============================================================================= 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 -8.767 -7.321 -12.470 -99.200 -91.000 PHE 27 1.000 -4.774 -6.086 -5.493 -99.200 -91.000 PHE 33 1.000 7.992 -2.962 -1.212 -99.200 -91.000 PHE 36 1.000 3.379 -5.718 4.418 -99.200 -91.000 TRP 49 1.040 -9.813 -3.412 0.861 -99.200 -91.000 TRP6 49 1.020 -7.673 -4.459 0.607 -99.200 -91.000 PHE 64 1.000 1.434 -12.706 0.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r6rA20 ASN 21 H -0.01 -0.18 0.15 -0.55 8.53 7.95 1r6rA20 ASN 21 HA -0.01 0.10 0.14 -0.75 4.76 4.24 1r6rA20 ASN 21 HB2 -0.00 0.05 0.08 -0.04 2.88 2.96 1r6rA20 ASN 21 HB3 -0.00 -0.14 0.07 -0.04 2.79 2.68 1r6rA20 ASN 21 HD21 -0.00 -0.06 0.06 -0.04 7.03 6.99 1r6rA20 ASN 21 HD22 -0.00 0.06 0.02 -0.04 7.74 7.78 1r6rA20 ARG 22 H -0.01 0.17 0.11 -0.55 8.46 8.18 1r6rA20 ARG 22 HA -0.02 0.07 0.36 -0.75 4.34 4.00 1r6rA20 ARG 22 HB2 -0.01 0.23 -0.40 -0.04 1.90 1.68 1r6rA20 ARG 22 HB3 -0.02 0.00 0.26 -0.04 1.80 2.00 1r6rA20 ARG 22 HG2 -0.02 -0.06 -0.02 -0.04 1.67 1.53 1r6rA20 ARG 22 HG3 -0.02 0.09 -0.06 -0.04 1.67 1.64 1r6rA20 ARG 22 HD2 -0.03 0.10 -0.05 -0.04 3.22 3.20 1r6rA20 ARG 22 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1r6rA20 VAL 23 H -0.01 -0.17 -0.25 -0.55 8.24 7.26 1r6rA20 VAL 23 HA -0.00 -0.14 0.53 -0.75 4.13 3.76 1r6rA20 VAL 23 HB -0.01 0.31 -0.13 -0.04 2.12 2.25 1r6rA20 VAL 23 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.73 1r6rA20 VAL 23 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94 1r6rA20 SER 24 H -0.00 0.03 0.03 -0.55 8.46 7.97 1r6rA20 SER 24 HA 0.00 0.22 0.59 -0.75 4.49 4.55 1r6rA20 SER 24 HB2 0.00 0.10 0.18 -0.04 3.95 4.19 1r6rA20 SER 24 HB3 0.00 0.08 0.08 -0.04 3.93 4.06 1r6rA20 THR 25 H 0.00 -0.11 -0.48 -0.55 8.28 7.14 1r6rA20 THR 25 HA 0.01 0.31 0.84 -0.75 4.39 4.80 1r6rA20 THR 25 HB 0.01 -0.10 0.09 -0.04 4.32 4.27 1r6rA20 THR 25 HG23 0.02 0.05 -0.01 -0.04 1.22 1.24 1r6rA20 VAL 26 H 0.01 -0.00 -0.03 -0.55 8.24 7.67 1r6rA20 VAL 26 HA 0.04 0.13 0.40 -0.75 4.13 3.95 1r6rA20 VAL 26 HB 0.03 -0.07 0.06 -0.04 2.12 2.10 1r6rA20 VAL 26 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 1r6rA20 VAL 26 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.80 1r6rA20 GLN 27 H 0.00 0.04 -0.78 -0.55 8.47 7.18 1r6rA20 GLN 27 HA -0.01 0.09 0.31 -0.75 4.36 4.00 1r6rA20 GLN 27 HB2 0.01 0.07 -0.09 -0.04 2.15 2.10 1r6rA20 GLN 27 HB3 0.01 0.07 -0.04 -0.04 2.02 2.02 1r6rA20 GLN 27 HG2 0.00 -0.19 -0.06 -0.04 2.40 2.10 1r6rA20 GLN 27 HG3 0.01 0.06 0.03 -0.04 2.39 2.45 1r6rA20 GLN 27 HE21 -0.00 0.12 0.10 -0.04 6.97 7.14 1r6rA20 GLN 27 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.62 1r6rA20 GLN 28 H 0.02 0.27 -0.31 -0.55 8.47 7.91 1r6rA20 GLN 28 HA 0.03 0.10 0.33 -0.75 4.36 4.06 1r6rA20 GLN 28 HB2 0.04 0.02 -0.01 -0.04 2.15 2.16 1r6rA20 GLN 28 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 1r6rA20 GLN 28 HG2 0.04 0.17 0.13 -0.04 2.40 2.70 1r6rA20 GLN 28 HG3 0.03 -0.27 0.02 -0.04 2.39 2.14 1r6rA20 GLN 28 HE21 0.07 0.00 -0.05 -0.04 6.97 6.95 1r6rA20 GLN 28 HE22 0.04 0.04 -0.02 -0.04 7.69 7.72 1r6rA20 LEU 29 H 0.01 0.19 -0.24 -0.55 8.37 7.78 1r6rA20 LEU 29 HA 0.04 0.05 0.49 -0.75 4.35 4.18 1r6rA20 LEU 29 HB2 -0.17 -0.03 0.02 -0.04 1.64 1.42 1r6rA20 LEU 29 HB3 0.07 0.01 0.04 -0.04 1.64 1.72 1r6rA20 LEU 29 HG -0.06 0.21 0.12 -0.04 1.64 1.86 1r6rA20 LEU 29 HD13 -0.51 -0.00 -0.22 -0.04 0.93 0.16 1r6rA20 LEU 29 HD23 0.17 -0.03 0.01 -0.04 0.89 1.00 1r6rA20 THR 30 H -0.06 0.34 -0.32 -0.55 8.28 7.69 1r6rA20 THR 30 HA -0.33 0.03 0.36 -0.75 4.39 3.70 1r6rA20 THR 30 HB -0.00 0.14 0.16 -0.04 4.32 4.58 1r6rA20 THR 30 HG23 0.05 -0.00 -0.04 -0.04 1.22 1.19 1r6rA20 LYS 31 H 0.07 0.38 -0.32 -0.55 8.42 8.00 1r6rA20 LYS 31 HA 0.11 0.17 0.72 -0.75 4.32 4.55 1r6rA20 LYS 31 HB2 0.04 -0.00 0.04 -0.04 1.87 1.91 1r6rA20 LYS 31 HB3 0.05 -0.01 -0.00 -0.04 1.79 1.78 1r6rA20 LYS 31 HG2 0.04 0.16 0.07 -0.04 1.46 1.69 1r6rA20 LYS 31 HG3 0.06 0.12 0.05 -0.04 1.46 1.64 1r6rA20 LYS 31 HD2 0.03 -0.07 -0.04 -0.04 1.69 1.57 1r6rA20 LYS 31 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.59 1r6rA20 LYS 31 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 1r6rA20 LYS 31 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 1r6rA20 ARG 32 H 0.12 0.24 -0.11 -0.55 8.46 8.15 1r6rA20 ARG 32 HA 0.06 0.14 0.58 -0.75 4.34 4.36 1r6rA20 ARG 32 HB2 0.06 0.19 0.15 -0.04 1.90 2.26 1r6rA20 ARG 32 HB3 0.09 -0.09 0.12 -0.04 1.80 1.88 1r6rA20 ARG 32 HG2 0.07 -0.08 -0.05 -0.04 1.67 1.56 1r6rA20 ARG 32 HG3 0.05 0.03 0.10 -0.04 1.67 1.81 1r6rA20 ARG 32 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 1r6rA20 ARG 32 HD3 0.05 0.04 -0.02 -0.04 3.22 3.25 1r6rA20 PHE 33 H 0.40 0.56 -0.13 -0.55 8.34 8.62 1r6rA20 PHE 33 HA -0.02 0.04 0.65 -0.75 4.62 4.54 1r6rA20 PHE 33 HB2 -0.05 -0.14 0.16 -0.04 3.15 3.07 1r6rA20 PHE 33 HB3 -0.07 0.16 0.16 -0.04 3.06 3.27 1r6rA20 PHE 33 HD2 -0.07 -0.04 -0.06 -0.04 7.28 7.07 1r6rA20 PHE 33 HE2 -0.06 0.12 0.04 -0.04 7.38 7.43 1r6rA20 PHE 33 HZ -0.05 0.05 -0.02 -0.04 7.32 7.26 1r6rA20 SER 34 H -0.01 0.26 -0.85 -0.55 8.46 7.31 1r6rA20 SER 34 HA -0.59 0.11 0.60 -0.75 4.49 3.85 1r6rA20 SER 34 HB2 -0.05 0.18 0.03 -0.04 3.95 4.08 1r6rA20 SER 34 HB3 -0.12 -0.00 0.18 -0.04 3.93 3.95 1r6rA20 LEU 35 H -0.14 -0.01 -0.66 -0.55 8.37 7.01 1r6rA20 LEU 35 HA -0.07 0.25 0.80 -0.75 4.35 4.57 1r6rA20 LEU 35 HB2 -0.03 -0.01 0.01 -0.04 1.64 1.57 1r6rA20 LEU 35 HB3 -0.03 0.01 0.04 -0.04 1.64 1.62 1r6rA20 LEU 35 HG -0.03 -0.02 -0.36 -0.04 1.64 1.18 1r6rA20 LEU 35 HD13 0.00 0.05 0.03 -0.04 0.93 0.97 1r6rA20 LEU 35 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1r6rA20 GLY 36 H -0.14 -0.09 -0.02 -0.55 8.43 7.63 1r6rA20 GLY 36 HA2 -0.08 0.06 0.20 -0.51 4.01 3.68 1r6rA20 GLY 36 HA3 -0.05 0.26 0.79 -0.51 4.01 4.50 1r6rA20 MET 37 H -0.12 0.14 0.18 -0.55 8.47 8.13 1r6rA20 MET 37 HA 0.02 0.07 0.45 -0.75 4.52 4.31 1r6rA20 MET 37 HB2 0.09 0.00 0.21 -0.04 2.15 2.40 1r6rA20 MET 37 HB3 0.08 0.09 0.31 -0.04 2.03 2.47 1r6rA20 MET 37 HG2 0.18 0.03 -0.09 -0.04 2.63 2.70 1r6rA20 MET 37 HG3 0.09 -0.00 -0.05 -0.04 2.56 2.56 1r6rA20 MET 37 HE3 0.09 0.02 -0.00 -0.04 2.10 2.16 1r6rA20 LEU 38 H -0.01 0.18 0.05 -0.55 8.37 8.04 1r6rA20 LEU 38 HA 0.03 0.03 0.31 -0.75 4.35 3.97 1r6rA20 LEU 38 HB2 0.02 0.10 0.05 -0.04 1.64 1.77 1r6rA20 LEU 38 HB3 0.09 -0.06 0.05 -0.04 1.64 1.68 1r6rA20 LEU 38 HG -0.02 0.10 -0.06 -0.04 1.64 1.62 1r6rA20 LEU 38 HD13 -0.09 0.01 0.06 -0.04 0.93 0.87 1r6rA20 LEU 38 HD23 -0.09 -0.07 -0.27 -0.04 0.89 0.42 1r6rA20 GLN 39 H -0.03 -0.10 -1.26 -0.55 8.47 6.54 1r6rA20 GLN 39 HA -0.02 0.14 0.55 -0.75 4.36 4.27 1r6rA20 GLN 39 HB2 -0.05 -0.09 -0.06 -0.04 2.15 1.91 1r6rA20 GLN 39 HB3 -0.03 0.09 0.04 -0.04 2.02 2.08 1r6rA20 GLN 39 HG2 -0.02 0.02 -0.11 -0.04 2.40 2.24 1r6rA20 GLN 39 HG3 -0.02 0.02 0.04 -0.04 2.39 2.39 1r6rA20 GLN 39 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 1r6rA20 GLN 39 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 1r6rA20 GLY 40 H -0.01 0.26 -0.12 -0.55 8.43 8.01 1r6rA20 