============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 9 0.900 -18.268 14.578 -7.275 -99.200 -91.000 TYR 16 0.840 -4.627 8.939 -8.480 -99.200 -91.000 TYR 26 0.840 7.146 -7.331 -8.900 -99.200 -91.000 PHE 48 1.000 5.467 6.014 -1.825 -99.200 -91.000 HIS 49 0.900 12.597 12.137 -2.594 -99.200 -91.000 TRP 55 1.040 2.121 10.137 -6.561 -99.200 -91.000 TRP6 55 1.020 1.368 8.661 -4.836 -99.200 -91.000 HIS 68 0.900 2.548 5.655 8.193 -99.200 -91.000 TYR 87 0.840 -3.232 -15.104 -7.804 -99.200 -91.000 PHE 89 1.000 -2.422 -5.374 -9.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j26A9 GLY 1 HA2 0.01 -0.12 0.15 -0.51 4.01 3.54 1j26A9 GLY 1 HA3 0.01 0.03 0.14 -0.51 4.01 3.68 1j26A9 SER 2 H 0.01 0.11 0.00 -0.55 8.46 8.04 1j26A9 SER 2 HA 0.01 0.00 0.64 -0.75 4.49 4.39 1j26A9 SER 2 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 1j26A9 SER 2 HB3 0.01 0.03 0.06 -0.04 3.93 4.00 1j26A9 SER 3 H 0.01 0.21 0.11 -0.55 8.46 8.25 1j26A9 SER 3 HA 0.02 -0.00 0.21 -0.75 4.49 3.96 1j26A9 SER 3 HB2 0.02 0.22 0.06 -0.04 3.95 4.21 1j26A9 SER 3 HB3 0.03 -0.04 -0.06 -0.04 3.93 3.82 1j26A9 GLY 4 H 0.03 0.13 0.09 -0.55 8.43 8.13 1j26A9 GLY 4 HA2 0.01 0.14 0.66 -0.51 4.01 4.32 1j26A9 GLY 4 HA3 0.02 -0.02 0.33 -0.51 4.01 3.82 1j26A9 SER 5 H 0.00 0.11 0.17 -0.55 8.46 8.19 1j26A9 SER 5 HA -0.01 0.12 0.36 -0.75 4.49 4.21 1j26A9 SER 5 HB2 -0.06 0.28 0.13 -0.04 3.95 4.26 1j26A9 SER 5 HB3 -0.02 0.02 0.17 -0.04 3.93 4.06 1j26A9 SER 6 H 0.01 0.00 -0.14 -0.55 8.46 7.79 1j26A9 SER 6 HA 0.03 -0.02 0.23 -0.75 4.49 3.98 1j26A9 SER 6 HB2 0.13 0.13 -0.30 -0.04 3.95 3.87 1j26A9 SER 6 HB3 0.24 0.02 0.12 -0.04 3.93 4.27 1j26A9 GLY 7 H -0.11 0.15 -0.61 -0.55 8.43 7.30 1j26A9 GLY 7 HA2 -0.11 -0.01 0.27 -0.51 4.01 3.65 1j26A9 GLY 7 HA3 -0.27 0.12 0.54 -0.51 4.01 3.89 1j26A9 GLU 8 H -0.36 0.23 -0.07 -0.55 8.60 7.86 1j26A9 GLU 8 HA -0.20 0.13 0.45 -0.75 4.29 3.92 1j26A9 GLU 8 HB2 -0.08 0.05 -0.00 -0.04 2.09 2.01 1j26A9 GLU 8 HB3 -0.07 -0.03 0.15 -0.04 1.99 1.99 1j26A9 GLU 8 HG2 -0.04 -0.01 -0.15 -0.04 2.34 2.11 1j26A9 GLU 8 HG3 -0.05 0.03 0.06 -0.04 2.34 2.34 1j26A9 HIS 9 H -0.14 0.41 0.11 -0.55 8.41 8.24 1j26A9 HIS 9 HA 0.01 0.06 0.52 -0.75 4.63 4.45 1j26A9 HIS 9 HB2 0.01 0.11 0.02 -0.04 3.26 3.36 1j26A9 HIS 9 HB3 0.01 0.06 0.09 -0.04 3.20 3.32 1j26A9 HIS 9 HD2 0.01 -0.01 -0.10 -0.04 6.97 6.83 1j26A9 HIS 9 HE1 0.01 0.05 -0.08 -0.04 7.75 7.69 1j26A9 ALA 10 H 0.10 0.15 0.13 -0.55 8.40 8.24 1j26A9 ALA 10 HA 0.07 0.18 0.80 -0.75 4.34 4.64 1j26A9 ALA 10 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1j26A9 LYS 11 H 0.04 0.16 0.11 -0.55 8.42 8.18 1j26A9 LYS 11 HA 0.04 0.03 0.31 -0.75 4.32 3.95 1j26A9 LYS 11 HB2 0.03 -0.06 -0.13 -0.04 1.87 1.67 1j26A9 LYS 11 HB3 0.02 0.16 -0.01 -0.04 1.79 1.91 1j26A9 LYS 11 HG2 0.04 0.02 0.18 -0.04 1.46 1.66 1j26A9 LYS 11 HG3 0.04 -0.01 0.08 -0.04 1.46 1.53 1j26A9 LYS 11 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1j26A9 LYS 11 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1j26A9 LYS 11 HE2 0.00 0.00 0.02 -0.04 2.99 2.98 1j26A9 LYS 11 HE3 0.03 -0.00 0.01 -0.04 2.99 2.98 1j26A9 GLN 12 H 0.05 0.06 -0.58 -0.55 8.47 7.45 1j26A9 GLN 12 HA -0.03 0.14 0.48 -0.75 4.36 4.20 1j26A9 GLN 12 HB2 0.00 0.03 -0.27 -0.04 2.15 1.87 1j26A9 GLN 12 HB3 0.03 0.05 0.05 -0.04 2.02 2.11 1j26A9 GLN 12 HG2 -0.25 0.01 -0.08 -0.04 2.40 2.04 1j26A9 GLN 12 HG3 -0.97 -0.01 -0.07 -0.04 2.39 1.30 1j26A9 GLN 12 HE21 -0.14 -0.01 -0.04 -0.04 6.97 6.75 1j26A9 GLN 12 HE22 -0.07 -0.03 -0.04 -0.04 7.69 7.51 1j26A9 ALA 13 H 0.06 0.50 -0.35 -0.55 8.40 8.06 1j26A9 ALA 13 HA 0.04 0.15 0.47 -0.75 4.34 4.25 1j26A9 ALA 13 HB3 0.03 0.04 -0.17 -0.04 1.41 1.27 1j26A9 SER 14 H 0.01 0.26 0.06 -0.55 8.46 8.24 1j26A9 SER 14 HA -0.18 0.09 0.38 -0.75 4.49 4.03 1j26A9 SER 14 HB2 -0.07 0.05 0.16 -0.04 3.95 4.05 1j26A9 SER 14 HB3 -0.17 0.04 0.17 -0.04 3.93 3.93 1j26A9 SER 15 H -0.03 0.48 -0.57 -0.55 8.46 7.80 1j26A9 SER 15 HA -0.08 0.11 0.34 -0.75 4.49 4.10 1j26A9 SER 15 HB2 0.03 0.01 -0.07 -0.04 3.95 3.87 1j26A9 SER 15 HB3 -0.01 0.01 0.03 -0.04 3.93 3.93 1j26A9 TYR 16 H -0.44 0.06 -0.42 -0.55 8.29 6.94 1j26A9 TYR 16 HA -0.03 0.07 0.02 -0.75 4.56 3.86 1j26A9 TYR 16 HB2 -0.06 -0.01 -0.05 -0.04 3.06 2.90 1j26A9 TYR 16 HB3 -0.03 0.01 0.02 -0.04 2.98 2.94 1j26A9 