============================================================================= 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 2.135 5.405 11.094 -99.200 -91.000 HIS 34 0.900 -2.656 8.911 4.968 -99.200 -91.000 HIS 82 0.900 -8.403 -5.543 9.788 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmrA2 GLY 1 HA2 0.00 -0.04 0.19 -0.51 4.01 3.65 1nmrA2 GLY 1 HA3 0.00 -0.08 0.20 -0.51 4.01 3.62 1nmrA2 SER 2 H 0.00 0.11 0.10 -0.55 8.46 8.13 1nmrA2 SER 2 HA 0.00 0.13 0.78 -0.75 4.49 4.65 1nmrA2 SER 2 HB2 0.00 -0.06 0.00 -0.04 3.95 3.85 1nmrA2 SER 2 HB3 0.00 0.01 0.01 -0.04 3.93 3.91 1nmrA2 SER 3 H 0.00 0.06 0.01 -0.55 8.46 7.98 1nmrA2 SER 3 HA 0.00 0.18 0.63 -0.75 4.49 4.55 1nmrA2 SER 3 HB2 0.00 -0.10 0.08 -0.04 3.95 3.88 1nmrA2 SER 3 HB3 0.00 0.04 0.05 -0.04 3.93 3.97 1nmrA2 LEU 4 H 0.00 0.18 0.10 -0.55 8.37 8.10 1nmrA2 LEU 4 HA 0.00 0.16 0.56 -0.75 4.35 4.32 1nmrA2 LEU 4 HB2 0.00 0.01 0.21 -0.04 1.64 1.82 1nmrA2 LEU 4 HB3 0.00 0.00 0.26 -0.04 1.64 1.87 1nmrA2 LEU 4 HG 0.00 0.02 0.05 -0.04 1.64 1.67 1nmrA2 LEU 4 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 1nmrA2 LEU 4 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.77 1nmrA2 ALA 5 H 0.00 0.63 -0.29 -0.55 8.40 8.19 1nmrA2 ALA 5 HA 0.00 0.15 0.58 -0.75 4.34 4.31 1nmrA2 ALA 5 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1nmrA2 SER 6 H 0.00 0.36 -0.51 -0.55 8.46 7.76 1nmrA2 SER 6 HA 0.00 0.17 0.72 -0.75 4.49 4.62 1nmrA2 SER 6 HB2 0.00 -0.04 -0.06 -0.04 3.95 3.81 1nmrA2 SER 6 HB3 0.00 0.08 -0.13 -0.04 3.93 3.84 1nmrA2 GLN 7 H 0.00 0.11 0.11 -0.55 8.47 8.14 1nmrA2 GLN 7 HA 0.00 0.02 0.44 -0.75 4.36 4.07 1nmrA2 GLN 7 HB2 0.00 -0.01 0.22 -0.04 2.15 2.32 1nmrA2 GLN 7 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 1nmrA2 GLN 7 HG2 0.00 0.01 0.04 -0.04 2.40 2.41 1nmrA2 GLN 7 HG3 0.00 0.02 0.03 -0.04 2.39 2.40 1nmrA2 GLN 7 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 1nmrA2 GLN 7 HE22 0.00 0.00 0.04 -0.04 7.69 7.69 1nmrA2 GLY 8 H 0.00 0.15 0.18 -0.55 8.43 8.22 1nmrA2 GLY 8 HA2 0.00 0.11 0.41 -0.51 4.01 4.02 1nmrA2 GLY 8 HA3 0.00 -0.01 0.39 -0.51 4.01 3.88 1nmrA2 GLN 9 H 0.00 0.14 0.12 -0.55 8.47 8.18 1nmrA2 GLN 9 HA 0.00 0.07 0.51 -0.75 4.36 4.19 1nmrA2 GLN 9 HB2 0.00 0.03 0.21 -0.04 2.15 2.34 1nmrA2 GLN 9 HB3 0.00 -0.04 0.10 -0.04 2.02 2.04 1nmrA2 GLN 9 HG2 0.00 -0.01 0.13 -0.04 2.40 2.48 1nmrA2 GLN 9 HG3 0.00 0.05 0.07 -0.04 2.39 2.48 1nmrA2 GLN 9 HE21 0.00 0.01 0.03 -0.04 6.97 6.97 1nmrA2 GLN 9 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 1nmrA2 ASN 10 H 0.00 0.26 0.29 -0.55 8.53 8.53 1nmrA2 ASN 10 HA 0.00 0.10 0.43 -0.75 4.76 4.54 1nmrA2 ASN 10 HB2 0.00 -0.01 0.05 -0.04 2.88 2.89 1nmrA2 ASN 10 HB3 0.00 0.10 0.11 -0.04 2.79 2.96 1nmrA2 ASN 10 HD21 0.00 0.09 0.09 -0.04 7.03 7.17 1nmrA2 ASN 10 HD22 0.00 0.01 0.07 -0.04 7.74 7.78 1nmrA2 LEU 11 H 0.00 0.05 -0.07 -0.55 8.37 7.81 1nmrA2 LEU 11 HA 0.00 0.06 0.41 -0.75 4.35 4.07 1nmrA2 LEU 11 HB2 0.00 -0.13 0.10 -0.04 1.64 1.57 1nmrA2 LEU 11 HB3 0.00 0.17 0.01 -0.04 1.64 1.78 1nmrA2 LEU 11 HG 0.00 -0.06 0.08 -0.04 1.64 1.62 1nmrA2 LEU 11 HD13 0.00 -0.02 0.06 -0.04 0.93 0.93 1nmrA2 LEU 11 HD23 0.00 0.05 0.05 -0.04 0.89 0.95 1nmrA2 SER 12 H 0.00 -0.01 -0.35 -0.55 8.46 7.55 1nmrA2 