============================================================================= 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 -12.111 -0.877 -4.372 -99.200 -91.000 TYR 16 0.840 -4.021 8.461 -8.702 -99.200 -91.000 TYR 26 0.840 6.714 -7.996 -8.785 -99.200 -91.000 PHE 48 1.000 5.550 5.989 -1.794 -99.200 -91.000 HIS 49 0.900 12.356 12.168 -2.676 -99.200 -91.000 TRP 55 1.040 2.067 9.831 -6.392 -99.200 -91.000 TRP6 55 1.020 1.254 8.318 -4.730 -99.200 -91.000 HIS 68 0.900 2.235 5.711 7.713 -99.200 -91.000 TYR 87 0.840 -2.601 -15.156 -7.529 -99.200 -91.000 PHE 89 1.000 -2.580 -5.555 -9.589 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j26A16 GLY 1 HA2 -0.00 -0.02 0.14 -0.51 4.01 3.62 1j26A16 GLY 1 HA3 -0.00 -0.12 0.19 -0.51 4.01 3.57 1j26A16 SER 2 H -0.00 0.01 0.04 -0.55 8.46 7.96 1j26A16 SER 2 HA -0.01 -0.04 0.39 -0.75 4.49 4.07 1j26A16 SER 2 HB2 -0.00 -0.03 -0.11 -0.04 3.95 3.77 1j26A16 SER 2 HB3 -0.00 0.15 0.24 -0.04 3.93 4.28 1j26A16 SER 3 H -0.01 0.27 0.19 -0.55 8.46 8.37 1j26A16 SER 3 HA -0.01 0.12 0.25 -0.75 4.49 4.09 1j26A16 SER 3 HB2 -0.01 0.08 -0.29 -0.04 3.95 3.69 1j26A16 SER 3 HB3 -0.01 -0.03 -0.12 -0.04 3.93 3.73 1j26A16 GLY 4 H -0.01 0.19 -0.11 -0.55 8.43 7.95 1j26A16 GLY 4 HA2 -0.03 0.05 0.39 -0.51 4.01 3.92 1j26A16 GLY 4 HA3 -0.02 0.06 0.41 -0.51 4.01 3.95 1j26A16 SER 5 H -0.01 0.37 0.12 -0.55 8.46 8.39 1j26A16 SER 5 HA -0.01 0.05 0.29 -0.75 4.49 4.06 1j26A16 SER 5 HB2 -0.01 -0.02 -0.10 -0.04 3.95 3.78 1j26A16 SER 5 HB3 -0.00 0.01 0.02 -0.04 3.93 3.91 1j26A16 SER 6 H -0.00 0.16 0.09 -0.55 8.46 8.16 1j26A16 SER 6 HA 0.00 -0.00 0.33 -0.75 4.49 4.07 1j26A16 SER 6 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 1j26A16 SER 6 HB3 -0.00 0.09 0.01 -0.04 3.93 3.99 1j26A16 GLY 7 H 0.00 -0.01 -0.35 -0.55 8.43 7.52 1j26A16 GLY 7 HA2 0.01 0.08 0.43 -0.51 4.01 4.02 1j26A16 GLY 7 HA3 0.01 0.21 0.42 -0.51 4.01 4.14 1j26A16 GLU 8 H 0.02 0.16 0.05 -0.55 8.60 8.29 1j26A16 GLU 8 HA 0.02 0.02 0.42 -0.75 4.29 3.99 1j26A16 GLU 8 HB2 0.02 -0.03 0.11 -0.04 2.09 2.15 1j26A16 GLU 8 HB3 0.03 0.04 0.17 -0.04 1.99 2.18 1j26A16 GLU 8 HG2 0.02 0.01 -0.00 -0.04 2.34 2.33 1j26A16 GLU 8 HG3 0.06 0.06 -0.14 -0.04 2.34 2.27 1j26A16 HIS 9 H 0.01 0.15 0.27 -0.55 8.41 8.30 1j26A16 HIS 9 HA 0.01 0.04 0.26 -0.75 4.63 4.18 1j26A16 HIS 9 HB2 0.02 -0.08 -0.04 -0.04 3.26 3.13 1j26A16 HIS 9 HB3 0.02 0.08 0.14 -0.04 3.20 3.41 1j26A16 HIS 9 HD2 0.02 -0.00 0.02 -0.04 6.97 6.96 1j26A16 HIS 9 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 1j26A16 ALA 10 H 0.05 0.25 -1.02 -0.55 8.40 7.13 1j26A16 ALA 10 HA 0.07 0.12 0.46 -0.75 4.34 4.24 1j26A16 ALA 10 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1j26A16 LYS 11 H 0.11 0.64 0.30 -0.55 8.42 8.91 1j26A16 LYS 11 HA 0.05 0.07 0.39 -0.75 4.32 4.08 1j26A16 LYS 11 HB2 0.06 -0.03 -0.36 -0.04 1.87 1.50 1j26A16 LYS 11 HB3 0.10 -0.01 -0.11 -0.04 1.79 1.73 1j26A16 LYS 11 HG2 0.04 -0.05 0.03 -0.04 1.46 1.43 1j26A16 LYS 11 HG3 0.03 0.02 0.14 -0.04 1.46 1.61 1j26A16 LYS 11 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 1j26A16 LYS 11 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 1j26A16 LYS 11 HE2 0.01 0.03 0.07 -0.04 2.99 3.05 1j26A16 LYS 11 HE3 0.01 0.08 -0.21 -0.04 2.99 2.82 1j26A16 GLN 12 H 0.05 0.08 0.08 -0.55 8.47 8.13 1j26A16 GLN 12 HA 0.05 0.02 0.31 -0.75 4.36 3.98 1j26A16 GLN 12 HB2 0.06 0.07 -0.22 -0.04 2.15 2.02 1j26A16 GLN 12 HB3 0.05 -0.07 -0.01 -0.04 2.02 1.95 1j26A16 GLN 12 HG2 0.04 0.04 0.04 -0.04 2.40 2.48 1j26A16 GLN 12 HG3 0.03 0.08 -0.04 -0.04 2.39 2.42 1j26A16 GLN 12 HE21 0.02 0.13 -0.04 -0.04 6.97 7.04 1j26A16 GLN 12 HE22 0.03 0.05 0.05 -0.04 7.69 7.78 1j26A16 ALA 13 H 0.06 0.04 0.12 -0.55 8.40 8.07 1j26A16 ALA 13 HA 0.08 0.24 0.81 -0.75 4.34 4.71 1j26A16 ALA 13 HB3 0.08 0.01 0.11 -0.04 1.41 1.57 1j26A16 SER 14 H 0.07 0.10 0.12 -0.55 8.46 8.21 1j26A16 SER 14 HA 0.15 0.13 0.35 -0.75 4.49 4.37 1j26A16 SER 14 HB2 -0.08 0.06 0.20 -0.04 3.95 4.09 1j26A16 SER 14 HB3 0.11 0.03 0.11 -0.04 3.93 4.13 1j26A16 SER 15 H 0.08 0.37 -0.92 -0.55 8.46 7.44 1j26A16 SER 15 HA -0.06 0.05 0.33 -0.75 4.49 4.06 1j26A16 SER 15 HB2 -0.02 0.04 0.03 -0.04 3.95 3.96 1j26A16 SER 15 HB3 0.01 -0.08 -0.00 -0.04 3.93 3.82 1j26A16 TYR 16 H 0.03 0.02 -0.48 -0.55 8.29 7.30 1j26A16 TYR 16 HA -0.07 0.08 0.21 -0.75 4.56 4.03 1j26A16 TYR 16 HB2 -0.11 -0.00 -0.10 -0.04 3.06 2.80 1j26A16 TYR 16 HB3 -0.06 0.04 0.01 -0.04 2.98 2.93 1j26A16 TYR 16 HD2 -0.14 0.07 -0.08 -0.04 7.15 6.96 1j26A16 TYR 16 HE2 -0.12 -0.01 -0.03 -0.04 6.85 6.65 1j26A16 ILE 17 H -1.08 0.04 -0.12 -0.55 8.25 6.54 1j26A16 ILE 17 HA -0.91 0.04 0.27 -0.75 4.18 2.83 1j26A16 ILE 17 HB -0.20 