============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 32 0.840 2.505 5.194 10.861 -99.200 -91.000 HIS 34 0.900 -2.238 9.197 5.167 -99.200 -91.000 HIS 82 0.900 -8.980 -5.962 19.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmrA9 GLY 1 HA2 0.00 -0.16 0.21 -0.51 4.01 3.55 1nmrA9 GLY 1 HA3 0.00 0.01 0.15 -0.51 4.01 3.66 1nmrA9 SER 2 H 0.00 -0.17 0.10 -0.55 8.46 7.84 1nmrA9 SER 2 HA 0.00 0.10 0.36 -0.75 4.49 4.19 1nmrA9 SER 2 HB2 0.00 -0.08 0.16 -0.04 3.95 3.99 1nmrA9 SER 2 HB3 0.00 0.36 -0.16 -0.04 3.93 4.09 1nmrA9 SER 3 H 0.00 -0.07 0.03 -0.55 8.46 7.87 1nmrA9 SER 3 HA 0.00 0.04 0.35 -0.75 4.49 4.13 1nmrA9 SER 3 HB2 0.00 0.14 -0.36 -0.04 3.95 3.69 1nmrA9 SER 3 HB3 0.00 0.04 0.09 -0.04 3.93 4.02 1nmrA9 LEU 4 H 0.00 0.69 0.08 -0.55 8.37 8.59 1nmrA9 LEU 4 HA 0.00 0.10 0.49 -0.75 4.35 4.18 1nmrA9 LEU 4 HB2 0.00 0.09 0.19 -0.04 1.64 1.88 1nmrA9 LEU 4 HB3 0.00 0.01 0.02 -0.04 1.64 1.62 1nmrA9 LEU 4 HG 0.00 0.01 0.05 -0.04 1.64 1.65 1nmrA9 LEU 4 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 1nmrA9 LEU 4 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 1nmrA9 ALA 5 H 0.00 0.15 -0.12 -0.55 8.40 7.88 1nmrA9 ALA 5 HA 0.00 0.11 0.41 -0.75 4.34 4.10 1nmrA9 ALA 5 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1nmrA9 SER 6 H 0.00 0.55 0.09 -0.55 8.46 8.56 1nmrA9 SER 6 HA 0.00 0.09 0.54 -0.75 4.49 4.37 1nmrA9 SER 6 HB2 0.00 0.15 0.15 -0.04 3.95 4.21 1nmrA9 SER 6 HB3 0.00 -0.09 0.12 -0.04 3.93 3.92 1nmrA9 GLN 7 H 0.00 0.40 -0.05 -0.55 8.47 8.27 1nmrA9 GLN 7 HA 0.00 0.12 0.79 -0.75 4.36 4.52 1nmrA9 GLN 7 HB2 0.00 0.06 0.05 -0.04 2.15 2.21 1nmrA9 GLN 7 HB3 0.00 0.01 0.16 -0.04 2.02 2.15 1nmrA9 GLN 7 HG2 0.00 0.00 -0.01 -0.04 2.40 2.35 1nmrA9 GLN 7 HG3 0.00 0.01 0.00 -0.04 2.39 2.36 1nmrA9 GLN 7 HE21 0.00 0.00 -0.05 -0.04 6.97 6.88 1nmrA9 GLN 7 HE22 0.00 -0.01 -0.08 -0.04 7.69 7.56 1nmrA9 GLY 8 H 0.00 0.26 -0.01 -0.55 8.43 8.13 1nmrA9 GLY 8 HA2 0.00 0.21 0.55 -0.51 4.01 4.26 1nmrA9 GLY 8 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 1nmrA9 GLN 9 H 0.00 0.21 0.18 -0.55 8.47 8.31 1nmrA9 GLN 9 HA 0.00 0.18 0.56 -0.75 4.36 4.35 1nmrA9 GLN 9 HB2 0.00 0.02 0.08 -0.04 2.15 2.21 1nmrA9 GLN 9 HB3 0.00 0.04 0.12 -0.04 2.02 2.13 1nmrA9 GLN 9 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 1nmrA9 GLN 9 HG3 0.00 0.03 0.06 -0.04 2.39 2.45 1nmrA9 GLN 9 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 1nmrA9 GLN 9 HE22 0.00 0.02 0.00 -0.04 7.69 7.67 1nmrA9 ASN 10 H 0.00 0.07 -0.22 -0.55 8.53 7.84 1nmrA9 ASN 10 HA 0.00 0.13 0.42 -0.75 4.76 4.56 1nmrA9 ASN 10 HB2 0.00 0.07 0.04 -0.04 2.88 2.95 1nmrA9 ASN 10 HB3 0.00 0.04 0.07 -0.04 2.79 2.87 1nmrA9 ASN 10 HD21 0.00 0.04 -0.05 -0.04 7.03 6.98 1nmrA9 ASN 10 HD22 0.00 0.05 -0.03 -0.04 7.74 7.72 1nmrA9 LEU 11 H 0.00 0.22 -0.51 -0.55 8.37 7.54 1nmrA9 LEU 11 HA 0.00 0.10 0.39 -0.75 4.35 4.09 1nmrA9 LEU 11 HB2 0.00 0.09 0.06 -0.04 1.64 1.75 1nmrA9 LEU 11 HB3 0.00 0.03 -0.01 -0.04 1.64 1.63 1nmrA9 LEU 11 HG 0.00 -0.15 0.03 -0.04 1.64 1.48 1nmrA9 LEU 11 HD13 0.00 -0.01 0.06 -0.04 0.93 0.95 1nmrA9 LEU 11 HD23 0.00 0.01 0.02 -0.04 0.89 0.89 1nmrA9 SER 12 H 0.00 0.22 -0.18 -0.55 8.46 7.95 1nmrA9 SER 12 HA 0.00 0.12 0.57 -0.75 4.49 4.43 1nmrA9 SER 