GLY 40 HA2 -0.01 0.07 0.42 -0.51 4.01 3.98 1r6rA20 GLY 40 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 1r6rA20 ARG 41 H -0.01 0.11 0.17 -0.55 8.46 8.19 1r6rA20 ARG 41 HA 0.00 -0.00 0.33 -0.75 4.34 3.92 1r6rA20 ARG 41 HB2 0.02 0.11 -0.05 -0.04 1.90 1.93 1r6rA20 ARG 41 HB3 0.02 0.16 0.09 -0.04 1.80 2.03 1r6rA20 ARG 41 HG2 0.04 -0.15 0.10 -0.04 1.67 1.63 1r6rA20 ARG 41 HG3 0.02 -0.00 0.17 -0.04 1.67 1.82 1r6rA20 ARG 41 HD2 0.01 0.14 -0.15 -0.04 3.22 3.18 1r6rA20 ARG 41 HD3 0.04 -0.09 0.00 -0.04 3.22 3.13 1r6rA20 GLY 42 H 0.01 -0.11 0.12 -0.55 8.43 7.90 1r6rA20 GLY 42 HA2 -0.00 0.24 0.74 -0.51 4.01 4.47 1r6rA20 GLY 42 HA3 -0.00 -0.01 0.33 -0.51 4.01 3.81 1r6rA20 PRO 43 HA -0.04 0.27 0.64 -0.51 4.44 4.81 1r6rA20 PRO 43 HB2 -0.01 -0.21 0.09 -0.04 2.28 2.11 1r6rA20 PRO 43 HB3 -0.02 0.16 0.11 -0.04 2.02 2.24 1r6rA20 PRO 43 HG2 0.02 -0.10 0.18 -0.04 2.03 2.10 1r6rA20 PRO 43 HG3 0.01 0.17 0.12 -0.04 2.03 2.28 1r6rA20 PRO 43 HD2 0.02 -0.08 0.30 -0.04 3.68 3.88 1r6rA20 PRO 43 HD3 0.00 0.25 0.23 -0.04 3.65 4.09 1r6rA20 LEU 44 H 0.03 0.13 0.15 -0.55 8.37 8.13 1r6rA20 LEU 44 HA 0.08 -0.02 0.30 -0.75 4.35 3.96 1r6rA20 LEU 44 HB2 0.04 0.08 -0.26 -0.04 1.64 1.45 1r6rA20 LEU 44 HB3 0.03 0.35 -0.12 -0.04 1.64 1.86 1r6rA20 LEU 44 HG 0.13 -0.11 0.10 -0.04 1.64 1.71 1r6rA20 LEU 44 HD13 0.06 0.01 -0.16 -0.04 0.93 0.80 1r6rA20 LEU 44 HD23 0.09 0.01 -0.15 -0.04 0.89 0.80 1r6rA20 LYS 45 H 0.03 0.00 -0.64 -0.55 8.42 7.26 1r6rA20 LYS 45 HA 0.10 0.16 0.64 -0.75 4.32 4.46 1r6rA20 LYS 45 HB2 0.08 0.01 0.02 -0.04 1.87 1.94 1r6rA20 LYS 45 HB3 -0.18 0.20 0.02 -0.04 1.79 1.78 1r6rA20 LYS 45 HG2 0.03 -0.19 0.04 -0.04 1.46 1.29 1r6rA20 LYS 45 HG3 0.12 0.02 -0.20 -0.04 1.46 1.36 1r6rA20 LYS 45 HD2 0.02 0.03 -0.02 -0.04 1.69 1.69 1r6rA20 LYS 45 HD3 -0.02 0.05 -0.04 -0.04 1.68 1.63 1r6rA20 LYS 45 HE2 -0.10 -0.07 0.04 -0.04 2.99 2.82 1r6rA20 LYS 45 HE3 -0.07 0.05 0.02 -0.04 2.99 2.95 1r6rA20 LEU 46 H 0.09 0.05 -0.06 -0.55 8.37 7.90 1r6rA20 LEU 46 HA 0.09 0.11 0.28 -0.75 4.35 4.08 1r6rA20 LEU 46 HB2 0.10 -0.10 0.05 -0.04 1.64 1.65 1r6rA20 LEU 46 HB3 0.12 0.07 -0.10 -0.04 1.64 1.69 1r6rA20 LEU 46 HG 0.06 0.06 0.01 -0.04 1.64 1.73 1r6rA20 LEU 46 HD13 0.05 0.02 0.02 -0.04 0.93 0.99 1r6rA20 LEU 46 HD23 0.06 -0.01 0.04 -0.04 0.89 0.93 1r6rA20 PHE 47 H 0.25 0.07 -0.61 -0.55 8.34 7.50 1r6rA20 PHE 47 HA 0.04 0.06 0.47 -0.75 4.62 4.43 1r6rA20 PHE 47 HB2 0.03 -0.00 0.01 -0.04 3.15 3.15 1r6rA20 PHE 47 HB3 0.05 0.05 0.04 -0.04 3.06 3.16 1r6rA20 PHE 47 HD2 0.03 -0.02 -0.00 -0.04 7.28 7.24 1r6rA20 PHE 47 HE2 0.05 -0.02 -0.05 -0.04 7.38 7.32 1r6rA20 PHE 47 HZ 0.24 0.09 -0.06 -0.04 7.32 7.56 1r6rA20 MET 48 H 0.07 0.11 -0.05 -0.55 8.47 8.06 1r6rA20 MET 48 HA -0.40 0.03 0.38 -0.75 4.52 3.78 1r6rA20 MET 48 HB2 0.10 0.04 0.27 -0.04 2.15 2.52 1r6rA20 MET 48 HB3 0.36 0.01 0.12 -0.04 2.03 2.47 1r6rA20 MET 48 HG2 0.24 0.04 0.00 -0.04 2.63 2.86 1r6rA20 MET 48 HG3 0.01 -0.00 0.05 -0.04 2.56 2.59 1r6rA20 MET 48 HE3 -0.02 -0.03 0.01 -0.04 2.10 2.02 1r6rA20 ALA 49 H 0.16 0.65 -0.04 -0.55 8.40 8.63 1r6rA20 ALA 49 HA -0.30 0.04 0.29 -0.75 4.34 3.61 1r6rA20 ALA 49 HB3 0.11 0.02 -0.08 -0.04 1.41 1.42 1r6rA20 LEU 50 H -0.02 0.35 -0.43 -0.55 8.37 7.74 1r6rA20 LEU 50 HA 0.02 0.02 0.39 -0.75 4.35 4.02 1r6rA20 LEU 50 HB2 0.05 0.24 0.23 -0.04 1.64 2.11 1r6rA20 LEU 50 HB3 0.04 -0.01 0.23 -0.04 1.64 1.85 1r6rA20 LEU 50 HG 0.05 -0.04 -0.11 -0.04 1.64 1.50 1r6rA20 LEU 50 HD13 0.05 0.00 0.03 -0.04 0.93 0.97 1r6rA20 LEU 50 HD23 0.09 -0.02 -0.00 -0.04 0.89 0.92 