0.08 0.26 -0.04 1.89 1.99 1j26A16 ILE 17 HG12 -0.19 0.13 -0.48 -0.04 1.49 0.91 1j26A16 ILE 17 HG13 -0.13 0.04 -0.08 -0.04 1.21 1.01 1j26A16 ILE 17 HG23 -0.38 -0.03 -0.16 -0.04 0.93 0.32 1j26A16 ILE 17 HD13 -0.21 0.01 -0.12 -0.04 0.88 0.52 1j26A16 PRO 18 HA -0.13 0.11 0.43 -0.51 4.44 4.34 1j26A16 PRO 18 HB2 -0.24 -0.07 0.09 -0.04 2.28 2.03 1j26A16 PRO 18 HB3 -0.13 0.07 0.05 -0.04 2.02 1.96 1j26A16 PRO 18 HG2 -1.12 0.03 0.09 -0.04 2.03 0.99 1j26A16 PRO 18 HG3 -0.99 0.06 0.05 -0.04 2.03 1.11 1j26A16 PRO 18 HD2 -2.09 0.15 0.03 -0.04 3.68 1.74 1j26A16 PRO 18 HD3 -1.07 0.08 0.11 -0.04 3.65 2.73 1j26A16 LEU 19 H -0.09 0.33 0.19 -0.55 8.37 8.25 1j26A16 LEU 19 HA -0.07 0.07 0.24 -0.75 4.35 3.84 1j26A16 LEU 19 HB2 0.00 -0.02 0.09 -0.04 1.64 1.67 1j26A16 LEU 19 HB3 0.03 0.00 0.00 -0.04 1.64 1.63 1j26A16 LEU 19 HG 0.00 0.19 0.04 -0.04 1.64 1.83 1j26A16 LEU 19 HD13 0.18 -0.01 -0.01 -0.04 0.93 1.05 1j26A16 LEU 19 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1j26A16 ASP 20 H -0.06 0.01 -0.31 -0.55 8.40 7.50 1j26A16 ASP 20 HA -0.01 0.09 0.41 -0.75 4.63 4.37 1j26A16 ASP 20 HB2 -0.03 -0.03 0.08 -0.04 2.71 2.70 1j26A16 ASP 20 HB3 -0.04 -0.04 0.04 -0.04 2.70 2.62 1j26A16 ARG 21 H -0.09 0.09 -0.24 -0.55 8.46 7.67 1j26A16 ARG 21 HA 0.05 0.05 0.37 -0.75 4.34 4.07 1j26A16 ARG 21 HB2 -0.13 -0.07 0.11 -0.04 1.90 1.77 1j26A16 ARG 21 HB3 0.05 0.01 -0.02 -0.04 1.80 1.80 1j26A16 ARG 21 HG2 0.09 0.02 0.06 -0.04 1.67 1.80 1j26A16 ARG 21 HG3 0.08 -0.06 0.05 -0.04 1.67 1.70 1j26A16 ARG 21 HD2 0.61 -0.10 0.07 -0.04 3.22 3.75 1j26A16 ARG 21 HD3 0.28 0.03 0.08 -0.04 3.22 3.57 1j26A16 LEU 22 H 0.00 0.28 -0.71 -0.55 8.37 7.40 1j26A16 LEU 22 HA 0.20 0.13 0.86 -0.75 4.35 4.79 1j26A16 LEU 22 HB2 0.06 -0.01 -0.07 -0.04 1.64 1.58 1j26A16 LEU 22 HB3 0.21 -0.01 -0.00 -0.04 1.64 1.80 1j26A16 LEU 22 HG -0.14 0.11 -0.23 -0.04 1.64 1.34 1j26A16 LEU 22 HD13 -0.03 -0.02 -0.23 -0.04 0.93 0.61 1j26A16 LEU 22 HD23 -0.17 -0.01 -0.32 -0.04 0.89 0.36 1j26A16 SER 23 H 0.15 0.55 0.21 -0.55 8.46 8.82 1j26A16 SER 23 HA 0.04 0.17 0.84 -0.75 4.49 4.78 1j26A16 SER 23 HB2 0.08 0.01 -0.09 -0.04 3.95 3.91 1j26A16 SER 23 HB3 0.07 -0.12 0.21 -0.04 3.93 4.05 1j26A16 ILE 24 H -0.00 0.24 0.07 -0.55 8.25 8.01 1j26A16 ILE 24 HA -0.00 0.15 0.73 -0.75 4.18 4.30 1j26A16 ILE 24 HB -0.05 0.01 0.09 -0.04 