12 HB2 0.00 0.08 0.01 -0.04 3.95 4.00 1nmrA9 SER 12 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 1nmrA9 THR 13 H 0.00 0.13 -0.42 -0.55 8.28 7.44 1nmrA9 THR 13 HA 0.00 0.12 0.57 -0.75 4.39 4.32 1nmrA9 THR 13 HB 0.00 -0.02 0.13 -0.04 4.32 4.39 1nmrA9 THR 13 HG23 0.00 0.00 -0.02 -0.04 1.22 1.16 1nmrA9 VAL 14 H 0.00 0.45 -0.15 -0.55 8.24 7.98 1nmrA9 VAL 14 HA 0.00 0.08 0.43 -0.75 4.13 3.89 1nmrA9 VAL 14 HB 0.00 0.05 0.13 -0.04 2.12 2.26 1nmrA9 VAL 14 HG13 0.00 0.06 0.02 -0.04 0.97 1.01 1nmrA9 VAL 14 HG23 0.00 -0.01 0.01 -0.04 0.95 0.90 1nmrA9 LEU 15 H 0.00 0.19 -0.31 -0.55 8.37 7.71 1nmrA9 LEU 15 HA 0.00 0.10 0.51 -0.75 4.35 4.21 1nmrA9 LEU 15 HB2 0.00 0.09 0.10 -0.04 1.64 1.79 1nmrA9 LEU 15 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.53 1nmrA9 LEU 15 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 1nmrA9 LEU 15 HD13 0.00 -0.00 0.05 -0.04 0.93 0.94 1nmrA9 LEU 15 HD23 0.00 0.04 -0.04 -0.04 0.89 0.85 1nmrA9 ALA 16 H 0.00 0.12 -0.64 -0.55 8.40 7.34 1nmrA9 ALA 16 HA 0.00 -0.08 0.34 -0.75 4.34 3.84 1nmrA9 ALA 16 HB3 0.00 0.09 0.20 -0.04 1.41 1.66 1nmrA9 ASN 17 H 0.00 0.37 0.38 -0.55 8.53 8.73 1nmrA9 ASN 17 HA 0.00 0.22 0.93 -0.75 4.76 5.16 1nmrA9 ASN 17 HB2 0.00 0.13 -0.12 -0.04 2.88 2.85 1nmrA9 ASN 17 HB3 0.00 -0.09 0.08 -0.04 2.79 2.74 1nmrA9 ASN 17 HD21 0.00 -0.05 -0.11 -0.04 7.03 6.84 1nmrA9 ASN 17 HD22 0.00 -0.02 -0.00 -0.04 7.74 7.68 1nmrA9 LEU 18 H 0.00 0.25 0.14 -0.55 8.37 8.22 1nmrA9 LEU 18 HA 0.00 0.22 0.99 -0.75 4.35 4.80 1nmrA9 LEU 18 HB2 0.00 0.05 0.21 -0.04 1.64 1.86 1nmrA9 LEU 18 HB3 0.00 -0.14 0.15 -0.04 1.64 1.62 1nmrA9 LEU 18 HG 0.00 0.05 -0.27 -0.04 1.64 1.38 1nmrA9 LEU 18 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1nmrA9 LEU 18 HD23 0.00 0.01 0.04 -0.04 0.89 0.91 1nmrA9 THR 19 H 0.00 0.29 0.00 -0.55 8.28 8.03 1nmrA9 THR 19 HA 0.00 0.15 0.75 -0.75 4.39 4.54 1nmrA9 THR 19 HB 0.00 0.07 0.12 -0.04 4.32 4.47 1nmrA9 THR 19 HG23 0.00 0.00 -0.04 -0.04 1.22 1.14 1nmrA9 PRO 20 HA 0.01 0.12 0.42 -0.51 4.44 4.47 1nmrA9 PRO 20 HB2 0.00 0.09 0.01 -0.04 2.28 2.34 1nmrA9 PRO 20 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 1nmrA9 PRO 20 HG2 0.00 0.05 0.03 -0.04 2.03 2.08 1nmrA9 PRO 20 HG3 0.00 0.12 0.07 -0.04 2.03 2.18 1nmrA9 PRO 20 HD2 0.00 -0.09 0.23 -0.04 3.68 3.78 1nmrA9 PRO 20 HD3 0.00 0.20 0.17 -0.04 3.65 3.98 1nmrA9 GLU 21 H 0.00 0.02 -0.57 -0.55 8.60 7.51 1nmrA9 GLU 21 HA 0.00 0.19 0.59 -0.75 4.29 4.32 1nmrA9 GLU 21 HB2 0.00 0.03 0.02 -0.04 2.09 2.10 1nmrA9 GLU 21 HB3 0.00 -0.02 0.02 -0.04 1.99 1.96 1nmrA9 GLU 21 HG2 0.00 0.02 -0.19 -0.04 2.34 2.13 1nmrA9 GLU 21 HG3 0.00 0.02 0.02 -0.04 2.34 2.33 1nmrA9 GLN 22 H 0.00 0.20 -0.16 -0.55 8.47 7.96 1nmrA9 GLN 22 HA 0.00 0.08 0.47 -0.75 4.36 4.16 1nmrA9 GLN 22 HB2 0.00 0.08 0.28 -0.04 2.15 2.47 1nmrA9 GLN 22 HB3 0.00 -0.01 0.04 -0.04 2.02 2.02 1nmrA9 GLN 22 HG2 0.00 -0.02 0.14 -0.04 2.40 2.48 1nmrA9 GLN 22 HG3 0.00 0.03 0.13 -0.04 2.39 2.50 1nmrA9 GLN 22 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 1nmrA9 GLN 22 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 1nmrA9 GLN 23 H 0.01 0.48 0.04 -0.55 8.47 8.45 1nmrA9 GLN 23 HA 0.01 0.02 0.36 -0.75 4.36 4.00 1nmrA9 GLN 23 HB2 0.01 0.00 0.13 -0.04 2.15 