TYR 16 HD2 -0.09 0.05 -0.12 -0.04 7.15 6.95 1j26A9 TYR 16 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.75 1j26A9 ILE 17 H -0.57 0.11 -0.23 -0.55 8.25 7.01 1j26A9 ILE 17 HA -0.59 0.02 0.26 -0.75 4.18 3.12 1j26A9 ILE 17 HB -0.13 0.01 -0.06 -0.04 1.89 1.67 1j26A9 ILE 17 HG12 -0.17 0.07 -0.23 -0.04 1.49 1.12 1j26A9 ILE 17 HG13 -0.09 0.06 -0.06 -0.04 1.21 1.07 1j26A9 ILE 17 HG23 -0.27 0.00 -0.15 -0.04 0.93 0.47 1j26A9 ILE 17 HD13 -0.13 -0.01 -0.06 -0.04 0.88 0.63 1j26A9 PRO 18 HA -0.11 0.07 0.42 -0.51 4.44 4.30 1j26A9 PRO 18 HB2 -0.22 -0.13 -0.03 -0.04 2.28 1.86 1j26A9 PRO 18 HB3 -0.17 0.06 0.05 -0.04 2.02 1.93 1j26A9 PRO 18 HG2 -0.95 0.04 0.01 -0.04 2.03 1.09 1j26A9 PRO 18 HG3 -0.51 0.07 0.02 -0.04 2.03 1.57 1j26A9 PRO 18 HD2 -1.17 0.10 0.09 -0.04 3.68 2.66 1j26A9 PRO 18 HD3 0.02 0.10 0.00 -0.04 3.65 3.73 1j26A9 LEU 19 H -0.07 0.05 0.21 -0.55 8.37 8.01 1j26A9 LEU 19 HA -0.06 0.22 0.72 -0.75 4.35 4.48 1j26A9 LEU 19 HB2 0.01 -0.03 0.18 -0.04 1.64 1.75 1j26A9 LEU 19 HB3 0.04 0.02 0.01 -0.04 1.64 1.66 1j26A9 LEU 19 HG 0.05 0.15 -0.05 -0.04 1.64 1.75 1j26A9 LEU 19 HD13 0.23 -0.01 -0.02 -0.04 0.93 1.08 1j26A9 LEU 19 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.89 1j26A9 ASP 20 H -0.04 0.02 0.11 -0.55 8.40 7.95 1j26A9 ASP 20 HA 0.00 0.12 0.30 -0.75 4.63 4.30 1j26A9 ASP 20 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.77 1j26A9 ASP 20 HB3 -0.03 -0.04 0.09 -0.04 2.70 2.68 1j26A9 ARG 21 H -0.09 -0.07 -0.57 -0.55 8.46 7.17 1j26A9 ARG 21 HA 0.02 0.05 0.43 -0.75 4.34 4.09 1j26A9 ARG 21 HB2 -0.28 0.01 -0.13 -0.04 1.90 1.45 1j26A9 ARG 21 HB3 -0.04 0.03 -0.07 -0.04 1.80 1.67 1j26A9 ARG 21 HG2 -0.05 -0.08 -0.04 -0.04 1.67 1.46 1j26A9 ARG 21 HG3 -0.18 -0.03 -0.01 -0.04 1.67 1.42 1j26A9 ARG 21 HD2 0.23 0.04 0.05 -0.04 3.22 3.49 1j26A9 ARG 21 HD3 0.14 0.04 0.08 -0.04 3.22 3.45 1j26A9 LEU 22 H -0.01 0.53 -0.37 -0.55 8.37 7.96 1j26A9 LEU 22 HA 0.17 0.10 0.86 -0.75 4.35 4.72 1j26A9 LEU 22 HB2 0.06 0.02 -0.05 -0.04 1.64 1.63 1j26A9 LEU 22 HB3 0.24 -0.03 0.08 -0.04 1.64 1.89 1j26A9 LEU 22 HG -0.19 0.24 -0.04 -0.04 1.64 1.61 1j26A9 LEU 22 HD13 -0.06 -0.03 -0.11 -0.04 0.93 0.69 1j26A9 LEU 22 HD23 -0.15 0.00 -0.28 -0.04 0.89 0.42 1j26A9 SER 23 H 0.16 0.52 0.37 -0.55 8.46 8.96 1j26A9 SER 23 HA 0.03 0.14 0.82 -0.75 4.49 4.72 1j26A9 SER 23 HB2 0.05 -0.11 0.14 -0.04 3.95 3.98 1j26A9 SER 23 HB3 0.03 -0.02 0.07 -0.04 3.93 3.96 1j26A9 ILE 24 H -0.05 0.29 0.18 -0.55 8.25 8.12 1j26A9 ILE 24 HA -0.08 0.25 0.95 -0.75 4.18 4.55 1j26A9 ILE 24 HB -0.08 -0.03 0.03 -0.04 1.89 1.77 1j26A9 ILE 24 HG12 0.06 -0.05 -0.08 -0.04 1.49 1.39 1j26A9 ILE 24 HG13 0.03 0.12 -0.24 -0.04 1.21 1.08 1j26A9 ILE 24 HG23 -0.22 0.02 -0.06 -0.04 0.93 0.63 1j26A9 ILE 24 HD13 0.03 0.00 -0.26 -0.04 0.88 0.61 1j26A9 SER 25 H -0.24 0.71 0.23 -0.55 8.46 8.62 1j26A9 SER 25 HA -0.32 0.14 0.90 -0.75 4.49 4.46 1j26A9 SER 25 HB2 -0.10 -0.02 -0.29 -0.04 3.95 3.50 1j26A9 SER 25 HB3 -0.09 -0.04 0.01 -0.04 3.93 3.77 1j26A9 TYR 26 H -0.39 0.17 0.19 -0.55 8.29 7.70 1j26A9 TYR 26 HA 0.02 0.25 1.06 -0.75 4.56 5.13 1j26A9 TYR 26 HB2 0.02 -0.02 0.15 -0.04 3.06 3.17 1j26A9 TYR 26 HB3 0.02 0.11 0.18 -0.04 2.98 3.26 1j26A9 TYR 26 HD2 0.03 0.06 0.07 -0.04 7.15 7.27 1j26A9 TYR 26 HE2 0.04 0.01 -0.05 -0.04 6.85 6.80 1j26A9 CYS 27 H 0.12 0.43 0.22 -0.55 8.50 8.72 1j26A9 CYS 27 HA 0.05 0.17 0.77 -0.75 4.58 4.82 1j26A9 CYS 27 HB2 0.03 0.01 -0.13 -0.04 2.97 2.85 1j26A9 CYS 27 HB3 0.03 -0.10 -0.05 -0.04 2.97 2.80 1j26A9 ARG 28 H 0.03 0.08 0.11 -0.55 8.46 8.13 1j26A9 ARG 28 HA 0.03 0.32 0.57 -0.75 4.34 4.51 1j26A9 ARG 28 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 1j26A9 ARG 28 HB3 0.02 -0.13 0.09 -0.04 1.80 1.74 1j26A9 ARG 28 HG2 0.01 0.06 -0.00 -0.04 1.67 1.69 1j26A9 ARG 28 HG3 0.01 -0.03 0.00 -0.04 1.67 1.62 1j26A9 ARG 28 HD2 0.01 0.14 -0.60 -0.04 3.22 2.73 1j26A9 ARG 28 HD3 0.01 0.13 -0.08 -0.04 3.22 3.23 1j26A9 SER 29 H 0.02 -0.04 -0.05 -0.55 8.46 7.84 1j26A9 SER 29 HA 0.01 -0.06 0.30 -0.75 4.49 3.99 1j26A9 SER 29 HB2 0.02 -0.10 -0.30 -0.04 3.95 3.53 1j26A9 SER 29 HB3 0.02 0.17 0.18 -0.04 3.93 4.25 1j26A9 SER 30 H 0.01 0.13 0.13 -0.55 8.46 8.18 1j26A9 SER 30 HA 0.01 0.27 0.78 -0.75 4.49 4.79 1j26A9 SER 30 HB2 0.00 0.06 0.02 -0.04 3.95 3.99 1j26A9 SER 30 HB3 0.00 0.11 0.07 -0.04 3.93 4.07 1j26A9 GLY 31 H 0.00 0.43 0.15 -0.55 8.43 8.47 1j26A9 GLY 31 HA2 0.00 0.11 0.14 -0.51 4.01 3.75 1j26A9 GLY 31 HA3 0.00 0.01 0.38 -0.51 4.01 3.89 1j26A9 PRO 32 HA 0.00 0.16 0.72 -0.51 4.44 4.82 1j26A9 PRO 32 HB2 0.00 0.06 -0.01 -0.04 2.28 2.29 1j26A9 PRO 32 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1j26A9 PRO 32 HG2 0.00 0.06 0.03 -0.04 2.03 2.08 1j26A9 PRO 32 HG3 0.00 0.07 0.05 -0.04 2.03 2.11 1j26A9 PRO 32 HD2 0.00 0.06 0.11 -0.04 3.68 3.81 1j26A9 PRO 32 HD3 0.00 0.16 0.12 -0.04 3.65 3.89 1j26A9 GLY 33 H 0.00 0.12 -0.27 -0.55 8.43 7.74 1j26A9 GLY 33 HA2 0.00 0.14 0.25 -0.51 4.01 3.90 1j26A9 GLY 33 HA3 0.00 0.06 0.28 -0.51 4.01 3.85 1j26A9 GLY 34 H 0.00 0.28 -0.26 -0.55 8.43 7.91 1j26A9 GLY 34 HA2 0.00 0.14 0.53 -0.51 4.01 4.17 1j26A9 GLY 34 HA3 0.00 0.08 0.14 -0.51 4.01 3.72 1j26A9 GLN 35 H 0.00 0.35 -0.04 -0.55 8.47 8.24 1j26A9 GLN 35 HA 0.00 0.07 0.32 -0.75 4.36 4.00 1j26A9 GLN 35 HB2 0.00 0.01 -0.23 -0.04 2.15 1.90 1j26A9 GLN 35 HB3 0.00 -0.08 0.20 -0.04 2.02 2.10 1j26A9 GLN 35 HG2 0.00 -0.00 -0.02 -0.04 2.40 2.34 1j26A9 GLN 35 HG3 0.00 0.02 0.03 -0.04 2.39 2.41 1j26A9 GLN 35 HE21 0.00 -0.04 0.00 -0.04 6.97 6.90 1j26A9 GLN 35 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 1j26A9 ASN 36 H 0.00 0.59 0.11 -0.55 8.53 8.69 1j26A9 ASN 36 HA -0.00 0.12 0.26 -0.75 4.76 4.39 1j26A9 ASN 36 HB2 -0.00 0.02 0.11 -0.04 2.88 2.97 1j26A9 ASN 36 HB3 -0.00 0.13 -0.08 -0.04 2.79 2.80 1j26A9 ASN 36 HD21 -0.00 0.07 -0.02 -0.04 7.03 7.04 1j26A9 ASN 36 HD22 -0.00 0.06 0.08 -0.04 7.74 7.83 1j26A9 VAL 37 H -0.00 0.05 0.18 -0.55 8.24 7.92 1j26A9 VAL 37 HA -0.00 -0.12 0.29 -0.75 4.13 3.54 1j26A9 VAL 37 HB 0.00 0.09 0.19 -0.04 2.12 2.36 1j26A9 VAL 37 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.82 1j26A9 VAL 37 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91 1j26A9 ASN 38 H -0.01 -0.29 -0.12 -0.55 8.53 7.57 1j26A9 ASN 38 HA -0.00 0.21 0.75 -0.75 4.76 4.96 1j26A9 ASN 38 HB2 -0.01 -0.14 0.04 -0.04 2.88 2.73 1j26A9 ASN 38 HB3 -0.01 0.01 -0.02 -0.04 2.79 2.73 1j26A9 ASN 38 HD21 -0.00 0.01 0.01 -0.04 7.03 7.02 1j26A9 ASN 38 HD22 -0.00 -0.00 -0.05 -0.04 7.74 7.65 1j26A9 LYS 39 H -0.01 -0.17 0.15 -0.55 8.42 7.84 1j26A9 LYS 39 HA -0.02 0.23 0.75 -0.75 4.32 4.53 1j26A9 LYS 39 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 1j26A9 LYS 39 HB3 -0.02 0.01 0.06 -0.04 1.79 1.80 1j26A9 LYS 39 HG2 -0.01 -0.05 -0.12 -0.04 1.46 1.24 1j26A9 LYS 39 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.40 1j26A9 LYS 39 HD2 -0.02 0.00 0.03 -0.04 1.69 1.67 1j26A9 LYS 39 HD3 -0.01 0.11 -0.17 -0.04 1.68 1.57 1j26A9 LYS 39 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1j26A9 LYS 39 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1j26A9 VAL 40 H -0.02 -0.10 0.11 -0.55 8.24 7.68 1j26A9 VAL 40 HA -0.04 0.14 0.57 -0.75 4.13 4.05 1j26A9 VAL 40 HB -0.01 -0.12 0.08 -0.04 2.12 2.03 1j26A9 VAL 40 HG13 -0.01 0.05 -0.12 -0.04 0.97 0.85 1j26A9 VAL 40 HG23 -0.02 0.01 -0.07 -0.04 0.95 0.83 1j26A9 ASN 41 H -0.02 0.15 -0.03 -0.55 8.53 8.08 1j26A9 ASN 41 HA -0.00 0.24 0.41 -0.75 4.76 4.65 1j26A9 ASN 41 HB2 -0.02 -0.01 -0.50 -0.04 2.88 2.31 1j26A9 ASN 41 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 1j26A9 ASN 41 HD21 -0.01 0.22 -0.25 -0.04 7.03 6.94 1j26A9 ASN 41 HD22 -0.00 0.02 0.04 -0.04 7.74 7.76 1j26A9 SER 42 H 0.00 0.20 0.12 -0.55 8.46 8.23 1j26A9 SER 42 HA 0.03 0.19 0.92 -0.75 4.49 4.87 1j26A9 SER 42 HB2 -0.01 -0.01 0.22 -0.04 3.95 4.10 1j26A9 SER 42 HB3 -0.00 0.03 0.06 -0.04 3.93 3.97 1j26A9 LYS 43 H 0.07 0.57 0.36 -0.55 8.42 8.87 1j26A9 LYS 43 HA 0.05 0.07 0.79 -0.75 4.32 4.47 1j26A9 LYS 43 HB2 0.03 0.17 -0.39 -0.04 1.87 1.64 1j26A9 LYS 43 HB3 0.05 -0.12 -0.24 -0.04 1.79 1.44 1j26A9 LYS 43 HG2 0.04 -0.04 -0.06 -0.04 1.46 1.35 1j26A9 LYS 43 HG3 0.02 0.02 -0.14 -0.04 1.46 1.32 1j26A9 LYS 43 HD2 0.03 -0.09 -0.22 -0.04 1.69 1.36 1j26A9 LYS 43 HD3 0.03 0.00 -0.32 -0.04 1.68 1.36 1j26A9 LYS 43 HE2 0.01 -0.00 -0.14 -0.04 2.99 2.82 1j26A9 LYS 43 HE3 0.02 0.01 -0.14 -0.04 2.99 2.84 1j26A9 ALA 44 H 0.06 0.38 0.18 -0.55 8.40 8.47 1j26A9 ALA 44 HA 0.20 0.17 0.96 -0.75 4.34 4.91 1j26A9 ALA 44 HB3 0.14 0.04 -0.05 -0.04 1.41 1.50 1j26A9 GLU 45 H -0.02 0.69 0.38 -0.55 8.60 9.11 1j26A9 GLU 45 HA 0.01 0.22 