1.89 1.89 1j26A16 ILE 24 HG12 0.08 -0.05 -0.02 -0.04 1.49 1.46 1j26A16 ILE 24 HG13 0.05 0.00 -0.02 -0.04 1.21 1.21 1j26A16 ILE 24 HG23 -0.11 -0.01 -0.08 -0.04 0.93 0.69 1j26A16 ILE 24 HD13 0.03 -0.04 -0.11 -0.04 0.88 0.72 1j26A16 SER 25 H -0.09 0.62 0.23 -0.55 8.46 8.67 1j26A16 SER 25 HA -0.31 0.06 0.65 -0.75 4.49 4.13 1j26A16 SER 25 HB2 -0.08 0.08 -0.25 -0.04 3.95 3.67 1j26A16 SER 25 HB3 -0.05 -0.06 0.00 -0.04 3.93 3.78 1j26A16 TYR 26 H -0.59 0.11 0.15 -0.55 8.29 7.41 1j26A16 TYR 26 HA 0.02 0.16 0.82 -0.75 4.56 4.80 1j26A16 TYR 26 HB2 0.02 -0.02 0.08 -0.04 3.06 3.10 1j26A16 TYR 26 HB3 0.02 0.11 0.27 -0.04 2.98 3.33 1j26A16 TYR 26 HD2 0.03 0.04 0.07 -0.04 7.15 7.25 1j26A16 TYR 26 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 1j26A16 CYS 27 H 0.14 0.31 0.24 -0.55 8.50 8.65 1j26A16 CYS 27 HA 0.05 0.16 0.62 -0.75 4.58 4.66 1j26A16 CYS 27 HB2 0.04 0.02 -0.37 -0.04 2.97 2.62 1j26A16 CYS 27 HB3 0.04 -0.01 -0.30 -0.04 2.97 2.66 1j26A16 ARG 28 H 0.03 0.22 0.09 -0.55 8.46 8.25 1j26A16 ARG 28 HA 0.02 0.09 0.61 -0.75 4.34 4.30 1j26A16 ARG 28 HB2 0.02 0.03 0.08 -0.04 1.90 1.99 1j26A16 ARG 28 HB3 0.02 -0.00 0.09 -0.04 1.80 1.86 1j26A16 ARG 28 HG2 0.01 -0.03 0.00 -0.04 1.67 1.61 1j26A16 ARG 28 HG3 0.01 0.00 -0.02 -0.04 1.67 1.62 1j26A16 ARG 28 HD2 0.01 -0.07 -0.37 -0.04 3.22 2.75 1j26A16 ARG 28 HD3 0.01 0.23 -0.31 -0.04 3.22 3.10 1j26A16 SER 29 H 0.01 0.06 -0.09 -0.55 8.46 7.90 1j26A16 SER 29 HA 0.01 0.08 0.10 -0.75 4.49 3.93 1j26A16 SER 29 HB2 0.00 -0.04 -0.23 -0.04 3.95 3.65 1j26A16 SER 29 HB3 0.01 0.11 -0.21 -0.04 3.93 3.80 1j26A16 SER 30 H 0.01 0.22 0.05 -0.55 8.46 8.20 1j26A16 SER 30 HA 0.00 0.10 0.71 -0.75 4.49 4.55 1j26A16 SER 30 HB2 0.01 -0.04 0.10 -0.04 3.95 3.98 1j26A16 SER 30 HB3 0.00 0.15 -0.02 -0.04 3.93 4.02 1j26A16 GLY 31 H 0.00 0.14 0.03 -0.55 8.43 8.05 1j26A16 GLY 31 HA2 0.00 0.23 0.63 -0.51 4.01 4.36 1j26A16 GLY 31 HA3 0.00 -0.09 0.22 -0.51 4.01 3.63 1j26A16 PRO 32 HA 0.00 0.15 0.60 -0.51 4.44 4.68 1j26A16 PRO 32 HB2 0.00 0.06 0.01 -0.04 2.28 2.30 1j26A16 PRO 32 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 1j26A16 PRO 32 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1j26A16 PRO 32 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 1j26A16 PRO 32 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 1j26A16 