2.26 1nmrA9 GLN 23 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1nmrA9 GLN 23 HG2 0.01 0.02 -0.05 -0.04 2.40 2.33 1nmrA9 GLN 23 HG3 0.01 -0.01 -0.24 -0.04 2.39 2.12 1nmrA9 GLN 23 HE21 0.01 0.03 -0.02 -0.04 6.97 6.95 1nmrA9 GLN 23 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1nmrA9 LYS 24 H 0.01 0.20 -0.43 -0.55 8.42 7.65 1nmrA9 LYS 24 HA 0.02 0.02 0.33 -0.75 4.32 3.93 1nmrA9 LYS 24 HB2 0.01 0.35 0.21 -0.04 1.87 2.39 1nmrA9 LYS 24 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.72 1nmrA9 LYS 24 HG2 0.01 -0.08 0.07 -0.04 1.46 1.42 1nmrA9 LYS 24 HG3 0.01 0.08 0.12 -0.04 1.46 1.63 1nmrA9 LYS 24 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.64 1nmrA9 LYS 24 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1nmrA9 LYS 24 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1nmrA9 LYS 24 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 1nmrA9 ASN 25 H 0.01 0.44 -0.26 -0.55 8.53 8.17 1nmrA9 ASN 25 HA 0.01 -0.01 0.38 -0.75 4.76 4.38 1nmrA9 ASN 25 HB2 0.00 0.23 0.22 -0.04 2.88 3.29 1nmrA9 ASN 25 HB3 0.00 0.01 0.13 -0.04 2.79 2.89 1nmrA9 ASN 25 HD21 -0.00 0.01 0.05 -0.04 7.03 7.05 1nmrA9 ASN 25 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.68 1nmrA9 VAL 26 H 0.01 0.60 -0.06 -0.55 8.24 8.24 1nmrA9 VAL 26 HA 0.01 -0.04 0.40 -0.75 4.13 3.76 1nmrA9 VAL 26 HB 0.01 0.04 0.12 -0.04 2.12 2.25 1nmrA9 VAL 26 HG13 0.01 0.10 -0.01 -0.04 0.97 1.03 1nmrA9 VAL 26 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92 1nmrA9 LEU 27 H 0.02 0.65 -0.19 -0.55 8.37 8.31 1nmrA9 LEU 27 HA 0.04 -0.02 0.38 -0.75 4.35 3.99 1nmrA9 LEU 27 HB2 0.03 0.16 0.20 -0.04 1.64 1.98 1nmrA9 LEU 27 HB3 0.04 -0.05 -0.00 -0.04 1.64 1.58 1nmrA9 LEU 27 HG 0.02 0.38 -0.01 -0.04 1.64 1.99 1nmrA9 LEU 27 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.75 1nmrA9 LEU 27 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.83 1nmrA9 GLY 28 H 0.03 0.80 0.03 -0.55 8.43 8.75 1nmrA9 GLY 28 HA2 0.06 0.00 0.43 -0.51 4.01 3.99 1nmrA9 GLY 28 HA3 0.03 0.08 0.32 -0.51 4.01 3.94 1nmrA9 GLU 29 H 0.02 0.76 -0.06 -0.55 8.60 8.77 1nmrA9 GLU 29 HA 0.01 -0.01 0.42 -0.75 4.29 3.94 1nmrA9 GLU 29 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 1nmrA9 GLU 29 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 1nmrA9 GLU 29 HG2 -0.00 0.02 0.12 -0.04 2.34 2.44 1nmrA9 GLU 29 HG3 0.00 -0.03 -0.15 -0.04 2.34 2.12 1nmrA9 ARG 30 H 0.03 0.68 -0.03 -0.55 8.46 8.59 1nmrA9 ARG 30 HA 0.04 -0.02 0.41 -0.75 4.34 4.02 1nmrA9 ARG 30 HB2 0.05 0.15 0.10 -0.04 1.90 2.17 1nmrA9 ARG 30 HB3 0.05 -0.07 0.09 -0.04 1.80 1.82 1nmrA9 ARG 30 HG2 0.03 -0.09 0.04 -0.04 1.67 1.61 1nmrA9 ARG 30 HG3 0.03 0.18 0.09 -0.04 1.67 1.93 1nmrA9 ARG 30 HD2 0.03 0.01 -0.00 -0.04 3.22 3.21 1nmrA9 ARG 30 HD3 0.03 -0.04 0.02 -0.04 3.22 3.19 1nmrA9 LEU 31 H 0.06 0.29 -0.69 -0.55 8.37 7.49 1nmrA9 LEU 31 HA 0.31 0.01 0.48 -0.75 4.35 4.41 1nmrA9 LEU 31 HB2 0.09 0.28 0.31 -0.04 1.64 2.28 1nmrA9 LEU 31 HB3 0.07 -0.09 0.06 -0.04 1.64 1.64 1nmrA9 LEU 31 HG 0.35 -0.09 -0.01 -0.04 1.64 1.85 1nmrA9 LEU 31 HD13 0.08 0.01 -0.14 -0.04 0.93 0.85 1nmrA9 LEU 31 HD23 0.17 -0.01 -0.17 -0.04 0.89 0.84 1nmrA9 TYR 32 H 0.07 0.77 0.13 -0.55 8.29 8.71 1nmrA9 TYR 32 HA -0.22 -0.09 0.36 -0.75 