1.03 -0.75 4.29 4.80 1j26A9 GLU 45 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.04 1j26A9 GLU 45 HB3 -0.05 0.05 0.18 -0.04 1.99 2.14 1j26A9 GLU 45 HG2 -0.02 0.03 -0.24 -0.04 2.34 2.07 1j26A9 GLU 45 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.26 1j26A9 VAL 46 H 0.01 0.77 0.41 -0.55 8.24 8.88 1j26A9 VAL 46 HA 0.03 0.25 0.84 -0.75 4.13 4.49 1j26A9 VAL 46 HB 0.10 -0.04 0.04 -0.04 2.12 2.17 1j26A9 VAL 46 HG13 0.25 0.02 -0.09 -0.04 0.97 1.11 1j26A9 VAL 46 HG23 0.05 -0.02 -0.13 -0.04 0.95 0.82 1j26A9 ARG 47 H 0.09 0.74 0.33 -0.55 8.46 9.07 1j26A9 ARG 47 HA -0.09 0.38 0.95 -0.75 4.34 4.82 1j26A9 ARG 47 HB2 -0.02 0.05 -0.03 -0.04 1.90 1.85 1j26A9 ARG 47 HB3 0.01 -0.06 -0.04 -0.04 1.80 1.67 1j26A9 ARG 47 HG2 0.04 -0.05 -0.25 -0.04 1.67 1.36 1j26A9 ARG 47 HG3 -0.02 0.01 -0.14 -0.04 1.67 1.47 1j26A9 ARG 47 HD2 0.00 -0.05 -0.09 -0.04 3.22 3.03 1j26A9 ARG 47 HD3 -0.02 0.04 -0.09 -0.04 3.22 3.12 1j26A9 PHE 48 H -0.31 0.63 0.28 -0.55 8.34 8.39 1j26A9 PHE 48 HA 0.11 0.11 0.52 -0.75 4.62 4.61 1j26A9 PHE 48 HB2 0.20 0.07 -0.04 -0.04 3.15 3.34 1j26A9 PHE 48 HB3 0.17 0.09 0.07 -0.04 3.06 3.35 1j26A9 PHE 48 HD2 0.09 -0.02 -0.30 -0.04 7.28 7.00 1j26A9 PHE 48 HE2 0.04 0.01 -0.08 -0.04 7.38 7.30 1j26A9 PHE 48 HZ 0.08 0.03 -0.07 -0.04 7.32 7.32 1j26A9 HIS 49 H 0.30 0.25 0.07 -0.55 8.41 8.49 1j26A9 HIS 49 HA 0.03 0.17 0.74 -0.75 4.63 4.83 1j26A9 HIS 49 HB2 0.05 0.01 0.08 -0.04 3.26 3.36 1j26A9 HIS 49 HB3 0.09 0.06 0.15 -0.04 3.20 3.46 1j26A9 HIS 49 HD2 0.01 -0.03 -0.44 -0.04 6.97 6.47 1j26A9 HIS 49 HE1 0.01 0.05 -0.09 -0.04 7.75 7.67 1j26A9 LEU 50 H -0.00 0.45 0.38 -0.55 8.37 8.65 1j26A9 LEU 50 HA 0.23 0.01 0.27 -0.75 4.35 4.11 1j26A9 LEU 50 HB2 0.03 0.01 0.10 -0.04 1.64 1.75 1j26A9 LEU 50 HB3 -0.06 0.13 0.15 -0.04 1.64 1.82 1j26A9 LEU 50 HG -0.00 0.03 -0.16 -0.04 1.64 1.47 1j26A9 LEU 50 HD13 -0.07 0.03 -0.29 -0.04 0.93 0.56 1j26A9 LEU 50 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1j26A9 ALA 51 H -0.36 0.25 -0.19 -0.55 8.40 7.55 1j26A9 ALA 51 HA -0.17 0.05 0.26 -0.75 4.34 3.72 1j26A9 ALA 51 HB3 -0.34 0.02 0.06 -0.04 1.41 1.11 1j26A9 SER 52 H -0.43 0.45 -0.43 -0.55 8.46 7.50 1j26A9 SER 52 HA -0.05 0.14 0.76 -0.75 4.49 4.58 1j26A9 SER 52 HB2 0.16 -0.05 -0.06 -0.04 3.95 3.97 1j26A9 SER 52 HB3 0.23 0.05 0.03 -0.04 3.93 4.19 1j26A9 ALA 53 H -0.18 0.52 -0.20 -0.55 8.40 8.00 1j26A9 ALA 53 HA -0.05 0.07 0.30 -0.75 4.34 3.90 1j26A9 ALA 53 HB3 -0.86 -0.02 0.06 -0.04 1.41 0.54 1j26A9 ASP 54 H -0.27 0.18 -0.18 -0.55 8.40 7.58 1j26A9 ASP 54 HA -0.10 0.06 0.30 -0.75 4.63 4.13 1j26A9 ASP 54 HB2 -0.01 0.05 -0.18 -0.04 2.71 2.54 1j26A9 ASP 54 HB3 0.07 0.17 0.17 -0.04 2.70 3.06 1j26A9 TRP 55 H -0.21 0.50 -0.47 -0.55 7.97 7.24 1j26A9 TRP 55 HA 0.05 0.10 0.49 -0.75 4.62 4.50 1j26A9 TRP 55 HB2 0.17 -0.04 0.07 -0.04 3.23 3.39 1j26A9 TRP 55 HB3 0.06 0.01 0.07 -0.04 3.23 3.33 1j26A9 TRP 55 HD1 -0.01 0.18 0.11 -0.04 7.22 7.46 1j26A9 TRP 55 HE1 -0.11 0.07 -0.01 -0.04 10.20 10.11 1j26A9 TRP 55 HE3 -0.10 -0.02 -0.17 -0.04 7.59 7.25 1j26A9 TRP 55 HZ2 -0.90 -0.00 -0.11 -0.04 7.44 6.39 1j26A9 TRP 55 HZ3 -0.22 0.03 -0.10 -0.04 7.13 6.80 1j26A9 TRP 55 HH2 -0.60 0.00 -0.10 -0.04 7.19 6.45 1j26A9 ILE 56 H -0.61 -0.01 -0.61 -0.55 8.25 6.46 1j26A9 ILE 56 HA -0.24 0.11 0.71 -0.75 4.18 4.01 1j26A9 ILE 56 HB -0.54 -0.04 -0.03 -0.04 1.89 1.23 1j26A9 ILE 56 HG12 -0.91 0.07 -0.10 -0.04 1.49 0.52 1j26A9 ILE 56 HG13 -2.41 -0.09 -0.20 -0.04 1.21 -1.53 1j26A9 ILE 56 HG23 -0.22 0.06 -0.14 -0.04 0.93 0.58 1j26A9 ILE 56 HD13 -0.70 0.02 -0.06 -0.04 0.88 0.10 1j26A9 GLU 57 H -0.09 0.15 0.10 -0.55 8.60 8.21 1j26A9 GLU 57 HA -0.04 0.09 0.45 -0.75 4.29 4.03 1j26A9 GLU 57 HB2 -0.04 -0.19 0.02 -0.04 2.09 1.83 1j26A9 GLU 57 HB3 -0.02 0.07 0.10 -0.04 1.99 2.10 1j26A9 GLU 57 HG2 -0.01 0.05 0.09 -0.04 2.34 2.42 1j26A9 GLU 57 HG3 -0.04 -0.03 0.13 -0.04 2.34 2.37 1j26A9 GLU 58 H -0.04 0.17 0.19 -0.55 8.60 8.38 1j26A9 GLU 58 HA -0.06 0.09 0.45 -0.75 4.29 4.00 1j26A9 GLU 58 HB2 -0.03 0.03 0.19 -0.04 2.09 2.24 1j26A9 GLU 58 HB3 -0.03 0.04 0.07 -0.04 1.99 2.03 1j26A9 GLU 58 HG2 -0.02 0.01 0.01 -0.04 2.34 2.30 1j26A9 GLU 58 HG3 -0.04 -0.04 0.10 -0.04 2.34 2.32 1j26A9 PRO 59 HA -0.02 0.10 0.37 -0.51 4.44 4.39 1j26A9 PRO 59 HB2 -0.01 0.14 0.01 -0.04 2.28 2.38 1j26A9 PRO 59 HB3 -0.01 0.01 0.06 -0.04 2.02 2.03 1j26A9 PRO 59 HG2 -0.02 0.10 -0.03 -0.04 2.03 2.04 1j26A9 PRO 59 HG3 -0.01 0.07 0.03 -0.04 2.03 2.08 1j26A9 PRO 59 HD2 -0.03 -0.07 -0.13 -0.04 3.68 3.40 1j26A9 PRO 59 HD3 -0.02 0.12 0.11 -0.04 3.65 3.81 1j26A9 VAL 60 H -0.04 0.14 -0.47 -0.55 8.24 7.32 1j26A9 VAL 60 HA -0.02 0.16 0.54 -0.75 4.13 4.06 1j26A9 VAL 60 HB -0.07 -0.01 0.09 -0.04 2.12 2.10 1j26A9 VAL 60 HG13 -0.05 0.01 -0.01 -0.04 0.97 0.87 1j26A9 VAL 60 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 1j26A9 ARG 61 H -0.08 0.67 -0.08 -0.55 8.46 8.41 1j26A9 ARG 61 HA -0.09 -0.01 0.30 -0.75 4.34 3.79 1j26A9 ARG 61 HB2 -0.08 0.08 0.13 -0.04 1.90 1.99 1j26A9 ARG 61 HB3 -0.09 -0.02 -0.08 -0.04 1.80 1.56 1j26A9 ARG 61 HG2 -0.21 -0.06 -0.05 -0.04 1.67 1.31 1j26A9 ARG 61 HG3 -0.17 0.13 -0.25 -0.04 1.67 1.33 1j26A9 ARG 61 HD2 -0.14 0.05 -0.01 -0.04 3.22 3.07 1j26A9 ARG 61 HD3 -0.22 -0.24 -0.03 -0.04 3.22 2.70 1j26A9 GLN 62 H -0.04 0.44 -0.22 -0.55 8.47 8.11 1j26A9 GLN 62 HA -0.02 0.01 0.19 -0.75 4.36 3.78 1j26A9 GLN 62 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.14 1j26A9 GLN 62 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 1j26A9 GLN 62 HG2 -0.02 0.11 -0.02 -0.04 2.40 2.43 1j26A9 GLN 62 HG3 -0.01 -0.01 -0.19 -0.04 2.39 2.14 1j26A9 GLN 62 HE21 -0.02 0.32 -0.14 -0.04 6.97 7.09 1j26A9 GLN 62 HE22 -0.02 -0.07 -0.09 -0.04 7.69 7.47 1j26A9 LYS 63 H -0.01 0.26 -0.63 -0.55 8.42 7.48 1j26A9 LYS 63 HA 0.01 0.04 0.72 -0.75 4.32 4.34 1j26A9 LYS 63 HB2 0.01 0.15 0.30 -0.04 1.87 2.29 1j26A9 LYS 63 HB3 0.06 -0.02 0.16 -0.04 1.79 1.95 1j26A9 LYS 63 HG2 0.03 0.05 0.15 -0.04 1.46 1.65 1j26A9 LYS 63 HG3 0.02 -0.11 0.13 -0.04 1.46 1.45 1j26A9 LYS 63 HD2 0.00 -0.10 0.04 -0.04 1.69 1.59 1j26A9 LYS 63 HD3 0.00 0.20 0.11 -0.04 1.68 1.95 1j26A9 LYS 63 HE2 0.01 0.10 0.07 -0.04 2.99 3.12 1j26A9 LYS 63 HE3 0.00 -0.09 0.05 -0.04 2.99 2.91 1j26A9 ILE 64 H 0.04 0.56 0.07 -0.55 8.25 8.38 1j26A9 ILE 64 HA 0.27 -0.08 0.24 -0.75 4.18 3.85 1j26A9 ILE 64 HB 0.01 0.11 0.08 -0.04 1.89 2.05 1j26A9 ILE 64 HG12 -0.08 -0.04 -0.10 -0.04 1.49 1.23 1j26A9 ILE 64 HG13 -0.00 -0.03 -0.04 -0.04 1.21 1.10 1j26A9 ILE 64 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 1j26A9 ILE 64 HD13 0.00 0.02 -0.05 -0.04 0.88 0.81 1j26A9 ALA 65 H 0.01 0.45 -0.53 -0.55 8.40 7.78 1j26A9 ALA 65 HA -0.01 -0.03 0.38 -0.75 4.34 3.93 1j26A9 ALA 65 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.35 1j26A9 LEU 66 H 0.01 0.53 -0.16 -0.55 8.37 8.20 1j26A9 LEU 66 HA -0.01 0.10 0.74 -0.75 4.35 4.43 1j26A9 LEU 66 HB2 -0.01 0.06 0.29 -0.04 1.64 1.94 1j26A9 LEU 66 HB3 -0.02 -0.06 0.07 -0.04 1.64 1.59 1j26A9 LEU 66 HG -0.01 0.07 0.02 -0.04 1.64 1.69 1j26A9 LEU 66 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 1j26A9 LEU 66 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1j26A9 THR 67 H 0.00 0.80 0.24 -0.55 8.28 8.77 1j26A9 THR 67 HA -0.11 0.03 0.22 -0.75 4.39 3.78 1j26A9 THR 67 HB 0.01 -0.01 -0.12 -0.04 4.32 4.15 1j26A9 THR 67 HG23 -0.26 0.00 -0.00 -0.04 1.22 0.92 1j26A9 HIS 68 H 0.05 0.24 -0.52 -0.55 8.41 7.64 1j26A9 HIS 68 HA -0.01 0.12 0.82 -0.75 4.63 4.81 1j26A9 HIS 68 HB2 -0.02 0.14 0.10 -0.04 3.26 3.45 1j26A9 HIS 68 HB3 -0.02 -0.08 0.16 -0.04 3.20 3.22 1j26A9 HIS 68 HD2 -0.00 -0.04 -0.18 -0.04 6.97 6.70 1j26A9 HIS 68 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 1j26A9 LYS 69 H -0.02 0.53 -0.39 -0.55 8.42 7.99 1j26A9 LYS 69 HA 0.00 0.08 0.41 -0.75 4.32 4.06 1j26A9 LYS 69 HB2 -0.01 0.15 0.19 -0.04 1.87 2.15 1j26A9 LYS 69 HB3 -0.02 -0.04 0.09 -0.04 1.79 1.78 1j26A9 LYS 69 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 1j26A9 LYS 69 HG3 -0.01 0.00 -0.20 -0.04 1.46 1.21 1j26A9 LYS 69 HD2 -0.01 0.02 0.05 -0.04 1.69 1.71 1j26A9 LYS 69 HD3 -0.00 0.12 0.11 -0.04 1.68 1.87 1j26A9 LYS 69 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 1j26A9 LYS 69 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.97 1j26A9 ASN 70 H -0.01 0.05 -0.33 -0.55 8.53 7.70 1j26A9 ASN 70 HA -0.01 0.11 0.53 -0.75 4.76 4.64 1j26A9 ASN 70 HB2 0.00 0.02 0.00 -0.04 2.88 2.86 1j26A9 ASN 70 HB3 -0.01 -0.00 0.09 -0.04 2.79 2.83 1j26A9 ASN 70 HD21 -0.03 -0.01 0.05 -0.04 7.03 7.00 1j26A9 ASN 70 HD22 -0.05 0.07 0.09 -0.04 7.74 7.80 1j26A9 LYS 71 H 0.03 0.04 -0.19 -0.55 8.42 