PRO 32 HD3 0.00 0.20 0.12 -0.04 3.65 3.92 1j26A16 GLY 33 H 0.00 0.17 -0.08 -0.55 8.43 7.98 1j26A16 GLY 33 HA2 -0.00 0.16 0.58 -0.51 4.01 4.23 1j26A16 GLY 33 HA3 -0.00 0.04 0.28 -0.51 4.01 3.82 1j26A16 GLY 34 H -0.00 0.07 -0.15 -0.55 8.43 7.80 1j26A16 GLY 34 HA2 -0.00 -0.05 0.31 -0.51 4.01 3.76 1j26A16 GLY 34 HA3 -0.00 0.17 0.50 -0.51 4.01 4.17 1j26A16 GLN 35 H -0.00 0.02 -0.00 -0.55 8.47 7.94 1j26A16 GLN 35 HA -0.00 0.18 0.33 -0.75 4.36 4.11 1j26A16 GLN 35 HB2 -0.00 0.10 -0.09 -0.04 2.15 2.12 1j26A16 GLN 35 HB3 -0.00 -0.11 0.08 -0.04 2.02 1.95 1j26A16 GLN 35 HG2 -0.00 0.00 0.01 -0.04 2.40 2.37 1j26A16 GLN 35 HG3 -0.00 0.07 0.13 -0.04 2.39 2.55 1j26A16 GLN 35 HE21 -0.00 0.00 0.02 -0.04 6.97 6.95 1j26A16 GLN 35 HE22 0.00 0.02 0.02 -0.04 7.69 7.69 1j26A16 ASN 36 H -0.01 0.11 0.17 -0.55 8.53 8.26 1j26A16 ASN 36 HA -0.01 0.23 0.77 -0.75 4.76 5.00 1j26A16 ASN 36 HB2 -0.01 0.02 -0.02 -0.04 2.88 2.83 1j26A16 ASN 36 HB3 -0.02 0.03 0.14 -0.04 2.79 2.90 1j26A16 ASN 36 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 1j26A16 ASN 36 HD22 -0.01 0.06 -0.07 -0.04 7.74 7.69 1j26A16 VAL 37 H -0.01 -0.05 0.11 -0.55 8.24 7.74 1j26A16 VAL 37 HA -0.01 0.07 -0.08 -0.75 4.13 3.35 1j26A16 VAL 37 HB -0.00 0.08 0.10 -0.04 2.12 2.26 1j26A16 VAL 37 HG13 -0.00 0.04 -0.05 -0.04 0.97 0.92 1j26A16 VAL 37 HG23 -0.00 -0.03 0.00 -0.04 0.95 0.87 1j26A16 ASN 38 H -0.01 0.44 -0.23 -0.55 8.53 8.18 1j26A16 ASN 38 HA -0.01 0.07 0.30 -0.75 4.76 4.38 1j26A16 ASN 38 HB2 -0.01 -0.04 0.18 -0.04 2.88 2.97 1j26A16 ASN 38 HB3 -0.01 0.06 0.03 -0.04 2.79 2.83 1j26A16 ASN 38 HD21 -0.01 0.03 0.03 -0.04 7.03 7.03 1j26A16 ASN 38 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 1j26A16 LYS 39 H -0.02 0.09 0.09 -0.55 8.42 8.02 1j26A16 LYS 39 HA -0.01 0.20 0.52 -0.75 4.32 4.27 1j26A16 LYS 39 HB2 -0.01 -0.04 -0.01 -0.04 1.87 1.77 1j26A16 LYS 39 HB3 -0.01 0.03 0.16 -0.04 1.79 1.92 1j26A16 LYS 39 HG2 -0.01 0.13 0.20 -0.04 1.46 1.75 1j26A16 LYS 39 HG3 -0.01 -0.03 -0.24 -0.04 1.46 1.14 1j26A16 LYS 39 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1j26A16 LYS 39 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1j26A16 LYS 39 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1j26A16 LYS 39 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 1j26A16 VAL 40 H -0.02 0.03 -0.05 -0.55 