4.56 3.85 1nmrA9 TYR 32 HB2 -0.07 0.14 0.16 -0.04 3.06 3.25 1nmrA9 TYR 32 HB3 -0.07 0.10 0.04 -0.04 2.98 3.00 1nmrA9 TYR 32 HD2 -0.05 0.05 -0.12 -0.04 7.15 6.99 1nmrA9 TYR 32 HE2 -0.03 -0.00 -0.08 -0.04 6.85 6.70 1nmrA9 ASN 33 H -0.01 0.35 -0.64 -0.55 8.53 7.68 1nmrA9 ASN 33 HA 0.02 0.00 0.41 -0.75 4.76 4.45 1nmrA9 ASN 33 HB2 0.03 0.01 0.06 -0.04 2.88 2.93 1nmrA9 ASN 33 HB3 0.02 0.20 0.07 -0.04 2.79 3.04 1nmrA9 ASN 33 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 1nmrA9 ASN 33 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.71 1nmrA9 HIS 34 H -0.15 0.47 -0.05 -0.55 8.41 8.14 1nmrA9 HIS 34 HA -0.01 0.04 0.43 -0.75 4.63 4.35 1nmrA9 HIS 34 HB2 -0.01 -0.05 0.07 -0.04 3.26 3.23 1nmrA9 HIS 34 HB3 0.00 0.08 0.17 -0.04 3.20 3.41 1nmrA9 HIS 34 HD2 0.01 0.04 0.20 -0.04 6.97 7.17 1nmrA9 HIS 34 HE1 -0.04 -0.10 -0.13 -0.04 7.75 7.44 1nmrA9 ILE 35 H -0.84 0.39 -0.22 -0.55 8.25 7.02 1nmrA9 ILE 35 HA 0.08 0.08 0.70 -0.75 4.18 4.29 1nmrA9 ILE 35 HB 0.18 0.03 -0.03 -0.04 1.89 2.03 1nmrA9 ILE 35 HG12 -0.18 -0.15 -0.07 -0.04 1.49 1.05 1nmrA9 ILE 35 HG13 -0.10 -0.11 -0.06 -0.04 1.21 0.90 1nmrA9 ILE 35 HG23 -0.57 0.08 -0.00 -0.04 0.93 0.40 1nmrA9 ILE 35 HD13 0.02 0.00 -0.10 -0.04 0.88 0.77 1nmrA9 VAL 36 H -0.36 0.91 0.10 -0.55 8.24 8.34 1nmrA9 VAL 36 HA -0.31 -0.08 0.29 -0.75 4.13 3.27 1nmrA9 VAL 36 HB -0.21 0.00 0.13 -0.04 2.12 2.00 1nmrA9 VAL 36 HG13 0.01 -0.00 0.09 -0.04 0.97 1.02 1nmrA9 VAL 36 HG23 0.11 -0.02 -0.04 -0.04 0.95 0.96 1nmrA9 ALA 37 H -0.05 0.31 -0.36 -0.55 8.40 7.75 1nmrA9 ALA 37 HA -0.01 0.05 0.46 -0.75 4.34 4.09 1nmrA9 ALA 37 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 1nmrA9 ILE 38 H -0.03 0.00 -0.54 -0.55 8.25 7.14 1nmrA9 ILE 38 HA -0.00 0.08 0.70 -0.75 4.18 4.21 1nmrA9 ILE 38 HB 0.04 -0.04 0.38 -0.04 1.89 2.23 1nmrA9 ILE 38 HG12 0.04 0.00 0.11 -0.04 1.49 1.61 1nmrA9 ILE 38 HG13 0.01 -0.08 0.05 -0.04 1.21 1.15 1nmrA9 ILE 38 HG23 0.01 -0.04 -0.06 -0.04 0.93 0.80 1nmrA9 ILE 38 HD13 0.02 0.02 -0.13 -0.04 0.88 0.74 1nmrA9 ASN 39 H -0.04 0.32 0.17 -0.55 8.53 8.43 1nmrA9 ASN 39 HA -0.03 0.24 0.91 -0.75 4.76 5.12 1nmrA9 ASN 39 HB2 -0.01 -0.02 0.05 -0.04 2.88 2.86 1nmrA9 ASN 39 HB3 -0.03 -0.17 0.07 -0.04 2.79 2.61 1nmrA9 ASN 39 HD21 -0.02 -0.06 -0.18 -0.04 7.03 6.74 1nmrA9 ASN 39 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.68 1nmrA9 PRO 40 HA -0.12 0.04 0.42 -0.51 4.44 4.28 1nmrA9 PRO 40 HB2 -0.02 -0.04 0.01 -0.04 2.28 2.19 1nmrA9 PRO 40 HB3 -0.02 0.01 0.12 -0.04 2.02 2.09 1nmrA9 PRO 40 HG2 -0.02 -0.02 0.05 -0.04 2.03 2.00 1nmrA9 PRO 40 HG3 -0.03 0.37 0.10 -0.04 2.03 2.43 1nmrA9 PRO 40 HD2 -0.03 0.02 0.11 -0.04 3.68 3.74 1nmrA9 PRO 40 HD3 -0.03 0.32 -0.60 -0.04 3.65 3.29 1nmrA9 ALA 41 H -0.03 0.19 -0.35 -0.55 8.40 7.66 1nmrA9 ALA 41 HA -0.02 0.15 0.66 -0.75 4.34 4.38 1nmrA9 ALA 41 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1nmrA9 ALA 42 H -0.07 0.17 -0.54 -0.55 8.40 7.41 1nmrA9 ALA 42 HA -0.01 0.14 0.51 -0.75 4.34 4.22 1nmrA9 ALA 42 HB3 -0.02 0.07 -0.07 -0.04 1.41 1.35 1nmrA9 ALA 43 H -0.16 0.47 0.09 -0.55 8.40 8.24 1nmrA9 ALA 43 HA -0.23 0.03 0.33 -0.75 4.34 3.71 1nmrA9 ALA 43 HB3 -1.02 0.05 0.06 -0.04 1.41 0.46 1nmrA9 ALA 44 H -0.01 0.19 -0.21 -0.55 8.40 7.83 1nmrA9 