7.75 1j26A9 LYS 71 HA -0.01 0.09 0.57 -0.75 4.32 4.22 1j26A9 LYS 71 HB2 0.04 0.18 0.17 -0.04 1.87 2.22 1j26A9 LYS 71 HB3 -0.03 -0.08 -0.00 -0.04 1.79 1.63 1j26A9 LYS 71 HG2 0.07 -0.07 0.06 -0.04 1.46 1.48 1j26A9 LYS 71 HG3 0.07 -0.04 0.03 -0.04 1.46 1.48 1j26A9 LYS 71 HD2 -0.00 0.09 0.14 -0.04 1.69 1.87 1j26A9 LYS 71 HD3 0.02 0.00 0.07 -0.04 1.68 1.73 1j26A9 LYS 71 HE2 0.05 -0.00 0.01 -0.04 2.99 3.01 1j26A9 LYS 71 HE3 0.02 -0.06 0.05 -0.04 2.99 2.95 1j26A9 ILE 72 H -0.00 0.26 -0.23 -0.55 8.25 7.73 1j26A9 ILE 72 HA -0.05 0.04 0.65 -0.75 4.18 4.06 1j26A9 ILE 72 HB -0.01 0.23 0.12 -0.04 1.89 2.19 1j26A9 ILE 72 HG12 -0.04 -0.24 -0.31 -0.04 1.49 0.86 1j26A9 ILE 72 HG13 -0.03 0.05 -0.08 -0.04 1.21 1.11 1j26A9 ILE 72 HG23 -0.01 -0.04 -0.39 -0.04 0.93 0.45 1j26A9 ILE 72 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 1j26A9 ASN 73 H -0.03 0.31 0.24 -0.55 8.53 8.50 1j26A9 ASN 73 HA -0.01 0.20 0.71 -0.75 4.76 4.91 1j26A9 ASN 73 HB2 -0.01 0.02 0.17 -0.04 2.88 3.02 1j26A9 ASN 73 HB3 -0.02 0.10 0.17 -0.04 2.79 2.99 1j26A9 ASN 73 HD21 -0.01 0.10 0.06 -0.04 7.03 7.14 1j26A9 ASN 73 HD22 0.00 -0.05 0.08 -0.04 7.74 7.73 1j26A9 LYS 74 H -0.00 -0.24 0.21 -0.55 8.42 7.84 1j26A9 LYS 74 HA -0.00 0.28 0.35 -0.75 4.32 4.19 1j26A9 LYS 74 HB2 -0.00 0.10 -0.06 -0.04 1.87 1.87 1j26A9 LYS 74 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.72 1j26A9 LYS 74 HG2 0.00 0.04 0.14 -0.04 1.46 1.61 1j26A9 LYS 74 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 1j26A9 LYS 74 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 1j26A9 LYS 74 HD3 0.00 -0.03 -0.17 -0.04 1.68 1.45 1j26A9 LYS 74 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1j26A9 LYS 74 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1j26A9 ALA 75 H 0.01 -0.06 0.21 -0.55 8.40 8.01 1j26A9 ALA 75 HA 0.02 0.19 0.39 -0.75 4.34 4.19 1j26A9 ALA 75 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 1j26A9 GLY 76 H 0.03 -0.04 -0.40 -0.55 8.43 7.47 1j26A9 GLY 76 HA2 0.01 0.14 0.17 -0.51 4.01 3.82 1j26A9 GLY 76 HA3 0.06 0.18 0.77 -0.51 4.01 4.50 1j26A9 GLU 77 H 0.04 -0.05 0.00 -0.55 8.60 8.04 1j26A9 GLU 77 HA 0.02 0.21 0.92 -0.75 4.29 4.68 1j26A9 GLU 77 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.06 1j26A9 GLU 77 HB3 0.00 0.05 -0.21 -0.04 1.99 1.79 1j26A9 GLU 77 HG2 0.18 -0.00 -0.12 -0.04 2.34 2.36 1j26A9 GLU 77 HG3 0.04 -0.06 -0.04 -0.04 2.34 2.24 1j26A9 LEU 78 H -0.31 0.64 0.27 -0.55 8.37 8.42 1j26A9 LEU 78 HA -0.17 0.15 0.47 -0.75 4.35 4.05 1j26A9 LEU 78 HB2 -0.34 -0.01 0.06 -0.04 1.64 1.30 1j26A9 LEU 78 HB3 -1.18 -0.05 0.13 -0.04 1.64 0.50 1j26A9 LEU 78 HG -0.25 0.04 -0.26 -0.04 1.64 1.13 1j26A9 LEU 78 HD13 -0.06 0.01 -0.08 -0.04 0.93 0.76 1j26A9 LEU 78 HD23 -0.12 -0.02 -0.08 -0.04 0.89 0.63 1j26A9 VAL 79 H -0.11 0.75 0.08 -0.55 8.24 8.40 1j26A9 VAL 79 HA -0.12 0.24 0.99 -0.75 4.13 4.49 1j26A9 VAL 79 HB -0.04 0.12 0.12 -0.04 2.12 2.28 1j26A9 VAL 79 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.82 1j26A9 VAL 79 HG23 -0.06 -0.01 -0.22 -0.04 0.95 0.63 1j26A9 LEU 80 H -0.04 0.59 0.34 -0.55 8.37 8.71 1j26A9 LEU 80 HA -0.01 0.17 0.65 -0.75 4.35 4.41 1j26A9 LEU 80 HB2 0.00 0.02 0.16 -0.04 1.64 1.79 1j26A9 LEU 80 HB3 -0.02 0.02 -0.04 -0.04 1.64 1.56 1j26A9 LEU 80 HG 0.02 -0.02 -0.20 -0.04 1.64 1.40 1j26A9 LEU 80 HD13 0.03 0.01 -0.07 -0.04 0.93 0.87 1j26A9 LEU 80 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 1j26A9 THR 81 H 0.01 0.26 0.23 -0.55 8.28 8.22 1j26A9 THR 81 HA 0.01 0.22 1.00 -0.75 4.39 4.86 1j26A9 THR 81 HB 0.02 0.08 0.06 -0.04 4.32 4.43 1j26A9 THR 81 HG23 0.00 0.01 -0.17 -0.04 1.22 1.02 1j26A9 SER 82 H 0.02 0.69 0.35 -0.55 8.46 8.98 1j26A9 SER 82 HA 0.01 0.12 0.58 -0.75 4.49 4.45 1j26A9 SER 82 HB2 0.01 -0.06 -0.20 -0.04 3.95 3.66 1j26A9 SER 82 HB3 -0.00 0.05 -0.02 -0.04 3.93 3.91 1j26A9 GLU 83 H 0.01 0.35 0.23 -0.55 8.60 8.64 1j26A9 GLU 83 HA 0.02 -0.03 0.50 -0.75 4.29 4.02 1j26A9 GLU 83 HB2 0.02 0.15 0.28 -0.04 2.09 2.50 1j26A9 GLU 83 HB3 0.03 -0.02 0.24 -0.04 1.99 2.20 1j26A9 GLU 83 HG2 0.02 -0.01 -0.09 -0.04 2.34 2.22 1j26A9 GLU 83 HG3 0.02 -0.05 -0.09 -0.04 2.34 2.17 1j26A9 SER 84 H 0.02 -0.05 0.28 -0.55 8.46 8.16 1j26A9 SER 84 HA 0.01 0.12 0.41 -0.75 4.49 4.28 1j26A9 SER 84 HB2 0.02 -0.07 -0.08 -0.04 3.95 3.78 1j26A9 SER 84 