1r6rA20 VAL 51 H -0.17 0.56 0.05 -0.55 8.24 8.13 1r6rA20 VAL 51 HA -0.11 -0.05 0.37 -0.75 4.13 3.59 1r6rA20 VAL 51 HB -0.35 0.13 0.13 -0.04 2.12 1.99 1r6rA20 VAL 51 HG13 -0.17 -0.01 -0.06 -0.04 0.97 0.69 1r6rA20 VAL 51 HG23 -0.03 -0.03 0.06 -0.04 0.95 0.91 1r6rA20 ALA 52 H -0.27 0.68 -0.34 -0.55 8.40 7.92 1r6rA20 ALA 52 HA -0.51 0.01 0.36 -0.75 4.34 3.45 1r6rA20 ALA 52 HB3 -0.58 0.03 0.02 -0.04 1.41 0.84 1r6rA20 PHE 53 H -0.26 0.76 -0.03 -0.55 8.34 8.26 1r6rA20 PHE 53 HA -0.35 0.02 0.37 -0.75 4.62 3.91 1r6rA20 PHE 53 HB2 -0.18 0.02 0.16 -0.04 3.15 3.11 1r6rA20 PHE 53 HB3 -0.17 0.15 0.29 -0.04 3.06 3.28 1r6rA20 PHE 53 HD2 -0.03 -0.00 0.02 -0.04 7.28 7.23 1r6rA20 PHE 53 HE2 -0.00 0.00 -0.03 -0.04 7.38 7.31 1r6rA20 PHE 53 HZ -0.00 0.01 -0.03 -0.04 7.32 7.25 1r6rA20 LEU 54 H -0.14 0.51 -0.08 -0.55 8.37 8.11 1r6rA20 LEU 54 HA -0.43 0.01 0.43 -0.75 4.35 3.60 1r6rA20 LEU 54 HB2 -0.13 0.11 0.15 -0.04 1.64 1.73 1r6rA20 LEU 54 HB3 -0.14 -0.03 -0.01 -0.04 1.64 1.42 1r6rA20 LEU 54 HG -0.05 -0.06 0.01 -0.04 1.64 1.51 1r6rA20 LEU 54 HD13 -0.16 -0.00 0.03 -0.04 0.93 0.76 1r6rA20 LEU 54 HD23 0.00 0.07 0.02 -0.04 0.89 0.94 1r6rA20 ARG 55 H -0.28 0.55 -0.37 -0.55 8.46 7.81 1r6rA20 ARG 55 HA -0.09 -0.12 0.52 -0.75 4.34 3.90 1r6rA20 ARG 55 HB2 -0.19 0.06 0.13 -0.04 1.90 1.86 1r6rA20 ARG 55 HB3 -0.24 0.08 0.17 -0.04 1.80 1.76 1r6rA20 ARG 55 HG2 -0.04 -0.02 0.17 -0.04 1.67 1.74 1r6rA20 ARG 55 HG3 -0.10 -0.06 0.02 -0.04 1.67 1.49 1r6rA20 ARG 55 HD2 0.13 -0.06 -0.02 -0.04 3.22 3.23 1r6rA20 ARG 55 HD3 0.34 0.10 -0.15 -0.04 3.22 3.47 1r6rA20 PHE 56 H -0.13 0.41 -0.59 -0.55 8.34 7.46 1r6rA20 PHE 56 HA -0.08 0.10 0.73 -0.75 4.62 4.62 1r6rA20 PHE 56 HB2 -0.09 0.17 0.21 -0.04 3.15 3.40 1r6rA20 PHE 56 HB3 -0.04 -0.08 0.05 -0.04 3.06 2.94 1r6rA20 PHE 56 HD2 -0.02 0.03 -0.35 -0.04 7.28 6.89 1r6rA20 PHE 56 HE2 -0.09 -0.04 -0.09 -0.04 7.38 7.11 1r6rA20 PHE 56 HZ -0.13 -0.06 -0.08 -0.04 7.32 7.02 1r6rA20 LEU 57 H -0.14 0.20 0.03 -0.55 8.37 7.91 1r6rA20 LEU 57 HA -0.06 0.18 0.85 -0.75 4.35 4.57 1r6rA20 LEU 57 HB2 -0.28 -0.05 0.12 -0.04 1.64 1.38 1r6rA20 LEU 57 HB3 -0.15 -0.03 0.06 -0.04 1.64 1.49 1r6rA20 LEU 57 HG -0.42 0.28 0.05 -0.04 1.64 1.51 1r6rA20 LEU 57 HD13 -0.83 -0.03 -0.05 -0.04 0.93 -0.03 1r6rA20 LEU 57 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 1r6rA20 THR 58 H -0.13 0.34 0.28 -0.55 8.28 8.23 1r6rA20 THR 58 HA -0.06 0.18 0.70 -0.75 4.39 4.46 1r6rA20 THR 58 HB -0.10 -0.05 -0.02 -0.04 4.32 4.11 1r6rA20 THR 58 HG23 -0.06 -0.01 -0.03 -0.04 1.22 1.09 1r6rA20 ILE 59 H -0.10 0.47 0.33 -0.55 8.25 8.41 1r6rA20 ILE 59 HA -0.10 -0.08 0.25 -0.75 4.18 3.50 1r6rA20 ILE 59 HB -0.06 0.20 -0.08 -0.04 1.89 1.91 1r6rA20 ILE 59 HG12 -0.02 -0.04 -0.01 -0.04 1.49 1.38 1r6rA20 ILE 59 HG13 -0.02 0.06 0.17 -0.04 1.21 1.37 1r6rA20 ILE 59 HG23 -0.09 -0.03 0.08 -0.04 0.93 0.86 1r6rA20 ILE 59 HD13 -0.03 -0.01 -0.47 -0.04 0.88 0.33 1r6rA20 PRO 60 HA -0.07 0.24 0.61 -0.51 4.44 4.71 1r6rA20 PRO 60 HB2 -0.06 -0.13 0.15 -0.04 2.28 2.21 1r6rA20 PRO 60 HB3 -0.06 0.11 -0.05 -0.04 2.02 1.98 1r6rA20 PRO 60 HG2 -0.09 -0.06 0.02 -0.04 2.03 1.86 1r6rA20 PRO 60 HG3 -0.09 0.07 -0.07 -0.04 2.03 1.89 1r6rA20 PRO 60 HD2 -0.12 0.01 -0.23 -0.04 3.68 3.30 1r6rA20 PRO 60 HD3 -0.12 0.21 -0.07 -0.04 3.65 3.63 1r6rA20 PRO 61 HA -0.09 -0.05 0.42 -0.51 4.44 4.21 1r6rA20 PRO 61 HB2 -0.19 0.01 -0.02 -0.04 2.28 2.04 1r6rA20 PRO 61 HB3 -0.23 0.02 0.01 -0.04 2.02 1.78 1r6rA20 PRO 61 HG2 -0.14 0.02 0.07 -0.04 2.03 1.93 1r6rA20 PRO 61 HG3 -0.21 0.07 -0.01 -0.04 2.03 