ALA 44 HA 0.24 0.06 0.36 -0.75 4.34 4.24 1nmrA9 ALA 44 HB3 0.10 0.03 0.02 -0.04 1.41 1.52 1nmrA9 LYS 45 H 0.02 0.39 -0.44 -0.55 8.42 7.83 1nmrA9 LYS 45 HA 0.04 0.09 0.66 -0.75 4.32 4.36 1nmrA9 LYS 45 HB2 0.02 0.08 0.18 -0.04 1.87 2.10 1nmrA9 LYS 45 HB3 0.02 -0.04 -0.05 -0.04 1.79 1.68 1nmrA9 LYS 45 HG2 0.03 -0.05 -0.10 -0.04 1.46 1.31 1nmrA9 LYS 45 HG3 0.03 0.13 -0.01 -0.04 1.46 1.56 1nmrA9 LYS 45 HD2 0.03 0.09 -0.05 -0.04 1.69 1.72 1nmrA9 LYS 45 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.58 1nmrA9 LYS 45 HE2 0.03 -0.03 0.00 -0.04 2.99 2.94 1nmrA9 LYS 45 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1nmrA9 VAL 46 H 0.01 0.70 0.09 -0.55 8.24 8.49 1nmrA9 VAL 46 HA 0.04 0.03 0.39 -0.75 4.13 3.84 1nmrA9 VAL 46 HB 0.04 -0.01 -0.06 -0.04 2.12 2.05 1nmrA9 VAL 46 HG13 0.12 -0.02 -0.05 -0.04 0.97 0.98 1nmrA9 VAL 46 HG23 0.02 -0.03 -0.26 -0.04 0.95 0.65 1nmrA9 THR 47 H 0.06 0.72 -0.16 -0.55 8.28 8.34 1nmrA9 THR 47 HA 0.08 0.07 0.48 -0.75 4.39 4.27 1nmrA9 THR 47 HB 0.17 -0.01 0.05 -0.04 4.32 4.49 1nmrA9 THR 47 HG23 0.10 0.02 -0.04 -0.04 1.22 1.26 1nmrA9 GLY 48 H 0.07 0.25 -0.19 -0.55 8.43 8.00 1nmrA9 GLY 48 HA2 0.03 0.04 0.40 -0.51 4.01 3.98 1nmrA9 GLY 48 HA3 0.04 0.07 0.32 -0.51 4.01 3.93 1nmrA9 MET 49 H 0.03 0.38 -0.03 -0.55 8.47 8.30 1nmrA9 MET 49 HA 0.02 0.06 0.37 -0.75 4.52 4.21 1nmrA9 MET 49 HB2 0.02 0.16 0.02 -0.04 2.15 2.32 1nmrA9 MET 49 HB3 0.02 -0.12 -0.15 -0.04 2.03 1.74 1nmrA9 MET 49 HG2 0.03 -0.00 0.10 -0.04 2.63 2.71 1nmrA9 MET 49 HG3 0.02 -0.04 -0.02 -0.04 2.56 2.48 1nmrA9 MET 49 HE3 0.02 -0.02 -0.20 -0.04 2.10 1.86 1nmrA9 LEU 50 H 0.03 0.21 -0.33 -0.55 8.37 7.74 1nmrA9 LEU 50 HA 0.03 -0.03 0.33 -0.75 4.35 3.92 1nmrA9 LEU 50 HB2 0.05 0.29 0.09 -0.04 1.64 2.04 1nmrA9 LEU 50 HB3 0.03 -0.06 -0.15 -0.04 1.64 1.42 1nmrA9 LEU 50 HG 0.03 -0.06 -0.23 -0.04 1.64 1.34 1nmrA9 LEU 50 HD13 0.05 -0.00 -0.00 -0.04 0.93 0.93 1nmrA9 LEU 50 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.82 1nmrA9 LEU 51 H 0.02 0.21 0.04 -0.55 8.37 8.10 1nmrA9 LEU 51 HA 0.01 -0.02 0.56 -0.75 4.35 4.15 1nmrA9 LEU 51 HB2 0.01 0.09 0.22 -0.04 1.64 1.92 1nmrA9 LEU 51 HB3 0.01 -0.05 0.19 -0.04 1.64 1.74 1nmrA9 LEU 51 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 1nmrA9 LEU 51 HD13 0.01 0.00 0.01 -0.04 0.93 0.92 1nmrA9 LEU 51 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 1nmrA9 GLU 52 H 0.01 0.42 -0.03 -0.55 8.60 8.45 1nmrA9 GLU 52 HA 0.01 0.26 0.65 -0.75 4.29 4.45 1nmrA9 GLU 52 HB2 0.01 -0.04 -0.10 -0.04 2.09 1.92 1nmrA9 GLU 52 HB3 0.01 -0.24 0.10 -0.04 1.99 1.81 1nmrA9 GLU 52 HG2 0.01 0.10 -0.55 -0.04 2.34 1.87 1nmrA9 GLU 52 HG3 0.01 -0.02 -0.14 -0.04 2.34 2.15 1nmrA9 MET 53 H 0.01 0.15 0.10 -0.55 8.47 8.18 1nmrA9 MET 53 HA 0.00 0.17 0.44 -0.75 4.52 4.38 1nmrA9 MET 53 HB2 0.00 -0.12 0.18 -0.04 2.15 2.17 1nmrA9 MET 53 HB3 0.00 0.06 0.05 -0.04 2.03 2.11 1nmrA9 MET 53 HG2 0.00 -0.03 0.12 -0.04 2.63 2.68 1nmrA9 MET 53 HG3 0.00 0.03 0.06 -0.04 2.56 2.62 1nmrA9 MET 53 HE3 0.00 0.00 0.01 -0.04 2.10 2.08 1nmrA9 ASP 54 H 0.00 0.05 0.02 -0.55 8.40 7.93 1nmrA9 ASP 54 HA 0.00 0.24 0.74 -0.75 4.63 4.86 1nmrA9 ASP 54 HB2 0.00 0.07 0.05 -0.04 2.71 2.79 1nmrA9 ASP 54 HB3 0.00 -0.08 0.18 -0.04 2.70 2.76 1nmrA9 