HB3 0.02 0.01 0.10 -0.04 3.93 4.01 1j26A9 SER 85 H 0.03 -0.00 0.27 -0.55 8.46 8.22 1j26A9 SER 85 HA -0.01 0.25 0.88 -0.75 4.49 4.85 1j26A9 SER 85 HB2 0.10 0.09 -0.26 -0.04 3.95 3.84 1j26A9 SER 85 HB3 0.21 -0.10 0.01 -0.04 3.93 4.01 1j26A9 ARG 86 H -0.19 0.14 0.20 -0.55 8.46 8.06 1j26A9 ARG 86 HA -0.10 0.09 0.58 -0.75 4.34 4.15 1j26A9 ARG 86 HB2 -0.18 0.07 0.15 -0.04 1.90 1.89 1j26A9 ARG 86 HB3 -0.16 0.07 0.16 -0.04 1.80 1.83 1j26A9 ARG 86 HG2 -0.34 0.04 0.06 -0.04 1.67 1.38 1j26A9 ARG 86 HG3 -0.86 -0.14 0.07 -0.04 1.67 0.70 1j26A9 ARG 86 HD2 -0.74 -0.03 -0.07 -0.04 3.22 2.33 1j26A9 ARG 86 HD3 -0.40 0.00 -0.28 -0.04 3.22 2.50 1j26A9 TYR 87 H -0.09 -0.07 -0.15 -0.55 8.29 7.44 1j26A9 TYR 87 HA -0.01 0.19 0.62 -0.75 4.56 4.60 1j26A9 TYR 87 HB2 -0.00 -0.12 -0.08 -0.04 3.06 2.82 1j26A9 TYR 87 HB3 0.02 -0.09 0.13 -0.04 2.98 3.00 1j26A9 TYR 87 HD2 0.00 -0.02 0.01 -0.04 7.15 7.11 1j26A9 TYR 87 HE2 0.01 0.05 -0.00 -0.04 6.85 6.87 1j26A9 GLN 88 H 0.12 0.04 0.13 -0.55 8.47 8.23 1j26A9 GLN 88 HA -0.10 0.29 0.78 -0.75 4.36 4.57 1j26A9 GLN 88 HB2 -0.09 -0.09 0.19 -0.04 2.15 2.12 1j26A9 GLN 88 HB3 -0.46 0.08 0.05 -0.04 2.02 1.64 1j26A9 GLN 88 HG2 -0.18 0.05 0.02 -0.04 2.40 2.25 1j26A9 GLN 88 HG3 -0.15 0.11 -0.06 -0.04 2.39 2.24 1j26A9 GLN 88 HE21 -0.02 0.00 0.06 -0.04 6.97 6.97 1j26A9 GLN 88 HE22 0.02 0.03 0.05 -0.04 7.69 7.75 1j26A9 PHE 89 H 0.14 0.12 0.14 -0.55 8.34 8.19 1j26A9 PHE 89 HA 0.00 0.13 0.30 -0.75 4.62 4.30 1j26A9 PHE 89 HB2 -0.02 0.08 0.10 -0.04 3.15 3.27 1j26A9 PHE 89 HB3 -0.03 -0.03 0.12 -0.04 3.06 3.08 1j26A9 PHE 89 HD2 -0.02 -0.02 -0.08 -0.04 7.28 7.12 1j26A9 PHE 89 HE2 -0.02 0.06 -0.06 -0.04 7.38 7.32 1j26A9 PHE 89 HZ -0.02 0.09 -0.03 -0.04 7.32 7.31 1j26A9 ARG 90 H 0.08 0.02 -0.29 -0.55 8.46 7.72 1j26A9 ARG 90 HA -0.21 0.13 0.25 -0.75 4.34 3.75 1j26A9 ARG 90 HB2 -0.05 -0.02 0.01 -0.04 1.90 1.80 1j26A9 ARG 90 HB3 0.14 -0.04 -0.11 -0.04 1.80 1.76 1j26A9 ARG 90 HG2 0.07 -0.00 -0.09 -0.04 1.67 1.61 1j26A9 ARG 90 HG3 -0.03 0.04 -0.13 -0.04 1.67 1.50 1j26A9 ARG 90 HD2 -0.15 -0.05 -0.04 -0.04 3.22 2.94 1j26A9 ARG 90 HD3 -0.21 0.03 -0.04 -0.04 3.22 2.96 1j26A9 ASN 91 H 0.01 0.20 -0.37 -0.55 8.53 7.83 1j26A9 ASN 91 HA -0.01 -0.05 0.33 -0.75 4.76 4.28 1j26A9 ASN 91 HB2 0.03 0.17 0.05 -0.04 2.88 3.09 1j26A9 ASN 91 HB3 0.04 0.19 0.10 -0.04 2.79 3.07 1j26A9 ASN 91 HD21 0.03 -0.01 -0.17 -0.04 7.03 6.84 1j26A9 ASN 91 HD22 0.02 0.41 0.15 -0.04 7.74 8.28 1j26A9 LEU 92 H -0.04 0.35 -0.23 -0.55 8.37 7.89 1j26A9 LEU 92 HA 0.02 0.05 0.28 -0.75 4.35 3.95 1j26A9 LEU 92 HB2 0.18 0.05 0.03 -0.04 1.64 1.85 1j26A9 LEU 92 HB3 -0.07 0.05 0.09 -0.04 1.64 1.67 1j26A9 LEU 92 HG 0.34 -0.01 -0.06 -0.04 1.64 1.86 1j26A9 LEU 92 HD13 0.11 -0.01 -0.14 -0.04 0.93 0.85 1j26A9 LEU 92 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.90 1j26A9 ALA 93 H -0.44 0.55 -0.27 -0.55 8.40 7.69 1j26A9 ALA 93 HA -0.35 0.03 0.35 -0.75 4.34 3.62 1j26A9 ALA 93 HB3 -0.80 0.02 0.05 -0.04 1.41 0.63 1j26A9 GLU 94 H -0.12 0.44 -0.24 -0.55 8.60 8.13 1j26A9 GLU 94 HA -0.05 0.08 0.74 -0.75 4.29 4.31 1j26A9 GLU 94 HB2 -0.04 0.01 0.07 -0.04 2.09 2.09 1j26A9 GLU 94 HB3 -0.03 0.05 0.03 -0.04 1.99 2.00 1j26A9 GLU 94 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1j26A9 GLU 94 HG3 -0.02 0.00 0.06 -0.04 2.34 2.34 1j26A9 CYS 95 H -0.04 0.34 -0.21 -0.55 8.50 8.04 1j26A9 CYS 95 HA 0.01 0.01 0.34 -0.75 4.58 4.19 1j26A9 CYS 95 HB2 0.00 0.08 0.14 -0.04 2.97 3.15 1j26A9 CYS 95 HB3 0.04 0.02 -0.08 -0.04 2.97 2.90 1j26A9 LEU 96 H -0.05 0.47 -0.22 -0.55 8.37 8.03 1j26A9 LEU 96 HA 0.00 0.01 0.31 -0.75 4.35 3.92 1j26A9 LEU 96 HB2 -0.06 0.10 0.05 -0.04 1.64 1.69 1j26A9 LEU 96 HB3 -0.04 0.03 -0.02 -0.04 1.64 1.58 1j26A9 LEU 96 HG -0.08 0.06 -0.08 -0.04 1.64 1.50 1j26A9 LEU 96 HD13 0.06 0.02 -0.06 -0.04 0.93 0.91 1j26A9 LEU 96 HD23 0.00 -0.04 -0.12 -0.04 0.89 0.70 1j26A9 GLN 97 H -0.04 0.39 -0.29 -0.55 8.47 7.98 1j26A9 GLN 97 HA -0.02 0.02 0.46 -0.75 4.36 4.08 1j26A9 GLN 97 HB2 -0.03 0.10 0.21 -0.04 2.15 2.38 1j26A9 GLN 97 HB3 -0.02 0.08 0.19 -0.04 2.02 2.23 1j26A9 GLN 97 HG2 -0.01 -0.04 0.00 -0.04 2.40 2.32 1j26A9 GLN 97 HG3 -0.01 -0.03 -0.09 -0.04 2.39 2.22 1j26A9 GLN 97 HE21 -0.00 -0.04 0.03 -0.04 6.97 6.92 1j26A9 GLN 97 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 