43 8.20 1r6rA2 GLY 89 HA2 0.02 0.01 0.41 -0.51 4.01 3.94 1r6rA2 GLY 89 HA3 0.02 0.08 0.34 -0.51 4.01 3.94 1r6rA2 ARG 90 H 0.03 0.37 -0.50 -0.55 8.46 7.81 1r6rA2 ARG 90 HA 0.02 0.02 0.44 -0.75 4.34 4.06 1r6rA2 ARG 90 HB2 0.03 0.19 0.24 -0.04 1.90 2.31 1r6rA2 ARG 90 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 1r6rA2 ARG 90 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 1r6rA2 ARG 90 HG3 0.02 0.07 0.05 -0.04 1.67 1.77 1r6rA2 ARG 90 HD2 0.02 0.02 -0.08 -0.04 3.22 3.13 1r6rA2 ARG 90 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1r6rA2 MET 91 H 0.03 0.41 -0.20 -0.55 8.47 8.17 1r6rA2 MET 91 HA 0.02 0.01 0.38 -0.75 4.52 4.17 1r6rA2 MET 91 HB2 0.03 0.10 0.25 -0.04 2.15 2.50 1r6rA2 MET 91 HB3 0.02 0.05 0.08 -0.04 2.03 2.14 1r6rA2 MET 91 HG2 0.02 -0.04 0.06 -0.04 2.63 2.62 1r6rA2 MET 91 HG3 0.03 -0.02 0.06 -0.04 2.56 2.59 1r6rA2 MET 91 HE3 0.05 -0.00 -0.01 -0.04 2.10 2.10 1r6rA2 LEU 92 H 0.02 0.46 -0.35 -0.55 8.37 7.94 1r6rA2 LEU 92 HA 0.01 0.01 0.38 -0.75 4.35 3.99 1r6rA2 LEU 92 HB2 0.01 0.27 0.19 -0.04 1.64 2.07 1r6rA2 LEU 92 HB3 0.01 -0.04 0.02 -0.04 1.64 1.59 1r6rA2 LEU 92 HG 0.01 -0.01 0.05 -0.04 1.64 1.64 1r6rA2 LEU 92 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1r6rA2 LEU 92 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1r6rA2 ASN 93 H 0.01 0.42 -0.20 -0.55 8.53 8.22 1r6rA2 ASN 93 HA 0.01 -0.02 0.34 -0.75 4.76 4.33 1r6rA2 ASN 93 HB2 0.01 0.07 0.27 -0.04 2.88 3.19 1r6rA2 ASN 93 HB3 0.01 0.01 0.03 -0.04 2.79 2.80 1r6rA2 ASN 93 HD21 0.01 0.07 0.02 -0.04 7.03 7.09 1r6rA2 ASN 93 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 1r6rA2 ILE 94 H 0.01 0.31 -0.78 -0.55 8.25 7.23 1r6rA2 ILE 94 HA 0.01 0.05 0.63 -0.75 4.18 4.12 1r6rA2 ILE 94 HB 0.01 0.13 0.15 -0.04 1.89 2.14 1r6rA2 ILE 94 HG12 0.01 -0.06 -0.08 -0.04 1.49 1.31 1r6rA2 ILE 94 HG13 0.01 0.10 0.12 -0.04 1.21 1.41 1r6rA2 ILE 94 HG23 0.01 -0.03 0.03 -0.04 0.93 0.90 1r6rA2 ILE 94 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.77 1r6rA2 LEU 95 H 0.01 0.52 0.16 -0.55 8.37 8.51 1r6rA2 LEU 95 HA 0.00 0.10 0.73 -0.75 4.35 4.44 1r6rA2 LEU 95 HB2 0.00 -0.05 0.19 -0.04 1.64 1.75 1r6rA2 LEU 95 HB3 0.01 -0.02 0.08 -0.04 1.64 1.66 1r6rA2 LEU 95 HG 0.01 0.15 0.22 -0.04 1.64 1.98 1r6rA2 LEU 95 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.81 1r6rA2 LEU 95 HD23 0.01 -0.02 -0.21 -0.04 0.89 0.63 1r6rA2 ASN 96 H 0.00 0.21 -0.45 -0.55 8.53 7.75 1r6rA2 ASN 96 HA 0.00 0.16 0.89 -0.75 4.76 5.06 1r6rA2 ASN 96 HB2 0.00 0.16 -0.02 -0.04 2.88 2.99 1r6rA2 ASN 96 HB3 0.00 -0.06 0.02 -0.04 2.79 2.71 1r6rA2 ASN 96 HD21 0.00 -0.05 -0.27 -0.04 7.03 6.68 1r6rA2 ASN 96 HD22 0.00 -0.05 -0.05 -0.04 7.74 7.60 1r6rA2 ARG 97 H 0.00 0.20 -0.11 -0.55 8.46 8.00 1r6rA2 ARG 97 HA 0.00 0.10 0.55 -0.75 4.34 4.23 1r6rA2 ARG 97 HB2 0.00 0.33 0.23 -0.04 1.90 2.42 1r6rA2 ARG 97 HB3 0.00 -0.01 0.04 -0.04 1.80 1.80 1r6rA2 ARG 97 HG2 0.00 -0.04 0.10 -0.04 1.67 1.69 1r6rA2 ARG 97 HG3 0.00 -0.03 0.07 -0.04 1.67 1.68 1r6rA2 ARG 97 HD2 0.00 0.00 0.08 -0.04 3.22 3.27 1r6rA2 ARG 97 HD3 0.00 0.03 0.08 -0.04 3.22 3.29 1r6rA2 ARG 98 H 0.00 0.08 -0.60 -0.55 8.46 7.39 1r6rA2 ARG 98 HA 0.00 0.07 0.31 -0.75 4.34 3.96 1r6rA2 ARG 98 HB2 0.00 -0.04 -0.01 -0.04 1.90 1.81 1r6rA2 ARG 98 HB3 0.00 0.06 0.01 -0.04 1.80 1.84 1r6rA2 ARG 98 HG2 0.00 0.05 -0.23 -0.04 1.67 1.45 1r6rA2 ARG 98 HG3 0.00 -0.15 -0.12 -0.04 1.67 1.37 1r6rA2 ARG 98 HD2 0.00 -0.10 -0.03 -0.04 3.22 3.05 1r6rA2 ARG 98 HD3 0.00 0.10 0.00 -0.04 3.22 3.29 1r6rA2 ARG 99 H 0.00 0.18 -0.50 -0.55 8.46 7.58 1r6rA2 ARG 99 HA 0.00 0.01 0.22 -0.75 4.34 3.82 1r6rA2 ARG 99 HB2 0.00 0.11 -0.32 -0.04 1.90 1.65 1r6rA2 ARG 99 HB3 0.00 0.12 0.06 -0.04 1.80 1.94 1r6rA2 ARG 99 HG2 0.00 -0.03 0.14 -0.04 1.67 1.74 1r6rA2 ARG 99 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 1r6rA2 ARG 99 HD2 0.00 -0.05 0.03 -0.04 3.22 3.16 1r6rA2 ARG 99 HD3 0.00 0.04 0.02 -0.04 3.22 3.24 1r6rA2 ARG 100 H 0.00 -0.01 -0.63 -0.55 8.46 7.27 1r6rA2 ARG 100 HA 0.00 0.20 0.55 -0.75 4.34 4.34 1r6rA2 ARG 100 HB2 0.00 -0.04 0.01 -0.04 1.90 1.83 1r6rA2 ARG 100 HB3 0.00 0.15 -0.25 -0.04 1.80 1.67 1r6rA2 ARG 100 HG2 0.00 0.20 -0.16 -0.04 1.67 1.67 1r6rA2 ARG 100 HG3 0.00 -0.07 -0.08 -0.04 1.67 1.48 1r6rA2 ARG 100 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 1r6rA2 ARG 100 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15