SER 12 HA 0.00 0.09 0.35 -0.75 4.49 4.18 1nmrA2 SER 12 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 1nmrA2 SER 12 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 1nmrA2 THR 13 H 0.00 0.08 -0.52 -0.55 8.28 7.29 1nmrA2 THR 13 HA 0.00 0.01 0.43 -0.75 4.39 4.07 1nmrA2 THR 13 HB 0.00 0.10 0.28 -0.04 4.32 4.66 1nmrA2 THR 13 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 1nmrA2 VAL 14 H 0.00 0.30 0.11 -0.55 8.24 8.11 1nmrA2 VAL 14 HA 0.00 0.11 0.57 -0.75 4.13 4.07 1nmrA2 VAL 14 HB 0.00 0.02 0.10 -0.04 2.12 2.20 1nmrA2 VAL 14 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 1nmrA2 VAL 14 HG23 0.00 0.00 0.06 -0.04 0.95 0.97 1nmrA2 LEU 15 H 0.00 0.11 0.11 -0.55 8.37 8.04 1nmrA2 LEU 15 HA 0.00 0.20 0.34 -0.75 4.35 4.14 1nmrA2 LEU 15 HB2 0.00 -0.03 0.13 -0.04 1.64 1.71 1nmrA2 LEU 15 HB3 0.00 -0.06 0.19 -0.04 1.64 1.72 1nmrA2 LEU 15 HG 0.00 -0.02 0.06 -0.04 1.64 1.64 1nmrA2 LEU 15 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1nmrA2 LEU 15 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 1nmrA2 ALA 16 H 0.00 0.17 -1.20 -0.55 8.40 6.83 1nmrA2 ALA 16 HA 0.00 -0.07 0.39 -0.75 4.34 3.91 1nmrA2 ALA 16 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1nmrA2 ASN 17 H 0.00 0.19 0.27 -0.55 8.53 8.45 1nmrA2 ASN 17 HA 0.00 0.24 0.93 -0.75 4.76 5.18 1nmrA2 ASN 17 HB2 0.00 -0.02 0.14 -0.04 2.88 2.96 1nmrA2 ASN 17 HB3 0.00 -0.01 0.02 -0.04 2.79 2.76 1nmrA2 ASN 17 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.90 1nmrA2 ASN 17 HD22 0.00 0.03 -0.07 -0.04 7.74 7.66 1nmrA2 LEU 18 H 0.00 0.22 0.10 -0.55 8.37 8.14 1nmrA2 LEU 18 HA 0.00 0.24 0.95 -0.75 4.35 4.78 1nmrA2 LEU 18 HB2 0.00 0.05 0.21 -0.04 1.64 1.85 1nmrA2 LEU 18 HB3 0.00 -0.08 0.19 -0.04 1.64 1.70 1nmrA2 LEU 18 HG -0.00 -0.01 -0.20 -0.04 1.64 1.39 1nmrA2 LEU 18 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.90 1nmrA2 LEU 18 HD23 -0.00 0.09 -0.02 -0.04 0.89 0.92 1nmrA2 THR 19 H 0.00 0.26 -0.11 -0.55 8.28 7.89 1nmrA2 THR 19 HA 0.00 0.14 0.73 -0.75 4.39 4.51 1nmrA2 THR 19 HB 0.00 0.07 0.11 -0.04 4.32 4.46 1nmrA2 THR 19 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 1nmrA2 PRO 20 HA 0.00 0.12 0.40 -0.51 4.44 4.45 1nmrA2 PRO 20 HB2 0.00 0.10 -0.03 -0.04 2.28 2.32 1nmrA2 PRO 20 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 1nmrA2 PRO 20 HG2 0.00 0.06 0.02 -0.04 2.03 2.07 1nmrA2 PRO 20 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 1nmrA2 PRO 20 HD2 0.00 -0.09 0.15 -0.04 3.68 3.71 1nmrA2 PRO 20 HD3 0.00 0.18 0.13 -0.04 3.65 3.92 1nmrA2 GLU 21 H 0.00 -0.00 -0.52 -0.55 8.60 7.54 1nmrA2 GLU 21 HA 0.00 0.21 0.57 -0.75 4.29 4.32 1nmrA2 GLU 21 HB2 -0.00 0.02 0.02 -0.04 2.09 2.09 1nmrA2 GLU 21 HB3 0.00 -0.04 0.03 -0.04 1.99 1.93 1nmrA2 GLU 21 HG2 -0.00 0.02 -0.15 -0.04 2.34 2.17 1nmrA2 GLU 21 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.33 1nmrA2 GLN 22 H 0.00 0.19 -0.16 -0.55 8.47 7.95 1nmrA2 GLN 22 HA 0.00 0.10 0.50 -0.75 4.36 4.21 1nmrA2 GLN 22 HB2 0.00 0.07 0.30 -0.04 2.15 2.48 1nmrA2 GLN 22 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 1nmrA2 GLN 22 HG2 0.00 -0.08 0.16 -0.04 2.40 2.44 1nmrA2 GLN 22 HG3 0.00 -0.00 0.14 -0.04 2.39 2.49 1nmrA2 GLN 22 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.94 