ASN 55 H 0.00 0.11 0.07 -0.55 8.53 8.17 1nmrA9 ASN 55 HA -0.00 0.03 0.30 -0.75 4.76 4.34 1nmrA9 ASN 55 HB2 0.00 0.01 0.17 -0.04 2.88 3.02 1nmrA9 ASN 55 HB3 0.01 -0.07 0.03 -0.04 2.79 2.72 1nmrA9 ASN 55 HD21 0.01 -0.10 -0.03 -0.04 7.03 6.87 1nmrA9 ASN 55 HD22 0.02 -0.05 -0.02 -0.04 7.74 7.64 1nmrA9 GLY 56 H 0.01 -0.18 -1.05 -0.55 8.43 6.66 1nmrA9 GLY 56 HA2 0.01 0.29 0.54 -0.51 4.01 4.34 1nmrA9 GLY 56 HA3 0.01 0.33 0.26 -0.51 4.01 4.09 1nmrA9 GLU 57 H 0.00 0.31 -0.14 -0.55 8.60 8.23 1nmrA9 GLU 57 HA 0.00 0.01 0.33 -0.75 4.29 3.87 1nmrA9 GLU 57 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 1nmrA9 GLU 57 HB3 0.00 -0.05 0.03 -0.04 1.99 1.93 1nmrA9 GLU 57 HG2 0.00 0.42 0.33 -0.04 2.34 3.06 1nmrA9 GLU 57 HG3 0.00 -0.10 0.13 -0.04 2.34 2.33 1nmrA9 ILE 58 H -0.00 0.27 -0.36 -0.55 8.25 7.60 1nmrA9 ILE 58 HA -0.00 0.02 0.33 -0.75 4.18 3.77 1nmrA9 ILE 58 HB -0.01 0.14 -0.04 -0.04 1.89 1.95 1nmrA9 ILE 58 HG12 -0.01 -0.02 -0.03 -0.04 1.49 1.39 1nmrA9 ILE 58 HG13 -0.00 0.00 -0.03 -0.04 1.21 1.14 1nmrA9 ILE 58 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.66 1nmrA9 ILE 58 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1nmrA9 LEU 59 H -0.00 0.44 -0.21 -0.55 8.37 8.06 1nmrA9 LEU 59 HA -0.00 -0.12 0.26 -0.75 4.35 3.73 1nmrA9 LEU 59 HB2 0.01 -0.11 0.02 -0.04 1.64 1.52 1nmrA9 LEU 59 HB3 0.01 0.16 0.23 -0.04 1.64 1.99 1nmrA9 LEU 59 HG 0.01 0.02 -0.11 -0.04 1.64 1.52 1nmrA9 LEU 59 HD13 0.01 -0.05 -0.31 -0.04 0.93 0.54 1nmrA9 LEU 59 HD23 0.01 -0.08 -0.09 -0.04 0.89 0.69 1nmrA9 ASN 60 H 0.00 0.46 -0.68 -0.55 8.53 7.76 1nmrA9 ASN 60 HA 0.00 -0.05 0.30 -0.75 4.76 4.27 1nmrA9 ASN 60 HB2 0.00 0.22 0.14 -0.04 2.88 3.21 1nmrA9 ASN 60 HB3 0.00 -0.03 -0.02 -0.04 2.79 2.71 1nmrA9 ASN 60 HD21 0.00 0.03 0.02 -0.04 7.03 7.04 1nmrA9 ASN 60 HD22 0.00 -0.06 0.02 -0.04 7.74 7.66 1nmrA9 LEU 61 H -0.00 0.77 -0.59 -0.55 8.37 8.00 1nmrA9 LEU 61 HA -0.00 0.17 0.87 -0.75 4.35 4.64 1nmrA9 LEU 61 HB2 -0.01 -0.06 0.13 -0.04 1.64 1.67 1nmrA9 LEU 61 HB3 -0.00 -0.05 0.10 -0.04 1.64 1.64 1nmrA9 LEU 61 HG -0.00 -0.03 -0.49 -0.04 1.64 1.08 1nmrA9 LEU 61 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1nmrA9 LEU 61 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1nmrA9 LEU 62 H 0.00 0.40 -0.11 -0.55 8.37 8.11 1nmrA9 LEU 62 HA -0.02 -0.06 0.34 -0.75 4.35 3.86 1nmrA9 LEU 62 HB2 0.01 -0.03 0.12 -0.04 1.64 1.70 1nmrA9 LEU 62 HB3 0.00 -0.02 0.06 -0.04 1.64 1.64 1nmrA9 LEU 62 HG 0.01 0.24 0.12 -0.04 1.64 1.97 1nmrA9 LEU 62 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 1nmrA9 LEU 62 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1nmrA9 ASP 63 H -0.03 -0.03 0.20 -0.55 8.40 8.00 1nmrA9 ASP 63 HA -0.02 0.22 0.89 -0.75 4.63 4.96 1nmrA9 ASP 63 HB2 -0.02 -0.12 0.14 -0.04 2.71 2.66 1nmrA9 ASP 63 HB3 -0.02 -0.17 0.11 -0.04 2.70 2.58 1nmrA9 THR 64 H -0.03 0.16 0.17 -0.55 8.28 8.04 1nmrA9 THR 64 HA -0.06 0.14 0.52 -0.75 4.39 4.23 1nmrA9 THR 64 HB -0.02 0.02 0.02 -0.04 4.32 4.30 1nmrA9 THR 64 HG23 -0.02 0.02 0.03 -0.04 1.22 1.21 1nmrA9 PRO 65 HA -0.03 0.17 0.45 -0.51 4.44 4.52 1nmrA9 PRO 65 HB2 -0.02 0.07 0.02 -0.04 2.28 2.31 1nmrA9 PRO 65 HB3 -0.02 0.09 0.08 -0.04 2.02 2.13 1nmrA9 PRO 65 HG2 -0.02 -0.06 0.14 -0.04 2.03 2.05 