8.24 7.65 1j26A16 VAL 40 HA -0.05 0.10 0.48 -0.75 4.13 3.90 1j26A16 VAL 40 HB -0.05 0.00 0.05 -0.04 2.12 2.08 1j26A16 VAL 40 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 1j26A16 VAL 40 HG23 -0.08 0.03 -0.32 -0.04 0.95 0.54 1j26A16 ASN 41 H -0.02 -0.01 -0.31 -0.55 8.53 7.65 1j26A16 ASN 41 HA -0.01 -0.10 0.27 -0.75 4.76 4.17 1j26A16 ASN 41 HB2 -0.01 -0.01 -0.13 -0.04 2.88 2.70 1j26A16 ASN 41 HB3 -0.01 0.12 0.01 -0.04 2.79 2.87 1j26A16 ASN 41 HD21 0.00 0.05 0.01 -0.04 7.03 7.05 1j26A16 ASN 41 HD22 0.01 -0.01 0.02 -0.04 7.74 7.71 1j26A16 SER 42 H -0.01 0.14 -0.09 -0.55 8.46 7.95 1j26A16 SER 42 HA 0.01 0.18 0.57 -0.75 4.49 4.50 1j26A16 SER 42 HB2 -0.04 0.24 -0.07 -0.04 3.95 4.04 1j26A16 SER 42 HB3 -0.05 0.14 0.09 -0.04 3.93 4.07 1j26A16 LYS 43 H 0.06 0.37 0.31 -0.55 8.42 8.61 1j26A16 LYS 43 HA 0.03 0.11 0.58 -0.75 4.32 4.28 1j26A16 LYS 43 HB2 0.03 -0.05 -0.26 -0.04 1.87 1.55 1j26A16 LYS 43 HB3 0.06 -0.06 -0.15 -0.04 1.79 1.60 1j26A16 LYS 43 HG2 0.04 0.01 -0.11 -0.04 1.46 1.36 1j26A16 LYS 43 HG3 0.02 -0.01 -0.10 -0.04 1.46 1.33 1j26A16 LYS 43 HD2 0.03 -0.00 -0.22 -0.04 1.69 1.45 1j26A16 LYS 43 HD3 0.05 0.03 -0.41 -0.04 1.68 1.30 1j26A16 LYS 43 HE2 0.03 0.05 -0.14 -0.04 2.99 2.88 1j26A16 LYS 43 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.84 1j26A16 ALA 44 H 0.06 0.36 0.17 -0.55 8.40 8.44 1j26A16 ALA 44 HA 0.29 0.14 0.71 -0.75 4.34 4.72 1j26A16 ALA 44 HB3 0.13 0.03 -0.05 -0.04 1.41 1.47 1j26A16 GLU 45 H 0.07 0.54 0.25 -0.55 8.60 8.92 1j26A16 GLU 45 HA 0.04 0.23 0.82 -0.75 4.29 4.63 1j26A16 GLU 45 HB2 0.02 -0.05 0.04 -0.04 2.09 2.06 1j26A16 GLU 45 HB3 0.01 0.10 0.16 -0.04 1.99 2.21 1j26A16 GLU 45 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 1j26A16 GLU 45 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.29 1j26A16 VAL 46 H 0.04 0.63 0.33 -0.55 8.24 8.69 1j26A16 VAL 46 HA 0.05 0.25 0.27 -0.75 4.13 3.94 1j26A16 VAL 46 HB 0.08 0.01 0.11 -0.04 2.12 2.28 1j26A16 VAL 46 HG13 0.13 -0.00 -0.16 -0.04 0.97 0.90 1j26A16 VAL 46 HG23 0.15 0.00 -0.24 -0.04 0.95 0.82 1j26A16 ARG 47 H 0.09 0.56 0.25 -0.55 8.46 8.81 1j26A16 ARG 47 HA -0.04 0.34 1.05 -0.75 4.34 4.94 1j26A16 ARG 47 HB2 0.00 -0.00 -0.05 -0.04 1.90 1.81 1j26A16 ARG 47 HB3 0.04 0.05 0.09 -0.04 1.80 1.93 1j26A16 ARG 47 HG2 0.04 -0.06 -0.22 -0.04 1.67 1.38 1j26A16 ARG 