1.84 1r6rA20 PRO 61 HD2 -0.10 0.29 0.02 -0.04 3.68 3.85 1r6rA20 PRO 61 HD3 -0.13 0.01 -0.62 -0.04 3.65 2.87 1r6rA20 THR 62 H -0.03 0.09 0.22 -0.55 8.28 8.01 1r6rA20 THR 62 HA -0.03 0.11 0.27 -0.75 4.39 3.99 1r6rA20 THR 62 HB -0.00 0.10 0.14 -0.04 4.32 4.51 1r6rA20 THR 62 HG23 0.00 -0.11 -0.14 -0.04 1.22 0.93 1r6rA20 ALA 63 H -0.02 0.87 0.19 -0.55 8.40 8.90 1r6rA20 ALA 63 HA -0.02 0.12 0.42 -0.75 4.34 4.11 1r6rA20 ALA 63 HB3 -0.01 0.02 0.25 -0.04 1.41 1.63 1r6rA20 GLY 64 H -0.00 0.02 -0.18 -0.55 8.43 7.72 1r6rA20 GLY 64 HA2 0.00 0.12 0.36 -0.51 4.01 3.98 1r6rA20 GLY 64 HA3 -0.01 0.01 0.22 -0.51 4.01 3.73 1r6rA20 ILE 65 H 0.03 0.06 -0.35 -0.55 8.25 7.43 1r6rA20 ILE 65 HA 0.26 -0.01 0.28 -0.75 4.18 3.96 1r6rA20 ILE 65 HB -0.05 0.30 -0.10 -0.04 1.89 2.01 1r6rA20 ILE 65 HG12 0.04 -0.17 0.03 -0.04 1.49 1.35 1r6rA20 ILE 65 HG13 0.01 -0.01 0.07 -0.04 1.21 1.24 1r6rA20 ILE 65 HG23 -0.10 0.01 -0.07 -0.04 0.93 0.72 1r6rA20 ILE 65 HD13 0.28 0.00 -0.03 -0.04 0.88 1.10 1r6rA20 LEU 66 H -0.00 0.34 -0.41 -0.55 8.37 7.75 1r6rA20 LEU 66 HA -0.03 0.09 0.56 -0.75 4.35 4.21 1r6rA20 LEU 66 HB2 -0.02 0.08 0.17 -0.04 1.64 1.83 1r6rA20 LEU 66 HB3 -0.02 0.01 0.00 -0.04 1.64 1.59 1r6rA20 LEU 66 HG -0.11 0.03 -0.01 -0.04 1.64 1.50 1r6rA20 LEU 66 HD13 -0.38 -0.01 -0.09 -0.04 0.93 0.41 1r6rA20 LEU 66 HD23 -0.11 -0.02 -0.13 -0.04 0.89 0.59 1r6rA20 LYS 67 H 0.04 0.62 0.13 -0.55 8.42 8.66 1r6rA20 LYS 67 HA 0.07 0.05 0.36 -0.75 4.32 4.04 1r6rA20 LYS 67 HB2 0.03 -0.00 0.14 -0.04 1.87 1.99 1r6rA20 LYS 67 HB3 0.03 0.00 -0.03 -0.04 1.79 1.75 1r6rA20 LYS 67 HG2 0.02 -0.00 0.06 -0.04 1.46 1.50 1r6rA20 LYS 67 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.36 1r6rA20 LYS 67 HD2 0.04 0.03 0.05 -0.04 1.69 1.77 1r6rA20 LYS 67 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1r6rA20 LYS 67 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1r6rA20 LYS 67 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1r6rA20 ARG 68 H 0.09 0.71 -0.25 -0.55 8.46 8.46 1r6rA20 ARG 68 HA 0.02 0.09 0.40 -0.75 4.34 4.11 1r6rA20 ARG 68 HB2 -0.16 -0.07 -0.04 -0.04 1.90 1.59 1r6rA20 ARG 68 HB3 -0.04 0.04 0.02 -0.04 1.80 1.78 1r6rA20 ARG 68 HG2 0.24 0.17 0.03 -0.04 1.67 2.07 1r6rA20 ARG 68 HG3 0.18 -0.06 -0.42 -0.04 1.67 1.33 1r6rA20 ARG 68 HD2 -0.20 -0.07 -0.24 -0.04 3.22 2.66 1r6rA20 ARG 68 HD3 0.23 -0.07 -0.13 -0.04 3.22 3.21 1r6rA20 TRP 69 H 0.36 0.23 -0.50 -0.55 7.97 7.52 1r6rA20 TRP 69 HA 0.09 -0.10 0.37 -0.75 4.62 4.22 1r6rA20 TRP 69 HB2 0.05 0.21 0.45 -0.04 3.23 3.90 1r6rA20 TRP 69 HB3 0.03 0.09 0.09 -0.04 3.23 3.40 1r6rA20 TRP 69 HD1 0.03 0.02 -0.06 -0.04 7.22 7.17 1r6rA20 TRP 69 HE1 0.02 -0.00 -0.01 -0.04 10.20 10.17 1r6rA20 TRP 69 HE3 0.16 0.07 0.07 -0.04 7.59 7.84 1r6rA20 TRP 69 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.42 1r6rA20 TRP 69 HZ3 -0.10 -0.07 -0.02 -0.04 7.13 6.90 1r6rA20 TRP 69 HH2 -0.04 -0.01 -0.02 -0.04 7.19 7.08 1r6rA20 GLY 70 H 0.19 0.33 -0.60 -0.55 8.43 7.80 1r6rA20 GLY 70 HA2 -0.01 0.11 0.79 -0.51 4.01 4.39 1r6rA20 GLY 70 HA3 0.07 0.01 0.31 -0.51 4.01 3.89 1r6rA20 THR 71 H 0.01 0.43 -0.29 -0.55 8.28 7.88 1r6rA20 THR 71 HA 0.01 0.12 0.57 -0.75 4.39 4.34 1r6rA20 THR 71 HB 0.04 0.09 -0.36 -0.04 4.32 4.05 1r6rA20 THR 71 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1r6rA20 ILE 72 H -0.03 0.06 -0.02 -0.55 8.25 7.71 1r6rA20 ILE 72 HA 0.04 0.20 0.78 -0.75 4.18 4.45 1r6rA20 ILE 72 HB -0.00 -0.15 0.19 -0.04 1.89 1.90 1r6rA20 ILE 72 HG12 -0.11 0.29 0.08 -0.04 1.49 1.71 1r6rA20 ILE 72 HG13 -0.08 0.03 0.00 -0.04 