1nmrA9 PRO 65 HG3 -0.01 0.13 0.10 -0.04 2.03 2.20 1nmrA9 PRO 65 HD2 -0.02 -0.03 0.16 -0.04 3.68 3.74 1nmrA9 PRO 65 HD3 -0.02 0.18 0.20 -0.04 3.65 3.97 1nmrA9 GLY 66 H -0.02 0.15 -0.01 -0.55 8.43 8.00 1nmrA9 GLY 66 HA2 -0.02 0.07 0.31 -0.51 4.01 3.86 1nmrA9 GLY 66 HA3 -0.02 0.09 0.27 -0.51 4.01 3.83 1nmrA9 LEU 67 H -0.04 0.09 -0.31 -0.55 8.37 7.57 1nmrA9 LEU 67 HA -0.04 0.06 0.32 -0.75 4.35 3.94 1nmrA9 LEU 67 HB2 -0.06 0.11 0.19 -0.04 1.64 1.84 1nmrA9 LEU 67 HB3 -0.14 0.07 0.03 -0.04 1.64 1.56 1nmrA9 LEU 67 HG -0.04 0.01 0.03 -0.04 1.64 1.60 1nmrA9 LEU 67 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.81 1nmrA9 LEU 67 HD23 -0.02 0.01 -0.24 -0.04 0.89 0.60 1nmrA9 LEU 68 H -0.12 0.37 -0.14 -0.55 8.37 7.92 1nmrA9 LEU 68 HA -0.17 -0.05 0.32 -0.75 4.35 3.69 1nmrA9 LEU 68 HB2 -0.10 0.69 0.33 -0.04 1.64 2.51 1nmrA9 LEU 68 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.51 1nmrA9 LEU 68 HG -0.11 -0.10 0.06 -0.04 1.64 1.45 1nmrA9 LEU 68 HD13 -0.20 -0.01 0.06 -0.04 0.93 0.74 1nmrA9 LEU 68 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1nmrA9 ASP 69 H -0.05 0.46 -0.74 -0.55 8.40 7.53 1nmrA9 ASP 69 HA -0.02 0.03 0.56 -0.75 4.63 4.45 1nmrA9 ASP 69 HB2 -0.02 0.30 0.13 -0.04 2.71 3.08 1nmrA9 ASP 69 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.59 1nmrA9 ALA 70 H -0.02 0.73 0.21 -0.55 8.40 8.77 1nmrA9 ALA 70 HA -0.01 -0.02 0.48 -0.75 4.34 4.04 1nmrA9 ALA 70 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1nmrA9 LYS 71 H -0.03 0.47 -0.64 -0.55 8.42 7.67 1nmrA9 LYS 71 HA 0.01 0.07 0.48 -0.75 4.32 4.12 1nmrA9 LYS 71 HB2 -0.05 0.09 0.01 -0.04 1.87 1.89 1nmrA9 LYS 71 HB3 0.05 -0.08 -0.13 -0.04 1.79 1.59 1nmrA9 LYS 71 HG2 0.02 0.00 -0.08 -0.04 1.46 1.36 1nmrA9 LYS 71 HG3 -0.07 0.02 -0.38 -0.04 1.46 0.99 1nmrA9 LYS 71 HD2 -0.16 -0.02 -0.15 -0.04 1.69 1.32 1nmrA9 LYS 71 HD3 0.07 0.02 -0.14 -0.04 1.68 1.59 1nmrA9 LYS 71 HE2 -0.25 0.03 -0.12 -0.04 2.99 2.62 1nmrA9 LYS 71 HE3 -0.25 -0.20 -0.52 -0.04 2.99 1.98 1nmrA9 VAL 72 H -0.00 0.48 -0.02 -0.55 8.24 8.15 1nmrA9 VAL 72 HA 0.01 0.02 0.43 -0.75 4.13 3.82 1nmrA9 VAL 72 HB -0.00 -0.02 0.02 -0.04 2.12 2.08 1nmrA9 VAL 72 HG13 0.01 0.05 0.06 -0.04 0.97 1.05 1nmrA9 VAL 72 HG23 -0.01 0.05 0.14 -0.04 0.95 1.09 1nmrA9 GLN 73 H -0.00 0.46 -0.12 -0.55 8.47 8.26 1nmrA9 GLN 73 HA 0.00 0.05 0.38 -0.75 4.36 4.04 1nmrA9 GLN 73 HB2 -0.00 -0.01 0.08 -0.04 2.15 2.18 1nmrA9 GLN 73 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 1nmrA9 GLN 73 HG2 -0.01 0.23 0.19 -0.04 2.40 2.77 1nmrA9 GLN 73 HG3 -0.01 -0.04 -0.03 -0.04 2.39 2.27 1nmrA9 GLN 73 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1nmrA9 GLN 73 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 1nmrA9 GLU 74 H 0.00 0.37 -0.40 -0.55 8.60 8.03 1nmrA9 GLU 74 HA 0.01 -0.02 0.37 -0.75 4.29 3.89 1nmrA9 GLU 74 HB2 0.01 0.02 0.18 -0.04 2.09 2.25 1nmrA9 GLU 74 HB3 0.01 0.17 0.14 -0.04 1.99 2.27 1nmrA9 GLU 74 HG2 0.01 -0.04 -0.07 -0.04 2.34 2.20 1nmrA9 GLU 74 HG3 0.01 -0.14 -0.04 -0.04 2.34 2.13 1nmrA9 ALA 75 H 0.01 0.42 -0.26 -0.55 8.40 8.03 1nmrA9 ALA 75 HA 0.02 0.06 0.46 -0.75 4.34 4.12 1nmrA9 ALA 75 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1nmrA9 LEU 76 H 0.00 0.73 -0.06 -0.55 8.37 8.50 1nmrA9 