1nmrA2 GLN 22 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 1nmrA2 GLN 23 H 0.00 0.43 0.10 -0.55 8.47 8.46 1nmrA2 GLN 23 HA 0.01 0.00 0.41 -0.75 4.36 4.02 1nmrA2 GLN 23 HB2 0.01 -0.02 0.19 -0.04 2.15 2.28 1nmrA2 GLN 23 HB3 0.01 0.05 0.09 -0.04 2.02 2.12 1nmrA2 GLN 23 HG2 0.01 0.03 -0.13 -0.04 2.40 2.27 1nmrA2 GLN 23 HG3 0.01 -0.05 0.06 -0.04 2.39 2.37 1nmrA2 GLN 23 HE21 0.01 0.02 -0.08 -0.04 6.97 6.87 1nmrA2 GLN 23 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.62 1nmrA2 LYS 24 H 0.01 0.20 -0.50 -0.55 8.42 7.57 1nmrA2 LYS 24 HA 0.01 0.01 0.34 -0.75 4.32 3.93 1nmrA2 LYS 24 HB2 0.00 0.23 0.10 -0.04 1.87 2.17 1nmrA2 LYS 24 HB3 0.01 -0.02 0.04 -0.04 1.79 1.77 1nmrA2 LYS 24 HG2 0.01 -0.13 0.11 -0.04 1.46 1.40 1nmrA2 LYS 24 HG3 0.01 0.00 0.10 -0.04 1.46 1.53 1nmrA2 LYS 24 HD2 0.01 0.03 0.03 -0.04 1.69 1.71 1nmrA2 LYS 24 HD3 0.01 -0.03 0.07 -0.04 1.68 1.69 1nmrA2 LYS 24 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1nmrA2 LYS 24 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93 1nmrA2 ASN 25 H 0.01 0.28 -0.75 -0.55 8.53 7.52 1nmrA2 ASN 25 HA 0.00 0.05 0.49 -0.75 4.76 4.56 1nmrA2 ASN 25 HB2 0.00 0.17 0.24 -0.04 2.88 3.25 1nmrA2 ASN 25 HB3 0.00 -0.01 0.18 -0.04 2.79 2.91 1nmrA2 ASN 25 HD21 -0.00 0.06 0.03 -0.04 7.03 7.07 1nmrA2 ASN 25 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.67 1nmrA2 VAL 26 H 0.01 0.43 0.07 -0.55 8.24 8.19 1nmrA2 VAL 26 HA 0.01 -0.00 0.40 -0.75 4.13 3.79 1nmrA2 VAL 26 HB 0.01 0.02 0.14 -0.04 2.12 2.25 1nmrA2 VAL 26 HG13 0.01 0.10 0.02 -0.04 0.97 1.06 1nmrA2 VAL 26 HG23 0.01 -0.02 0.03 -0.04 0.95 0.93 1nmrA2 LEU 27 H 0.02 0.50 -0.21 -0.55 8.37 8.13 1nmrA2 LEU 27 HA 0.04 -0.00 0.30 -0.75 4.35 3.93 1nmrA2 LEU 27 HB2 0.02 0.14 0.10 -0.04 1.64 1.85 1nmrA2 LEU 27 HB3 0.03 0.09 -0.03 -0.04 1.64 1.69 1nmrA2 LEU 27 HG 0.03 -0.05 0.01 -0.04 1.64 1.59 1nmrA2 LEU 27 HD13 0.02 0.02 -0.06 -0.04 0.93 0.86 1nmrA2 LEU 27 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 1nmrA2 GLY 28 H 0.02 0.47 -0.21 -0.55 8.43 8.16 1nmrA2 GLY 28 HA2 0.04 0.01 0.42 -0.51 4.01 3.98 1nmrA2 GLY 28 HA3 0.03 0.14 0.33 -0.51 4.01 3.99 1nmrA2 GLU 29 H 0.02 0.56 -0.14 -0.55 8.60 8.49 1nmrA2 GLU 29 HA 0.00 -0.00 0.44 -0.75 4.29 3.98 1nmrA2 GLU 29 HB2 0.01 0.06 0.19 -0.04 2.09 2.31 1nmrA2 GLU 29 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 1nmrA2 GLU 29 HG2 -0.00 0.12 0.10 -0.04 2.34 2.52 1nmrA2 GLU 29 HG3 -0.00 -0.06 -0.07 -0.04 2.34 2.17 1nmrA2 ARG 30 H 0.03 0.82 0.05 -0.55 8.46 8.80 1nmrA2 ARG 30 HA 0.04 -0.00 0.41 -0.75 4.34 4.04 1nmrA2 ARG 30 HB2 0.05 0.09 0.00 -0.04 1.90 2.00 1nmrA2 ARG 30 HB3 0.05 -0.06 0.09 -0.04 1.80 1.83 1nmrA2 ARG 30 HG2 0.02 0.23 0.11 -0.04 1.67 1.99 1nmrA2 ARG 30 HG3 0.03 -0.05 -0.03 -0.04 1.67 1.57 1nmrA2 ARG 30 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 1nmrA2 ARG 30 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.12 1nmrA2 LEU 31 H 0.05 0.31 -0.69 -0.55 8.37 7.50 1nmrA2 LEU 31 HA 0.32 0.04 0.53 -0.75 4.35 4.48 1nmrA2 LEU 31 HB2 0.07 0.36 0.24 -0.04 1.64 2.27 1nmrA2 LEU 31 HB3 0.00 -0.09 0.04 -0.04 1.64 1.56 1nmrA2 LEU 31 HG 0.40 -0.09 -0.03 -0.04 1.64 1.88 1nmrA2 LEU 31 HD13 0.09 0.08 -0.12 -0.04 0.93 0.93 1nmrA2 LEU 31 HD23 