1.21 1.12 1r6rA20 ILE 72 HG23 -0.07 0.02 -0.16 -0.04 0.93 0.68 1r6rA20 ILE 72 HD13 -0.06 -0.05 0.12 -0.04 0.88 0.85 1r6rA20 LYS 73 H -0.01 -0.04 0.18 -0.55 8.42 8.00 1r6rA20 LYS 73 HA -0.01 0.36 0.91 -0.75 4.32 4.84 1r6rA20 LYS 73 HB2 0.02 0.09 0.01 -0.04 1.87 1.95 1r6rA20 LYS 73 HB3 0.01 -0.20 0.10 -0.04 1.79 1.65 1r6rA20 LYS 73 HG2 0.00 -0.14 -0.01 -0.04 1.46 1.27 1r6rA20 LYS 73 HG3 -0.01 -0.04 0.10 -0.04 1.46 1.46 1r6rA20 LYS 73 HD2 0.01 0.04 0.07 -0.04 1.69 1.77 1r6rA20 LYS 73 HD3 0.01 0.11 -0.00 -0.04 1.68 1.75 1r6rA20 LYS 73 HE2 -0.00 0.13 0.04 -0.04 2.99 3.12 1r6rA20 LYS 73 HE3 -0.01 -0.12 0.06 -0.04 2.99 2.88 1r6rA20 LYS 74 H -0.05 -0.01 0.15 -0.55 8.42 7.96 1r6rA20 LYS 74 HA -0.13 0.03 0.44 -0.75 4.32 3.90 1r6rA20 LYS 74 HB2 -0.06 0.23 0.32 -0.04 1.87 2.32 1r6rA20 LYS 74 HB3 -0.10 0.02 0.07 -0.04 1.79 1.75 1r6rA20 LYS 74 HG2 -0.07 0.05 -0.82 -0.04 1.46 0.58 1r6rA20 LYS 74 HG3 -0.09 0.09 -0.13 -0.04 1.46 1.29 1r6rA20 LYS 74 HD2 -0.19 -0.22 0.07 -0.04 1.69 1.30 1r6rA20 LYS 74 HD3 -0.16 0.02 -0.11 -0.04 1.68 1.40 1r6rA20 LYS 74 HE2 -0.22 -0.04 0.03 -0.04 2.99 2.72 1r6rA20 LYS 74 HE3 -0.53 0.01 0.09 -0.04 2.99 2.52 1r6rA20 SER 75 H -0.03 0.84 -0.37 -0.55 8.46 8.35 1r6rA20 SER 75 HA -0.02 0.09 0.40 -0.75 4.49 4.21 1r6rA20 SER 75 HB2 -0.01 0.06 0.04 -0.04 3.95 4.00 1r6rA20 SER 75 HB3 -0.02 0.12 0.15 -0.04 3.93 4.14 1r6rA20 LYS 76 H -0.01 0.07 -0.25 -0.55 8.42 7.67 1r6rA20 LYS 76 HA -0.01 0.19 0.41 -0.75 4.32 4.16 1r6rA20 LYS 76 HB2 0.02 -0.16 0.01 -0.04 1.87 1.69 1r6rA20 LYS 76 HB3 0.02 0.06 -0.07 -0.04 1.79 1.76 1r6rA20 LYS 76 HG2 -0.00 0.01 -0.11 -0.04 1.46 1.32 1r6rA20 LYS 76 HG3 0.01 0.02 -0.06 -0.04 1.46 1.39 1r6rA20 LYS 76 HD2 0.00 0.17 -0.08 -0.04 1.69 1.74 1r6rA20 LYS 76 HD3 0.02 -0.07 -0.13 -0.04 1.68 1.46 1r6rA20 LYS 76 HE2 0.00 -0.13 -0.31 -0.04 2.99 2.52 1r6rA20 LYS 76 HE3 -0.01 -0.09 -0.05 -0.04 2.99 2.80 1r6rA20 ALA 77 H -0.02 -0.09 -0.44 -0.55 8.40 7.31 1r6rA20 ALA 77 HA 0.03 0.11 0.49 -0.75 4.34 4.21 1r6rA20 ALA 77 HB3 -0.07 0.00 0.14 -0.04 1.41 1.44 1r6rA20 ILE 78 H -0.04 0.84 0.11 -0.55 8.25 8.61 1r6rA20 ILE 78 HA 0.00 0.02 0.40 -0.75 4.18 3.85 1r6rA20 ILE 78 HB -0.03 0.10 0.16 -0.04 1.89 2.09 1r6rA20 ILE 78 HG12 -0.04 0.00 0.05 -0.04 1.49 1.47 1r6rA20 ILE 78 HG13 -0.08 -0.15 0.15 -0.04 1.21 1.10 1r6rA20 ILE 78 HG23 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1r6rA20 ILE 78 HD13 -0.05 0.00 -0.12 -0.04 0.88 0.67 1r6rA20 ASN 79 H -0.02 0.41 -0.33 -0.55 8.53 8.05 1r6rA20 ASN 79 HA -0.02 0.03 0.41 -0.75 4.76 4.42 1r6rA20 ASN 79 HB2 -0.02 0.17 0.22 -0.04 2.88 3.20 1r6rA20 ASN 79 HB3 -0.04 -0.01 0.01 -0.04 2.79 2.71 1r6rA20 ASN 79 HD21 -0.02 0.26 0.03 -0.04 7.03 7.26 1r6rA20 ASN 79 HD22 -0.01 -0.07 0.02 -0.04 7.74 7.64 1r6rA20 VAL 80 H -0.04 0.31 -0.45 -0.55 8.24 7.51 1r6rA20 VAL 80 HA -0.24 0.02 0.45 -0.75 4.13 3.61 1r6rA20 VAL 80 HB -0.02 0.17 0.40 -0.04 2.12 2.63 1r6rA20 VAL 80 HG13 -0.06 -0.06 -0.05 -0.04 0.97 0.76 1r6rA20 VAL 80 HG23 -0.10 -0.03 -0.03 -0.04 0.95 0.75 1r6rA20 LEU 81 H 0.05 0.77 0.02 -0.55 8.37 8.66 1r6rA20 LEU 81 HA 0.49 -0.03 0.38 -0.75 4.35 4.43 1r6rA20 LEU 81 HB2 0.09 0.12 0.20 -0.04 1.64 2.01 1r6rA20 LEU 81 HB3 0.12 0.03 -0.00 -0.04 1.64 1.75 1r6rA20 LEU 81 HG 0.27 -0.04 0.05 -0.04 1.64 1.88 1r6rA20 LEU 81 HD13 0.14 0.00 -0.01 -0.04 0.93 1.02 1r6rA20 LEU 81 HD23 0.14 0.01 -0.01 -0.04 0.89 0.99 1r6rA20 ARG 82 H 0.03 0.50 -0.40 -0.55 8.46 8.03 1r6rA20 ARG 82 HA 0.05 0.02 0.47 -0.75 4.34 4.12 1r6rA20 ARG 82 HB2 0.01 0.10 0.14 -0.04 1.90 2.12 