LEU 76 HA 0.00 0.08 0.57 -0.75 4.35 4.25 1nmrA9 LEU 76 HB2 0.00 0.01 0.14 -0.04 1.64 1.74 1nmrA9 LEU 76 HB3 0.00 -0.05 0.01 -0.04 1.64 1.55 1nmrA9 LEU 76 HG -0.00 0.09 0.07 -0.04 1.64 1.75 1nmrA9 LEU 76 HD13 -0.00 -0.04 -0.11 -0.04 0.93 0.73 1nmrA9 LEU 76 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85 1nmrA9 GLU 77 H 0.01 0.88 0.01 -0.55 8.60 8.95 1nmrA9 GLU 77 HA 0.01 0.03 0.45 -0.75 4.29 4.03 1nmrA9 GLU 77 HB2 0.01 0.22 0.15 -0.04 2.09 2.42 1nmrA9 GLU 77 HB3 0.01 -0.00 0.00 -0.04 1.99 1.95 1nmrA9 GLU 77 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.25 1nmrA9 GLU 77 HG3 0.01 -0.00 0.08 -0.04 2.34 2.39 1nmrA9 VAL 78 H 0.01 0.33 -0.37 -0.55 8.24 7.67 1nmrA9 VAL 78 HA 0.02 0.09 0.62 -0.75 4.13 4.12 1nmrA9 VAL 78 HB 0.02 -0.01 0.09 -0.04 2.12 2.17 1nmrA9 VAL 78 HG13 0.02 0.09 -0.02 -0.04 0.97 1.03 1nmrA9 VAL 78 HG23 0.02 -0.02 0.09 -0.04 0.95 1.00 1nmrA9 LEU 79 H 0.02 0.15 -0.68 -0.55 8.37 7.31 1nmrA9 LEU 79 HA 0.03 0.03 0.45 -0.75 4.35 4.11 1nmrA9 LEU 79 HB2 0.01 0.11 0.38 -0.04 1.64 2.10 1nmrA9 LEU 79 HB3 0.01 -0.10 0.16 -0.04 1.64 1.67 1nmrA9 LEU 79 HG 0.01 0.03 0.09 -0.04 1.64 1.73 1nmrA9 LEU 79 HD13 -0.01 0.04 0.09 -0.04 0.93 1.02 1nmrA9 LEU 79 HD23 -0.01 -0.03 -0.03 -0.04 0.89 0.78 1nmrA9 ASN 80 H 0.02 0.29 -0.04 -0.55 8.53 8.25 1nmrA9 ASN 80 HA 0.03 0.11 0.50 -0.75 4.76 4.65 1nmrA9 ASN 80 HB2 0.01 0.03 0.12 -0.04 2.88 3.00 1nmrA9 ASN 80 HB3 0.02 0.01 0.07 -0.04 2.79 2.86 1nmrA9 ASN 80 HD21 0.00 0.00 0.03 -0.04 7.03 7.03 1nmrA9 ASN 80 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 1nmrA9 ARG 81 H 0.06 0.26 -1.32 -0.55 8.46 6.91 1nmrA9 ARG 81 HA 0.03 0.06 0.40 -0.75 4.34 4.08 1nmrA9 ARG 81 HB2 0.04 0.29 0.09 -0.04 1.90 2.28 1nmrA9 ARG 81 HB3 0.02 -0.08 0.19 -0.04 1.80 1.89 1nmrA9 ARG 81 HG2 0.02 0.07 0.04 -0.04 1.67 1.76 1nmrA9 ARG 81 HG3 0.02 -0.04 0.07 -0.04 1.67 1.67 1nmrA9 ARG 81 HD2 0.01 -0.04 0.10 -0.04 3.22 3.24 1nmrA9 ARG 81 HD3 0.01 -0.01 0.05 -0.04 3.22 3.22 1nmrA9 HIS 82 H 0.16 0.09 -1.24 -0.55 8.41 6.88 1nmrA9 HIS 82 HA 0.00 0.19 0.34 -0.75 4.63 4.41 1nmrA9 HIS 82 HB2 0.00 0.01 0.04 -0.04 3.26 3.28 1nmrA9 HIS 82 HB3 0.00 -0.00 0.14 -0.04 3.20 3.29 1nmrA9 HIS 82 HD2 0.00 0.12 -0.02 -0.04 6.97 7.03 1nmrA9 HIS 82 HE1 0.00 -0.04 -0.03 -0.04 7.75 7.64 1nmrA9 MET 83 H 0.00 0.71 -0.27 -0.55 8.47 8.36 1nmrA9 MET 83 HA 0.02 0.06 0.34 -0.75 4.52 4.19 1nmrA9 MET 83 HB2 0.00 0.09 0.11 -0.04 2.15 2.31 1nmrA9 MET 83 HB3 -0.01 -0.20 0.18 -0.04 2.03 1.96 1nmrA9 MET 83 HG2 0.00 -0.04 -0.03 -0.04 2.63 2.52 1nmrA9 MET 83 HG3 0.01 0.03 0.02 -0.04 2.56 2.57 1nmrA9 MET 83 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 1nmrA9 ASN 84 H -0.03 0.01 0.07 -0.55 8.53 8.03 1nmrA9 ASN 84 HA -0.01 0.25 0.92 -0.75 4.76 5.16 1nmrA9 ASN 84 HB2 -0.02 -0.06 0.09 -0.04 2.88 2.85 1nmrA9 ASN 84 HB3 -0.02 -0.00 -0.03 -0.04 2.79 2.70 1nmrA9 ASN 84 HD21 -0.00 0.02 0.05 -0.04 7.03 7.06 1nmrA9 ASN 84 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 1nmrA9 VAL 85 H -0.08 -0.00 0.04 -0.55 8.24 7.65 1nmrA9 VAL 85 HA -0.10 0.30 0.72 -0.75 4.13 4.29 1nmrA9 VAL 85 HB -0.05 0.02 -0.09 -0.04 2.12 1.96 1nmrA9 VAL 85 HG13 -0.06 -0.01 0.06 -0.04 0.97 0.91 1nmrA9 VAL 85 HG23 -0.06 0.01 0.03 -0.04 0.95 0.89