0.15 -0.01 -0.20 -0.04 0.89 0.79 1nmrA2 TYR 32 H 0.05 0.73 0.14 -0.55 8.29 8.66 1nmrA2 TYR 32 HA -0.23 -0.08 0.37 -0.75 4.56 3.87 1nmrA2 TYR 32 HB2 -0.07 0.12 0.16 -0.04 3.06 3.22 1nmrA2 TYR 32 HB3 -0.07 0.11 0.08 -0.04 2.98 3.06 1nmrA2 TYR 32 HD2 -0.05 0.06 -0.21 -0.04 7.15 6.91 1nmrA2 TYR 32 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 1nmrA2 ASN 33 H 0.03 0.36 -0.58 -0.55 8.53 7.79 1nmrA2 ASN 33 HA 0.07 0.01 0.47 -0.75 4.76 4.56 1nmrA2 ASN 33 HB2 0.05 0.01 0.06 -0.04 2.88 2.95 1nmrA2 ASN 33 HB3 0.04 0.13 0.03 -0.04 2.79 2.95 1nmrA2 ASN 33 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 1nmrA2 ASN 33 HD22 0.03 -0.01 0.00 -0.04 7.74 7.72 1nmrA2 HIS 34 H -0.08 0.43 -0.19 -0.55 8.41 8.03 1nmrA2 HIS 34 HA 0.00 0.04 0.45 -0.75 4.63 4.37 1nmrA2 HIS 34 HB2 -0.00 -0.06 0.10 -0.04 3.26 3.26 1nmrA2 HIS 34 HB3 0.01 0.15 0.22 -0.04 3.20 3.53 1nmrA2 HIS 34 HD2 0.01 0.01 0.15 -0.04 6.97 7.09 1nmrA2 HIS 34 HE1 -0.03 -0.09 -0.15 -0.04 7.75 7.43 1nmrA2 ILE 35 H -0.62 0.39 -0.19 -0.55 8.25 7.28 1nmrA2 ILE 35 HA 0.10 0.15 0.75 -0.75 4.18 4.42 1nmrA2 ILE 35 HB 0.20 0.04 -0.03 -0.04 1.89 2.06 1nmrA2 ILE 35 HG12 -0.13 0.05 -0.18 -0.04 1.49 1.19 1nmrA2 ILE 35 HG13 -0.00 -0.01 0.11 -0.04 1.21 1.26 1nmrA2 ILE 35 HG23 -0.51 0.05 -0.05 -0.04 0.93 0.38 1nmrA2 ILE 35 HD13 -0.04 -0.03 -0.13 -0.04 0.88 0.64 1nmrA2 VAL 36 H -0.23 0.70 0.00 -0.55 8.24 8.16 1nmrA2 VAL 36 HA -0.27 -0.08 0.30 -0.75 4.13 3.32 1nmrA2 VAL 36 HB 0.06 0.14 0.12 -0.04 2.12 2.40 1nmrA2 VAL 36 HG13 0.05 0.04 0.08 -0.04 0.97 1.10 1nmrA2 VAL 36 HG23 0.17 -0.02 -0.04 -0.04 0.95 1.02 1nmrA2 ALA 37 H -0.01 0.29 -0.29 -0.55 8.40 7.84 1nmrA2 ALA 37 HA 0.00 0.06 0.43 -0.75 4.34 4.08 1nmrA2 ALA 37 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1nmrA2 ILE 38 H -0.02 0.03 -0.68 -0.55 8.25 7.04 1nmrA2 ILE 38 HA 0.00 0.11 0.76 -0.75 4.18 4.30 1nmrA2 ILE 38 HB 0.02 -0.12 0.23 -0.04 1.89 1.98 1nmrA2 ILE 38 HG12 0.04 0.14 0.23 -0.04 1.49 1.86 1nmrA2 ILE 38 HG13 0.05 -0.03 0.13 -0.04 1.21 1.31 1nmrA2 ILE 38 HG23 0.01 -0.02 0.02 -0.04 0.93 0.90 1nmrA2 ILE 38 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 1nmrA2 ASN 39 H -0.04 0.50 0.15 -0.55 8.53 8.60 1nmrA2 ASN 39 HA -0.03 0.24 0.93 -0.75 4.76 5.15 1nmrA2 ASN 39 HB2 -0.02 -0.04 0.11 -0.04 2.88 2.89 1nmrA2 ASN 39 HB3 -0.04 -0.12 0.05 -0.04 2.79 2.64 1nmrA2 ASN 39 HD21 -0.02 -0.07 0.01 -0.04 7.03 6.91 1nmrA2 ASN 39 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.69 1nmrA2 PRO 40 HA -0.11 0.03 0.44 -0.51 4.44 4.30 1nmrA2 PRO 40 HB2 -0.01 -0.03 0.00 -0.04 2.28 2.21 1nmrA2 PRO 40 HB3 0.00 0.00 0.13 -0.04 2.02 2.11 1nmrA2 PRO 40 HG2 -0.01 -0.02 0.04 -0.04 2.03 2.01 1nmrA2 PRO 40 HG3 -0.01 0.34 0.11 -0.04 2.03 2.42 1nmrA2 PRO 40 HD2 -0.02 0.05 0.09 -0.04 3.68 3.75 1nmrA2 PRO 40 HD3 -0.03 0.26 -0.68 -0.04 3.65 3.16 1nmrA2 ALA 41 H -0.03 0.17 -0.46 -0.55 8.40 7.53 1nmrA2 ALA 41 HA -0.01 0.14 0.68 -0.75 4.34 4.40 1nmrA2 ALA 41 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 1nmrA2 ALA 42 H -0.09 0.16 -0.49 -0.55 8.40 7.44 1nmrA2 ALA 42 HA -0.01 0.12 0.51 -0.75 4.34 4.21 1nmrA2 ALA 42 HB3 -0.03 0.07 -0.06 -0.04 1.41 1.35 1nmrA2 ALA 43 H -0.22 0.48 0.10 -0.55 8.40 8.21 1nmrA2 ALA 43 HA -0.30 0.02 0.33 -0.75 4.34 3.63 1nmrA2 ALA 43 HB3 -1.31 0.05 0.08 -0.04 1.41 0.19 1nmrA2 ALA 44 H -0.04 0.18 -0.22 -0.55 8.40 7.77 1nmrA2 ALA 44 HA 0.27 0.06 0.34 -0.75 4.34 4.25 1nmrA2 ALA 44 HB3 0.11 0.03 0.02 -0.04 1.41 1.53 1nmrA2 LYS 45 H 0.01 0.31 -0.37 -0.55 8.42 7.82 1nmrA2 LYS 45 HA 0.02 0.09 0.59 -0.75 4.32 4.27 1nmrA2 LYS 45 HB2 0.03 0.07 0.14 -0.04 1.87 2.08 1nmrA2 LYS 45 HB3 0.07 -0.01 -0.06 -0.04 1.79 1.76 1nmrA2 LYS 45 HG2 0.05 -0.06 -0.12 -0.04 1.46 1.29 1nmrA2 LYS 45 HG3 0.07 0.01 -0.15 -0.04 1.46 1.35 1nmrA2 LYS 45 HD2 0.28 0.05 -0.08 -0.04 1.69 1.90 1nmrA2 LYS 45 HD3 0.03 -0.05 0.00 -0.04 1.68 1.63 1nmrA2 LYS 45 HE2 0.09 -0.09 -0.13 -0.04 2.99 2.83 1nmrA2 LYS 45 HE3 0.31 0.15 -0.07 -0.04 2.99 3.34 1nmrA2 VAL 46 H -0.00 0.76 0.04 -0.55 8.24 8.49 1nmrA2 VAL 46 HA 0.04 0.03 0.33 -0.75 4.13 3.77 1nmrA2 VAL 46 HB -0.05 -0.06 0.03 -0.04 2.12 2.01 1nmrA2 VAL 46 HG13 0.12 -0.01 -0.17 -0.04 0.97 0.86 1nmrA2 VAL 46 HG23 -0.01 -0.03 -0.38 -0.04 0.95 0.50 1nmrA2 THR 47 H 0.01 0.85 0.05 -0.55 8.28 8.65 1nmrA2 THR 47 HA 0.05 0.00 0.35 -0.75 4.39 4.04 1nmrA2 THR 47 HB 0.18 0.04 0.05 -0.04 4.32 4.56 1nmrA2 THR 47 HG23 0.07 0.04 -0.04 -0.04 1.22 1.26 1nmrA2 GLY 48 H 0.05 0.25 -0.31 -0.55 8.43 7.87 1nmrA2 GLY 48 HA2 0.01 0.03 0.44 -0.51 4.01 3.99 1nmrA2 GLY 48 HA3 0.01 0.05 0.31 -0.51 4.01 3.86 1nmrA2 MET 49 H -0.00 0.52 0.01 -0.55 8.47 8.45 1nmrA2 MET 49 HA -0.05 0.03 0.39 -0.75 4.52 4.14 1nmrA2 MET 49 HB2 0.03 0.11 0.03 -0.04 2.15 2.28 1nmrA2 MET 49 HB3 0.01 -0.11 -0.14 -0.04 2.03 1.75 1nmrA2 MET 49 HG2 -0.08 -0.00 0.12 -0.04 2.63 2.63 1nmrA2 MET 49 HG3 -0.06 -0.06 -0.02 -0.04 2.56 2.39 1nmrA2 MET 49 HE3 -0.13 -0.02 -0.14 -0.04 2.10 1.76 1nmrA2 LEU 50 H 0.03 0.35 -0.09 -0.55 8.37 8.11 1nmrA2 LEU 50 HA 0.04 -0.10 0.32 -0.75 4.35 3.86 1nmrA2 LEU 50 HB2 0.05 0.25 0.08 -0.04 1.64 1.98 1nmrA2 LEU 50 HB3 0.03 -0.00 -0.18 -0.04 1.64 1.45 1nmrA2 LEU 50 HG 0.03 -0.04 -0.32 -0.04 1.64 1.27 1nmrA2 LEU 50 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 1nmrA2 LEU 50 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 1nmrA2 LEU 51 H 0.02 0.24 0.12 -0.55 8.37 8.20 1nmrA2 LEU 51 HA 0.02 -0.04 0.51 -0.75 4.35 4.08 1nmrA2 LEU 51 HB2 0.01 0.10 0.25 -0.04 1.64 1.96 1nmrA2 LEU 51 HB3 0.01 -0.06 0.13 -0.04 1.64 1.69 1nmrA2 LEU 51 HG 0.01 -0.03 -0.03 -0.04 1.64 1.56 1nmrA2 LEU 51 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 1nmrA2 LEU 51 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1nmrA2 GLU 52 H 0.03 0.38 0.21 -0.55 8.60 8.68 1nmrA2 GLU 52 HA 0.04 0.25 0.65 -0.75 4.29 4.48 1nmrA2 GLU 52 HB2 0.04 -0.20 -0.08 -0.04 2.09 1.81 1nmrA2 GLU 52 HB3 0.05 -0.17 0.08 -0.04 1.99 1.92 1nmrA2 GLU 52 HG2 0.05 0.15 -0.64 -0.04 2.34 1.86 1nmrA2 GLU 52 HG3 0.07 -0.03 -0.19 -0.04 2.34 2.16 1nmrA2 MET 53 H 0.04 0.16 0.10 -0.55 8.47 8.21 1nmrA2 MET 53 HA 0.02 0.18 0.47 -0.75 4.52 4.43 1nmrA2 MET 53 HB2 0.02 -0.07 0.20 -0.04 2.15 2.26 1nmrA2 MET 53 HB3 0.01 0.05 0.02 -0.04 2.03 2.06 1nmrA2 MET 53 HG2 0.03 0.02 0.05 -0.04 2.63 2.68 1nmrA2 MET 53 HG3 0.02 0.03 0.04 -0.04 2.56 2.60 1nmrA2 MET 53 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.07 1nmrA2 ASP 54 H 0.02 0.07 0.04 -0.55 8.40 7.97 1nmrA2 ASP 54 HA 0.01 0.23 0.68 -0.75 4.63 