1j26A9 LYS 98 H 0.00 0.64 -0.21 -0.55 8.42 8.29 1j26A9 LYS 98 HA 0.00 0.00 0.38 -0.75 4.32 3.95 1j26A9 LYS 98 HB2 0.01 0.04 -0.00 -0.04 1.87 1.88 1j26A9 LYS 98 HB3 0.01 -0.06 0.06 -0.04 1.79 1.76 1j26A9 LYS 98 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.38 1j26A9 LYS 98 HG3 0.00 0.19 0.04 -0.04 1.46 1.65 1j26A9 LYS 98 HD2 0.01 -0.05 -0.22 -0.04 1.69 1.39 1j26A9 LYS 98 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1j26A9 LYS 98 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1j26A9 LYS 98 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1j26A9 ILE 99 H 0.05 0.63 -0.04 -0.55 8.25 8.33 1j26A9 ILE 99 HA 0.10 -0.03 0.35 -0.75 4.18 3.84 1j26A9 ILE 99 HB 0.06 0.17 0.13 -0.04 1.89 2.21 1j26A9 ILE 99 HG12 0.46 -0.06 -0.04 -0.04 1.49 1.80 1j26A9 ILE 99 HG13 0.16 0.05 0.02 -0.04 1.21 1.40 1j26A9 ILE 99 HG23 0.16 -0.01 -0.12 -0.04 0.93 0.92 1j26A9 ILE 99 HD13 0.19 -0.02 -0.22 -0.04 0.88 0.79 1j26A9 ARG 100 H 0.01 0.45 -0.47 -0.55 8.46 7.90 1j26A9 ARG 100 HA 0.01 -0.00 0.46 -0.75 4.34 4.05 1j26A9 ARG 100 HB2 -0.01 0.18 0.16 -0.04 1.90 2.20 1j26A9 ARG 100 HB3 -0.02 -0.07 0.00 -0.04 1.80 1.68 1j26A9 ARG 100 HG2 -0.05 -0.01 0.00 -0.04 1.67 1.57 1j26A9 ARG 100 HG3 -0.03 0.22 0.04 -0.04 1.67 1.86 1j26A9 ARG 100 HD2 -0.04 -0.12 0.01 -0.04 3.22 3.03 1j26A9 ARG 100 HD3 -0.07 0.16 -0.03 -0.04 3.22 3.24 1j26A9 ASP 101 H 0.00 0.51 0.02 -0.55 8.40 8.38 1j26A9 ASP 101 HA 0.01 0.01 0.48 -0.75 4.63 4.37 1j26A9 ASP 101 HB2 0.01 -0.04 0.10 -0.04 2.71 2.74 1j26A9 ASP 101 HB3 0.01 0.08 0.16 -0.04 2.70 2.90 1j26A9 MET 102 H -0.02 0.82 -0.08 -0.55 8.47 8.64 1j26A9 MET 102 HA -0.05 0.02 0.22 -0.75 4.52 3.96 1j26A9 MET 102 HB2 -0.11 0.13 0.06 -0.04 2.15 2.18 1j26A9 MET 102 HB3 -0.52 -0.06 0.01 -0.04 2.03 1.41 1j26A9 MET 102 HG2 -0.11 -0.06 -0.04 -0.04 2.63 2.38 1j26A9 MET 102 HG3 -0.08 0.10 -0.22 -0.04 2.56 2.32 1j26A9 MET 102 HE3 -0.14 -0.01 -0.10 -0.04 2.10 1.82 1j26A9 ILE 103 H -0.01 0.36 -0.38 -0.55 8.25 7.68 1j26A9 ILE 103 HA -0.01 -0.01 0.56 -0.75 4.18 3.96 1j26A9 ILE 103 HB 0.01 0.18 0.27 -0.04 1.89 2.31 1j26A9 ILE 103 HG12 -0.06 -0.13 0.00 -0.04 1.49 1.27 1j26A9 ILE 103 HG13 0.01 0.00 -0.00 -0.04 1.21 1.18 1j26A9 ILE 103 HG23 -0.01 -0.02 -0.02 -0.04 0.93 0.84 1j26A9 ILE 103 HD13 0.09 -0.02 -0.08 -0.04 0.88 0.83 1j26A9 ALA 104 H 0.00 0.74 0.06 -0.55 8.40 8.66 1j26A9 ALA 104 HA 0.01 0.10 0.39 -0.75 4.34 4.08 1j26A9 ALA 104 HB3 0.01 -0.00 0.12 -0.04 1.41 1.49 1j26A9 GLU 105 H 0.02 0.56 -0.20 -0.55 8.60 8.44 1j26A9 GLU 105 HA 0.03 0.07 0.48 -0.75 4.29 4.11 1j26A9 GLU 105 HB2 0.05 0.17 0.22 -0.04 2.09 2.49 1j26A9 GLU 105 HB3 0.05 0.04 0.11 -0.04 1.99 2.14 1j26A9 GLU 105 HG2 0.12 -0.03 0.03 -0.04 2.34 2.42 1j26A9 GLU 105 HG3 0.12 0.03 -0.34 -0.04 2.34 2.10 1j26A9 ALA 106 H 0.03 0.27 -0.38 -0.55 8.40 7.78 1j26A9 ALA 106 HA 0.03 0.07 0.81 -0.75 4.34 4.50 1j26A9 ALA 106 HB3 0.03 -0.01 0.20 -0.04 1.41 1.59 1j26A9 SER 107 H 0.01 0.36 -0.09 -0.55 8.46 8.19 1j26A9 SER 107 HA -0.00 -0.07 0.34 -0.75 4.49 4.00 1j26A9 SER 107 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.93 1j26A9 SER 107 HB3 0.00 0.17 0.08 -0.04 3.93 4.14 1j26A9 GLY 108 H 0.01 0.43 -0.28 -0.55 8.43 8.04 1j26A9 GLY 108 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 1j26A9 GLY 108 HA3 0.01 -0.02 0.29 -0.51 4.01 3.78 1j26A9 PRO 109 HA 0.01 0.10 0.39 -0.51 4.44 4.43 1j26A9 PRO 109 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 1j26A9 PRO 109 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1j26A9 PRO 109 HG2 0.01 0.01 0.16 -0.04 2.03 2.16 1j26A9 PRO 109 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 1j26A9 PRO 109 HD2 0.01 0.09 0.19 -0.04 3.68 3.92 1j26A9 PRO 109 HD3 0.01 0.14 0.15 -0.04 3.65 3.90 1j26A9 SER 110 H 0.01 0.33 0.14 -0.55 8.46 8.40 1j26A9 SER 110 HA 0.01 -0.01 0.36 -0.75 4.49 4.10 1j26A9 SER 110 HB2 0.02 0.02 0.12 -0.04 3.95 4.07 1j26A9 SER 110 HB3 0.01 -0.07 0.04 -0.04 3.93 3.88 1j26A9 SER 111 H 0.01 0.20 -0.10 -0.55 8.46 8.02 1j26A9 SER 111 HA 0.01 0.10 0.36 -0.75 4.49 4.21 1j26A9 SER 111 HB2 0.00 -0.03 0.16 -0.04 3.95 4.04 1j26A9 SER 111 HB3 0.00 0.00 0.08 -0.04 3.93 3.97 1j26A9 GLY 112 H 0.01 0.21 -0.05 -0.55 8.43 8.05 1j26A9 GLY 112 HA2 0.01 0.05 0.18 -0.51 4.01 3.73 1j26A9 GLY 112 HA3 0.00 0.18 0.47 -0.51 4.01 4.15