1r6rA20 ARG 82 HB3 -0.01 0.14 0.18 -0.04 1.80 2.07 1r6rA20 ARG 82 HG2 0.00 -0.00 -0.02 -0.04 1.67 1.61 1r6rA20 ARG 82 HG3 0.02 -0.06 0.07 -0.04 1.67 1.66 1r6rA20 ARG 82 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 1r6rA20 ARG 82 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1r6rA20 GLY 83 H -0.06 0.65 -0.06 -0.55 8.43 8.41 1r6rA20 GLY 83 HA2 -0.04 0.00 0.45 -0.51 4.01 3.91 1r6rA20 GLY 83 HA3 -0.14 0.06 0.38 -0.51 4.01 3.79 1r6rA20 PHE 84 H -0.04 0.66 -0.23 -0.55 8.34 8.18 1r6rA20 PHE 84 HA 0.04 -0.03 0.41 -0.75 4.62 4.29 1r6rA20 PHE 84 HB2 0.06 0.22 0.22 -0.04 3.15 3.60 1r6rA20 PHE 84 HB3 0.08 -0.02 -0.00 -0.04 3.06 3.08 1r6rA20 PHE 84 HD2 0.05 -0.01 -0.08 -0.04 7.28 7.19 1r6rA20 PHE 84 HE2 0.01 -0.06 -0.08 -0.04 7.38 7.22 1r6rA20 PHE 84 HZ 0.00 -0.15 -0.05 -0.04 7.32 7.08 1r6rA20 ARG 85 H 0.17 0.49 -0.21 -0.55 8.46 8.36 1r6rA20 ARG 85 HA 0.09 -0.00 0.40 -0.75 4.34 4.08 1r6rA20 ARG 85 HB2 0.08 0.05 0.19 -0.04 1.90 2.18 1r6rA20 ARG 85 HB3 0.06 0.21 0.20 -0.04 1.80 2.22 1r6rA20 ARG 85 HG2 0.04 -0.06 0.10 -0.04 1.67 1.70 1r6rA20 ARG 85 HG3 0.04 -0.01 0.04 -0.04 1.67 1.70 1r6rA20 ARG 85 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.17 1r6rA20 ARG 85 HD3 0.03 0.07 -0.07 -0.04 3.22 3.21 1r6rA20 LYS 86 H 0.06 0.42 -0.32 -0.55 8.42 8.03 1r6rA20 LYS 86 HA 0.03 0.04 0.53 -0.75 4.32 4.17 1r6rA20 LYS 86 HB2 0.02 0.10 0.16 -0.04 1.87 2.11 1r6rA20 LYS 86 HB3 0.01 0.05 0.08 -0.04 1.79 1.89 1r6rA20 LYS 86 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 1r6rA20 LYS 86 HG3 0.01 -0.04 0.05 -0.04 1.46 1.45 1r6rA20 LYS 86 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 1r6rA20 LYS 86 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1r6rA20 LYS 86 HE2 0.02 -0.05 0.10 -0.04 2.99 3.02 1r6rA20 LYS 86 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 1r6rA20 GLU 87 H 0.08 0.63 -0.05 -0.55 8.60 8.71 1r6rA20 GLU 87 HA 0.05 0.01 0.45 -0.75 4.29 4.05 1r6rA20 GLU 87 HB2 0.18 0.08 0.28 -0.04 2.09 2.60 1r6rA20 GLU 87 HB3 0.14 -0.06 0.03 -0.04 1.99 2.05 1r6rA20 GLU 87 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 1r6rA20 GLU 87 HG3 0.01 0.18 0.02 -0.04 2.34 2.50 1r6rA20 ILE 88 H 0.10 0.72 -0.14 -0.55 8.25 8.39 1r6rA20 ILE 88 HA 0.05 0.01 0.47 -0.75 4.18 3.96 1r6rA20 ILE 88 HB 0.08 0.23 0.15 -0.04 1.89 2.32 1r6rA20 ILE 88 HG12 0.01 -0.00 -0.00 -0.04 1.49 1.45 1r6rA20 ILE 88 HG13 0.03 -0.04 0.06 -0.04 1.21 1.22 1r6rA20 ILE 88 HG23 0.03 0.04 -0.05 -0.04 0.93 0.91 1r6rA20 ILE 88 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.82 1r6rA20 GLY 89 H 0.04 0.45 -0.22 -0.55 8.43 8.15 1r6rA20 GLY 89 HA2 0.02 0.01 0.41 -0.51 4.01 3.93 1r6rA20 GLY 89 HA3 0.02 0.09 0.34 -0.51 4.01 3.95 1r6rA20 ARG 90 H 0.03 0.37 -0.50 -0.55 8.46 7.82 1r6rA20 ARG 90 HA 0.02 0.02 0.45 -0.75 4.34 4.07 1r6rA20 ARG 90 HB2 0.03 0.19 0.23 -0.04 1.90 2.31 1r6rA20 ARG 90 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 1r6rA20 ARG 90 HG2 0.01 -0.05 0.04 -0.04 1.67 1.64 1r6rA20 ARG 90 HG3 0.02 0.09 0.05 -0.04 1.67 1.79 1r6rA20 ARG 90 HD2 0.02 0.00 -0.06 -0.04 3.22 3.14 1r6rA20 ARG 90 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1r6rA20 MET 91 H 0.03 0.43 -0.17 -0.55 8.47 8.21 1r6rA20 MET 91 HA 0.02 0.01 0.37 -0.75 4.52 4.17 1r6rA20 MET 91 HB2 0.03 0.11 0.25 -0.04 2.15 2.50 1r6rA20 MET 91 HB3 0.02 0.04 0.05 -0.04 2.03 2.10 1r6rA20 MET 91 HG2 0.02 -0.03 0.07 -0.04 2.63 2.64 1r6rA20 MET 91 HG3 0.03 -0.01 0.05 -0.04 2.56 2.58 1r6rA20 MET 91 HE3 0.04 0.00 -0.01 -0.04 2.10 2.09 1r6rA20 LEU 92 H 0.02 