4.79 1nmrA2 ASP 54 HB2 0.00 0.07 0.02 -0.04 2.71 2.76 1nmrA2 ASP 54 HB3 0.00 0.07 0.07 -0.04 2.70 2.80 1nmrA2 ASN 55 H 0.01 0.13 0.07 -0.55 8.53 8.19 1nmrA2 ASN 55 HA 0.01 0.04 0.30 -0.75 4.76 4.35 1nmrA2 ASN 55 HB2 0.01 -0.01 0.15 -0.04 2.88 3.00 1nmrA2 ASN 55 HB3 0.02 -0.04 0.03 -0.04 2.79 2.76 1nmrA2 ASN 55 HD21 0.00 -0.10 0.09 -0.04 7.03 6.98 1nmrA2 ASN 55 HD22 0.00 -0.06 -0.39 -0.04 7.74 7.26 1nmrA2 GLY 56 H 0.02 -0.15 -1.00 -0.55 8.43 6.75 1nmrA2 GLY 56 HA2 0.02 0.24 0.48 -0.51 4.01 4.24 1nmrA2 GLY 56 HA3 0.02 0.39 0.28 -0.51 4.01 4.19 1nmrA2 GLU 57 H 0.01 0.35 -0.16 -0.55 8.60 8.25 1nmrA2 GLU 57 HA 0.01 0.01 0.31 -0.75 4.29 3.86 1nmrA2 GLU 57 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 1nmrA2 GLU 57 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 1nmrA2 GLU 57 HG2 0.01 0.26 0.25 -0.04 2.34 2.82 1nmrA2 GLU 57 HG3 0.01 -0.07 0.15 -0.04 2.34 2.39 1nmrA2 ILE 58 H 0.00 0.26 -0.46 -0.55 8.25 7.50 1nmrA2 ILE 58 HA -0.00 -0.00 0.31 -0.75 4.18 3.74 1nmrA2 ILE 58 HB -0.00 0.22 0.02 -0.04 1.89 2.09 1nmrA2 ILE 58 HG12 -0.00 -0.05 -0.03 -0.04 1.49 1.36 1nmrA2 ILE 58 HG13 -0.00 -0.02 -0.03 -0.04 1.21 1.11 1nmrA2 ILE 58 HG23 -0.01 -0.03 -0.22 -0.04 0.93 0.63 1nmrA2 ILE 58 HD13 0.00 0.04 -0.11 -0.04 0.88 0.78 1nmrA2 LEU 59 H 0.01 0.49 -0.14 -0.55 8.37 8.17 1nmrA2 LEU 59 HA 0.00 -0.12 0.24 -0.75 4.35 3.72 1nmrA2 LEU 59 HB2 0.02 -0.11 -0.00 -0.04 1.64 1.50 1nmrA2 LEU 59 HB3 0.01 0.13 0.18 -0.04 1.64 1.92 1nmrA2 LEU 59 HG 0.01 -0.01 -0.14 -0.04 1.64 1.46 1nmrA2 LEU 59 HD13 0.01 -0.04 -0.33 -0.04 0.93 0.53 1nmrA2 LEU 59 HD23 0.02 -0.07 -0.13 -0.04 0.89 0.66 1nmrA2 ASN 60 H 0.01 0.46 -0.66 -0.55 8.53 7.79 1nmrA2 ASN 60 HA 0.01 -0.05 0.31 -0.75 4.76 4.27 1nmrA2 ASN 60 HB2 0.00 0.04 0.12 -0.04 2.88 3.01 1nmrA2 ASN 60 HB3 0.00 0.04 0.04 -0.04 2.79 2.83 1nmrA2 ASN 60 HD21 0.01 0.00 0.07 -0.04 7.03 7.07 1nmrA2 ASN 60 HD22 0.00 -0.06 0.04 -0.04 7.74 7.69 1nmrA2 LEU 61 H -0.00 0.89 -0.45 -0.55 8.37 8.26 1nmrA2 LEU 61 HA -0.00 0.17 0.88 -0.75 4.35 4.65 1nmrA2 LEU 61 HB2 -0.01 -0.05 0.14 -0.04 1.64 1.69 1nmrA2 LEU 61 HB3 -0.00 -0.06 0.10 -0.04 1.64 1.64 1nmrA2 LEU 61 HG -0.00 -0.02 -0.36 -0.04 1.64 1.21 1nmrA2 LEU 61 HD13 -0.00 0.01 0.00 -0.04 0.93 0.89 1nmrA2 LEU 61 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1nmrA2 LEU 62 H 0.00 0.34 -0.22 -0.55 8.37 7.95 1nmrA2 LEU 62 HA -0.02 -0.05 0.34 -0.75 4.35 3.86 1nmrA2 LEU 62 HB2 0.00 -0.03 0.12 -0.04 1.64 1.69 1nmrA2 LEU 62 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 1nmrA2 LEU 62 HG 0.01 0.27 0.10 -0.04 1.64 1.98 1nmrA2 LEU 62 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 1nmrA2 LEU 62 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.83 1nmrA2 ASP 63 H -0.03 -0.02 0.21 -0.55 8.40 8.01 1nmrA2 ASP 63 HA -0.02 0.23 0.90 -0.75 4.63 4.99 1nmrA2 ASP 63 HB2 -0.02 -0.04 0.15 -0.04 2.71 2.75 1nmrA2 ASP 63 HB3 -0.03 -0.19 0.09 -0.04 2.70 2.54 1nmrA2 THR 64 H -0.02 0.16 0.17 -0.55 8.28 8.03 1nmrA2 THR 64 HA -0.05 0.15 0.54 -0.75 4.39 4.27 1nmrA2 THR 64 HB -0.02 0.01 0.13 -0.04 4.32 4.40 1nmrA2 THR 64 HG23 -0.02 0.01 0.00 -0.04 1.22 1.18 1nmrA2 PRO 65 HA -0.03 0.18 0.45 -0.51 4.44 4.52 1nmrA2 PRO 65 HB2 -0.02 0.07 0.01 -0.04 2.28 2.29 1nmrA2 PRO 65 HB3 -0.02 0.09 0.07 -0.04 2.02 2.12 1nmrA2 PRO 65 HG2 -0.02 -0.06 0.14 -0.04 2.03 2.05 1nmrA2 PRO 65 HG3 -0.01 0.13 0.10 -0.04 2.03 2.20 1nmrA2 PRO 65 HD2 -0.02 -0.03 0.17 -0.04 3.68 3.75 1nmrA2 PRO 65 HD3 -0.02 0.18 0.20 -0.04 3.65 3.97 1nmrA2 GLY 66 H -0.03 0.15 -0.01 -0.55 8.43 8.00 1nmrA2 GLY 66 HA2 -0.02 0.06 0.33 -0.51 4.01 3.87 1nmrA2 GLY 66 HA3 -0.02 0.10 0.27 -0.51 4.01 3.84 1nmrA2 LEU 67 H -0.05 0.09 -0.32 -0.55 8.37 7.54 1nmrA2 LEU 67 HA -0.06 0.06 0.28 -0.75 4.35 3.88 1nmrA2 LEU 67 HB2 -0.08 0.21 0.22 -0.04 1.64 1.95 1nmrA2 LEU 67 HB3 -0.20 0.04 0.06 -0.04 1.64 1.50 1nmrA2 LEU 67 HG -0.05 -0.03 0.05 -0.04 1.64 1.57 1nmrA2 LEU 67 HD13 -0.06 0.01 -0.09 -0.04 0.93 0.75 1nmrA2 LEU 67 HD23 -0.02 0.02 -0.15 -0.04 0.89 0.70 1nmrA2 LEU 68 H -0.17 0.37 -0.12 -0.55 8.37 7.90 1nmrA2 LEU 68 HA -0.28 -0.04 0.29 -0.75 4.35 3.57 1nmrA2 LEU 68 HB2 -0.11 0.60 0.27 -0.04 1.64 2.36 1nmrA2 LEU 68 HB3 -0.06 -0.05 -0.00 -0.04 1.64 1.49 1nmrA2 LEU 68 HG -0.08 -0.06 -0.01 -0.04 1.64 1.45 1nmrA2 LEU 68 HD13 -0.38 -0.02 0.06 -0.04 0.93 0.55 1nmrA2 LEU 68 HD23 -0.01 0.01 0.05 -0.04 0.89 0.90 1nmrA2 ASP 69 H -0.06 0.40 -0.81 -0.55 8.40 7.38 1nmrA2 ASP 69 HA -0.02 0.06 0.66 -0.75 4.63 4.57 1nmrA2 ASP 69 HB2 -0.02 0.08 0.05 -0.04 2.71 2.77 1nmrA2 ASP 69 HB3 -0.02 -0.01 0.16 -0.04 2.70 2.78 1nmrA2 ALA 70 H -0.03 0.95 0.28 -0.55 8.40 9.06 1nmrA2 ALA 70 HA -0.01 -0.04 0.45 -0.75 4.34 3.99 1nmrA2 ALA 70 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 1nmrA2 LYS 71 H -0.02 0.57 -0.54 -0.55 8.42 7.87 1nmrA2 LYS 71 HA 0.03 0.07 0.48 -0.75 4.32 4.15 1nmrA2 LYS 71 HB2 -0.02 0.07 -0.04 -0.04 1.87 1.83 1nmrA2 LYS 71 HB3 0.16 -0.09 -0.15 -0.04 1.79 1.67 1nmrA2 LYS 71 HG2 -0.04 0.08 -0.07 -0.04 1.46 1.38 1nmrA2 LYS 71 HG3 -0.11 -0.07 -0.27 -0.04 1.46 0.97 1nmrA2 LYS 71 HD2 0.08 0.01 -0.10 -0.04 1.69 1.64 1nmrA2 LYS 71 HD3 0.09 -0.06 -0.07 -0.04 1.68 1.61 1nmrA2 LYS 71 HE2 0.04 0.08 -0.07 -0.04 2.99 3.00 1nmrA2 LYS 71 HE3 0.02 -0.02 -0.20 -0.04 2.99 2.75 1nmrA2 VAL 72 H 0.01 0.42 -0.10 -0.55 8.24 8.03 1nmrA2 VAL 72 HA 0.02 0.00 0.41 -0.75 4.13 3.80 1nmrA2 VAL 72 HB 0.00 -0.03 0.02 -0.04 2.12 2.07 1nmrA2 VAL 72 HG13 0.03 0.03 0.08 -0.04 0.97 1.06 1nmrA2 VAL 72 HG23 -0.00 0.06 0.19 -0.04 0.95 1.16 1nmrA2 GLN 73 H 0.00 0.57 -0.06 -0.55 8.47 8.43 1nmrA2 GLN 73 HA -0.00 0.06 0.40 -0.75 4.36 4.07 1nmrA2 GLN 73 HB2 -0.00 -0.03 0.10 -0.04 2.15 2.18 1nmrA2 GLN 73 HB3 -0.00 -0.02 0.00 -0.04 2.02 1.96 1nmrA2 GLN 73 HG2 -0.00 0.41 0.19 -0.04 2.40 2.96 1nmrA2 GLN 73 HG3 -0.01 -0.06 -0.02 -0.04 2.39 2.27 1nmrA2 GLN 73 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1nmrA2 GLN 73 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 1nmrA2 GLU 74 H 0.01 0.37 -0.24 -0.55 8.60 8.19 1nmrA2 GLU 74 HA 0.00 -0.01 0.36 -0.75 4.29 3.90 1nmrA2 GLU 74 HB2 0.01 -0.04 0.20 -0.04 2.09 2.21 1nmrA2 GLU 74 HB3 0.02 0.21 0.17 -0.04 1.99 2.35 1nmrA2 GLU 74 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 1nmrA2 GLU 74 HG3 0.03 -0.17 0.00 -0.04 2.34 2.16 1nmrA2 ALA 75 H 0.02 0.39 -0.49 -0.55 8.40 7.77 1nmrA2 ALA 75 HA 0.04 0.06 0.52 -0.75 4.34 4.21 1nmrA2 ALA 75 HB3 0.02 0.01 0.06 -0.04 1.41 1.47 1nmrA2 LEU 76 H 0.01 0.55 -0.05 -0.55 8.37 8.33 1nmrA2 LEU 