0.45 -0.38 -0.55 8.37 7.90 1r6rA20 LEU 92 HA 0.01 0.01 0.37 -0.75 4.35 3.98 1r6rA20 LEU 92 HB2 0.01 0.27 0.18 -0.04 1.64 2.07 1r6rA20 LEU 92 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 1r6rA20 LEU 92 HG 0.01 0.00 0.04 -0.04 1.64 1.65 1r6rA20 LEU 92 HD13 0.01 0.01 -0.10 -0.04 0.93 0.80 1r6rA20 LEU 92 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1r6rA20 ASN 93 H 0.01 0.43 -0.19 -0.55 8.53 8.24 1r6rA20 ASN 93 HA 0.01 -0.04 0.34 -0.75 4.76 4.31 1r6rA20 ASN 93 HB2 0.01 0.10 0.28 -0.04 2.88 3.23 1r6rA20 ASN 93 HB3 0.01 -0.02 0.02 -0.04 2.79 2.76 1r6rA20 ASN 93 HD21 0.01 0.14 0.04 -0.04 7.03 7.18 1r6rA20 ASN 93 HD22 0.01 -0.05 0.01 -0.04 7.74 7.67 1r6rA20 ILE 94 H 0.01 0.29 -0.82 -0.55 8.25 7.17 1r6rA20 ILE 94 HA 0.01 0.04 0.60 -0.75 4.18 4.07 1r6rA20 ILE 94 HB 0.01 0.12 0.13 -0.04 1.89 2.11 1r6rA20 ILE 94 HG12 0.01 -0.07 -0.06 -0.04 1.49 1.33 1r6rA20 ILE 94 HG13 0.01 0.22 0.22 -0.04 1.21 1.62 1r6rA20 ILE 94 HG23 0.01 -0.03 0.04 -0.04 0.93 0.90 1r6rA20 ILE 94 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.77 1r6rA20 LEU 95 H 0.01 0.46 0.12 -0.55 8.37 8.42 1r6rA20 LEU 95 HA 0.00 0.12 0.71 -0.75 4.35 4.43 1r6rA20 LEU 95 HB2 0.00 -0.05 0.18 -0.04 1.64 1.73 1r6rA20 LEU 95 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 1r6rA20 LEU 95 HG 0.01 0.16 0.19 -0.04 1.64 1.96 1r6rA20 LEU 95 HD13 0.00 -0.02 -0.06 -0.04 0.93 0.81 1r6rA20 LEU 95 HD23 0.01 -0.03 -0.22 -0.04 0.89 0.61 1r6rA20 ASN 96 H 0.00 0.24 -0.49 -0.55 8.53 7.74 1r6rA20 ASN 96 HA 0.00 0.13 0.85 -0.75 4.76 4.99 1r6rA20 ASN 96 HB2 0.00 0.21 -0.02 -0.04 2.88 3.03 1r6rA20 ASN 96 HB3 0.00 -0.08 -0.01 -0.04 2.79 2.66 1r6rA20 ASN 96 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.93 1r6rA20 ASN 96 HD22 0.00 -0.03 0.11 -0.04 7.74 7.78 1r6rA20 ARG 97 H 0.00 0.21 -0.18 -0.55 8.46 7.95 1r6rA20 ARG 97 HA 0.00 0.08 0.59 -0.75 4.34 4.26 1r6rA20 ARG 97 HB2 0.00 0.17 0.20 -0.04 1.90 2.23 1r6rA20 ARG 97 HB3 0.00 -0.01 0.26 -0.04 1.80 2.01 1r6rA20 ARG 97 HG2 0.00 -0.04 0.07 -0.04 1.67 1.66 1r6rA20 ARG 97 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 1r6rA20 ARG 97 HD2 0.00 -0.02 0.05 -0.04 3.22 3.21 1r6rA20 ARG 97 HD3 0.00 0.12 0.12 -0.04 3.22 3.42 1r6rA20 ARG 98 H 0.00 0.31 -0.51 -0.55 8.46 7.71 1r6rA20 ARG 98 HA 0.00 0.22 0.80 -0.75 4.34 4.60 1r6rA20 ARG 98 HB2 0.00 -0.05 -0.03 -0.04 1.90 1.78 1r6rA20 ARG 98 HB3 0.00 0.06 -0.15 -0.04 1.80 1.67 1r6rA20 ARG 98 HG2 0.00 0.03 -0.24 -0.04 1.67 1.42 1r6rA20 ARG 98 HG3 0.00 -0.16 0.04 -0.04 1.67 1.51 1r6rA20 ARG 98 HD2 0.00 -0.08 -0.03 -0.04 3.22 3.07 1r6rA20 ARG 98 HD3 0.00 0.12 -0.00 -0.04 3.22 3.30 1r6rA20 ARG 99 H 0.00 0.12 0.09 -0.55 8.46 8.12 1r6rA20 ARG 99 HA 0.00 0.01 0.31 -0.75 4.34 3.91 1r6rA20 ARG 99 HB2 0.00 -0.05 -0.27 -0.04 1.90 1.55 1r6rA20 ARG 99 HB3 0.00 0.21 -0.01 -0.04 1.80 1.96 1r6rA20 ARG 99 HG2 0.00 -0.01 0.18 -0.04 1.67 1.80 1r6rA20 ARG 99 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 1r6rA20 ARG 99 HD2 0.00 -0.04 0.02 -0.04 3.22 3.17 1r6rA20 ARG 99 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 1r6rA20 ARG 100 H 0.00 0.03 -0.61 -0.55 8.46 7.33 1r6rA20 ARG 100 HA 0.00 0.17 0.47 -0.75 4.34 4.22 1r6rA20 ARG 100 HB2 0.00 -0.04 0.02 -0.04 1.90 1.84 1r6rA20 ARG 100 HB3 0.00 0.15 -0.28 -0.04 1.80 1.62 1r6rA20 ARG 100 HG2 0.00 0.27 -0.11 -0.04 1.67 1.79 1r6rA20 ARG 100 HG3 0.00 -0.10 -0.09 -0.04 1.67 1.44 1r6rA20 ARG 100 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 1r6rA20 ARG 100 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17