76 HA 0.00 0.06 0.57 -0.75 4.35 4.22 1nmrA2 LEU 76 HB2 -0.00 0.28 0.21 -0.04 1.64 2.09 1nmrA2 LEU 76 HB3 -0.00 -0.03 -0.02 -0.04 1.64 1.54 1nmrA2 LEU 76 HG -0.01 -0.03 0.01 -0.04 1.64 1.58 1nmrA2 LEU 76 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 1nmrA2 LEU 76 HD23 -0.00 -0.01 0.08 -0.04 0.89 0.92 1nmrA2 GLU 77 H -0.00 0.78 -0.07 -0.55 8.60 8.76 1nmrA2 GLU 77 HA -0.01 0.05 0.47 -0.75 4.29 4.05 1nmrA2 GLU 77 HB2 -0.01 0.16 0.06 -0.04 2.09 2.26 1nmrA2 GLU 77 HB3 -0.02 -0.01 -0.04 -0.04 1.99 1.88 1nmrA2 GLU 77 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.21 1nmrA2 GLU 77 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 1nmrA2 VAL 78 H -0.02 0.25 -0.27 -0.55 8.24 7.65 1nmrA2 VAL 78 HA -0.08 0.07 0.62 -0.75 4.13 3.99 1nmrA2 VAL 78 HB -0.09 -0.06 0.11 -0.04 2.12 2.04 1nmrA2 VAL 78 HG13 0.03 -0.03 0.12 -0.04 0.97 1.05 1nmrA2 VAL 78 HG23 -0.45 -0.03 -0.06 -0.04 0.95 0.36 1nmrA2 LEU 79 H 0.00 0.48 -0.03 -0.55 8.37 8.27 1nmrA2 LEU 79 HA 0.02 0.12 0.41 -0.75 4.35 4.15 1nmrA2 LEU 79 HB2 -0.01 0.15 -0.50 -0.04 1.64 1.25 1nmrA2 LEU 79 HB3 0.00 -0.14 0.12 -0.04 1.64 1.58 1nmrA2 LEU 79 HG 0.01 0.06 0.16 -0.04 1.64 1.83 1nmrA2 LEU 79 HD13 -0.00 0.02 0.05 -0.04 0.93 0.96 1nmrA2 LEU 79 HD23 0.01 -0.02 0.08 -0.04 0.89 0.92 1nmrA2 ASN 80 H 0.02 0.16 0.16 -0.55 8.53 8.33 1nmrA2 ASN 80 HA 0.07 0.07 0.38 -0.75 4.76 4.53 1nmrA2 ASN 80 HB2 0.02 0.01 0.12 -0.04 2.88 2.99 1nmrA2 ASN 80 HB3 0.03 0.02 0.11 -0.04 2.79 2.91 1nmrA2 ASN 80 HD21 0.03 0.02 0.05 -0.04 7.03 7.09 1nmrA2 ASN 80 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 1nmrA2 ARG 81 H 0.01 0.18 -0.87 -0.55 8.46 7.22 1nmrA2 ARG 81 HA 0.01 -0.01 0.30 -0.75 4.34 3.88 1nmrA2 ARG 81 HB2 -0.05 0.29 0.12 -0.04 1.90 2.22 1nmrA2 ARG 81 HB3 -0.02 -0.08 0.17 -0.04 1.80 1.83 1nmrA2 ARG 81 HG2 -0.01 -0.08 0.01 -0.04 1.67 1.55 1nmrA2 ARG 81 HG3 -0.01 -0.15 0.00 -0.04 1.67 1.48 1nmrA2 ARG 81 HD2 -0.02 0.10 -0.10 -0.04 3.22 3.17 1nmrA2 ARG 81 HD3 -0.03 -0.01 0.05 -0.04 3.22 3.19 1nmrA2 HIS 82 H 0.11 0.10 -1.40 -0.55 8.41 6.67 1nmrA2 HIS 82 HA 0.00 0.05 0.44 -0.75 4.63 4.37 1nmrA2 HIS 82 HB2 0.01 0.03 0.06 -0.04 3.26 3.32 1nmrA2 HIS 82 HB3 0.01 -0.05 0.18 -0.04 3.20 3.29 1nmrA2 HIS 82 HD2 0.01 -0.02 -0.06 -0.04 6.97 6.85 1nmrA2 HIS 82 HE1 0.01 -0.05 -0.07 -0.04 7.75 7.59 1nmrA2 MET 83 H 0.02 0.66 0.33 -0.55 8.47 8.93 1nmrA2 MET 83 HA 0.06 0.06 0.48 -0.75 4.52 4.36 1nmrA2 MET 83 HB2 0.04 0.16 -0.50 -0.04 2.15 1.81 1nmrA2 MET 83 HB3 0.02 -0.10 -0.16 -0.04 2.03 1.75 1nmrA2 MET 83 HG2 0.02 -0.12 0.05 -0.04 2.63 2.54 1nmrA2 MET 83 HG3 0.03 -0.10 0.20 -0.04 2.56 2.64 1nmrA2 MET 83 HE3 0.03 0.04 0.10 -0.04 2.10 2.23 1nmrA2 ASN 84 H 0.02 0.12 0.14 -0.55 8.53 8.27 1nmrA2 ASN 84 HA 0.01 0.18 0.61 -0.75 4.76 4.81 1nmrA2 ASN 84 HB2 0.01 -0.05 0.13 -0.04 2.88 2.94 1nmrA2 ASN 84 HB3 0.01 0.04 0.02 -0.04 2.79 2.81 1nmrA2 ASN 84 HD21 0.03 -0.12 -0.00 -0.04 7.03 6.89 1nmrA2 ASN 84 HD22 0.02 0.03 -0.04 -0.04 7.74 7.72 1nmrA2 VAL 85 H 0.01 -0.00 -0.09 -0.55 8.24 7.61 1nmrA2 VAL 85 HA 0.00 0.27 0.69 -0.75 4.13 4.34 1nmrA2 VAL 85 HB 0.01 0.00 0.05 -0.04 2.12 2.13 1nmrA2 VAL 85 HG13 0.00 0.01 0.02 -0.04 0.97 0.97 1nmrA2 VAL 85 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.78