47 HG3 -0.03 0.04 -0.18 -0.04 1.67 1.45 1j26A16 ARG 47 HD2 -0.00 -0.06 -0.10 -0.04 3.22 3.01 1j26A16 ARG 47 HD3 -0.01 0.03 -0.10 -0.04 3.22 3.10 1j26A16 PHE 48 H -0.22 0.74 0.26 -0.55 8.34 8.57 1j26A16 PHE 48 HA 0.11 0.09 0.33 -0.75 4.62 4.39 1j26A16 PHE 48 HB2 0.19 0.10 -0.07 -0.04 3.15 3.34 1j26A16 PHE 48 HB3 0.17 0.05 0.07 -0.04 3.06 3.31 1j26A16 PHE 48 HD2 0.07 -0.01 -0.41 -0.04 7.28 6.89 1j26A16 PHE 48 HE2 -0.01 0.00 -0.11 -0.04 7.38 7.22 1j26A16 PHE 48 HZ 0.02 0.02 -0.10 -0.04 7.32 7.23 1j26A16 HIS 49 H 0.28 0.23 0.05 -0.55 8.41 8.42 1j26A16 HIS 49 HA 0.03 0.10 0.73 -0.75 4.63 4.74 1j26A16 HIS 49 HB2 0.05 0.04 0.08 -0.04 3.26 3.39 1j26A16 HIS 49 HB3 0.09 0.03 0.12 -0.04 3.20 3.39 1j26A16 HIS 49 HD2 0.00 0.05 -0.28 -0.04 6.97 6.70 1j26A16 HIS 49 HE1 0.01 0.08 -0.14 -0.04 7.75 7.65 1j26A16 LEU 50 H 0.00 0.56 0.41 -0.55 8.37 8.79 1j26A16 LEU 50 HA 0.20 0.05 0.42 -0.75 4.35 4.27 1j26A16 LEU 50 HB2 -0.04 0.02 0.15 -0.04 1.64 1.73 1j26A16 LEU 50 HB3 -0.07 0.17 0.23 -0.04 1.64 1.93 1j26A16 LEU 50 HG -0.08 -0.05 -0.01 -0.04 1.64 1.45 1j26A16 LEU 50 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 1j26A16 LEU 50 HD23 -0.09 0.01 -0.29 -0.04 0.89 0.49 1j26A16 ALA 51 H -0.61 0.19 -0.14 -0.55 8.40 7.29 1j26A16 ALA 51 HA -0.22 0.15 0.30 -0.75 4.34 3.81 1j26A16 ALA 51 HB3 -0.21 0.02 0.05 -0.04 1.41 1.24 1j26A16 SER 52 H -0.36 0.27 -0.83 -0.55 8.46 7.00 1j26A16 SER 52 HA -0.03 0.14 0.45 -0.75 4.49 4.29 1j26A16 SER 52 HB2 0.27 -0.05 -0.04 -0.04 3.95 4.09 1j26A16 SER 52 HB3 0.14 0.05 0.04 -0.04 3.93 4.13 1j26A16 ALA 53 H -0.18 0.52 -0.15 -0.55 8.40 8.04 1j26A16 ALA 53 HA -0.08 0.08 0.70 -0.75 4.34 4.29 1j26A16 ALA 53 HB3 -0.77 0.03 0.16 -0.04 1.41 0.80 1j26A16 ASP 54 H -0.02 0.58 -0.14 -0.55 8.40 8.27 1j26A16 ASP 54 HA -0.11 0.13 0.29 -0.75 4.63 4.19 1j26A16 ASP 54 HB2 0.08 -0.02 0.04 -0.04 2.71 2.77 1j26A16 ASP 54 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73 1j26A16 TRP 55 H -0.06 0.03 -0.50 -0.55 7.97 6.90 1j26A16 TRP 55 HA 0.06 0.07 0.48 -0.75 4.62 4.48 1j26A16 TRP 55 HB2 0.14 -0.03 0.07 -0.04 3.23 3.36 1j26A16 TRP 55 HB3 0.09 -0.02 0.05 -0.04 3.23 3.31 1j26A16 TRP 55 HD1 -0.01 -0.00 0.04 -0.04 7.22 7.20 1j26A16 TRP 55 HE1 -0.15 0.09 -0.03 -0.04 10.20 10.07 1j26A16 TRP 55 HE3 -0.23 -0.02 -0.22 -0.04 7.59 7.07 1j26A16 TRP 55 HZ2 -1.01 0.02 -0.12 -0.04 7.44 6.29 1j26A16 TRP 55 HZ3 -0.28 0.04 -0.10 -0.04 7.13 6.74 1j26A16 TRP 55 HH2 -0.56 0.01 -0.11 -0.04 7.19 6.48 1j26A16 ILE 56 H -0.63 0.57 -0.31 -0.55 8.25 7.32 1j26A16 ILE 56 HA -0.24 0.03 0.79 -0.75 4.18 4.00 1j26A16 ILE 56 HB -0.55 0.19 0.11 -0.04 1.89 1.59 1j26A16 ILE 56 HG12 -0.81 0.01 -0.03 -0.04 1.49 0.63 1j26A16 ILE 56 HG13 -2.45 -0.10 -0.12 -0.04 1.21 -1.50 1j26A16 ILE 56 HG23 -0.22 0.02 -0.08 -0.04 0.93 0.60 1j26A16 ILE 56 HD13 -0.66 -0.01 -0.02 -0.04 0.88 0.16 1j26A16 GLU 57 H -0.09 0.11 0.11 -0.55 8.60 8.18 1j26A16 GLU 57 HA -0.04 0.09 0.47 -0.75 4.29 4.05 1j26A16 GLU 57 HB2 -0.04 -0.16 0.07 -0.04 2.09 1.92 1j26A16 GLU 57 HB3 -0.02 0.05 0.12 -0.04 1.99 2.09 1j26A16 GLU 57 HG2 -0.01 0.05 0.08 -0.04 2.34 2.42 1j26A16 GLU 57 HG3 -0.03 -0.00 0.13 -0.04 2.34 2.40 1j26A16 GLU 58 H -0.04 0.15 0.19 -0.55 8.60 8.36 1j26A16 GLU 58 HA -0.06 0.09 0.38 -0.75 4.29 3.95 1j26A16 GLU 58 HB2 -0.03 0.02 0.18 -0.04 2.09 2.22 1j26A16 GLU 58 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 1j26A16 GLU 58 HG2 -0.02 0.01 0.01 -0.04 2.34 2.29 1j26A16 GLU 58 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.29 1j26A16 PRO 59 HA -0.02 0.11 0.47 -0.51 4.44 4.48 1j26A16 PRO 59 HB2 -0.01 0.17 0.02 -0.04 2.28 2.42 1j26A16 PRO 59 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 1j26A16 PRO 59 HG2 -0.02 0.10 0.04 -0.04 2.03 2.11 1j26A16 PRO 59 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1j26A16 PRO 59 HD2 -0.03 -0.10 -0.17 -0.04 3.68 3.35 1j26A16 PRO 59 HD3 -0.02 0.10 0.11 -0.04 3.65 3.80 1j26A16 VAL 60 H -0.04 0.11 -0.33 -0.55 8.24 7.43 1j26A16 VAL 60 HA -0.02 0.24 0.46 -0.75 4.13 4.06 1j26A16 VAL 60 HB -0.07 -0.03 0.14 -0.04 2.12 2.12 1j26A16 VAL 60 HG13 -0.06 0.00 -0.01 -0.04 0.97 0.87 1j26A16 VAL 60 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.78 1j26A16 ARG 61 H -0.09 0.72 -0.10 -0.55 8.46 8.44 1j26A16 ARG 61 HA -0.10 -0.01 0.28 -0.75 4.34 3.76 1j26A16 ARG 61 HB2 -0.09 0.09 0.07 -0.04 1.90 1.94 1j26A16 ARG 61 HB3 -0.10 -0.06 -0.12 -0.04 1.80 1.49 1j26A16 ARG 61 HG2 -0.23 -0.08 -0.03 -0.04 1.67 1.29 1j26A16 ARG 61 HG3 -0.17 0.15 -0.33 -0.04 1.67 1.28 1j26A16 ARG 61 HD2 -0.16 -0.09 -0.13 -0.04 3.22 2.80 1j26A16 ARG 61 HD3 -0.25 0.16 -0.10 -0.04 3.22 2.99 1j26A16 GLN 62 H -0.04 0.39 -0.23 -0.55 8.47 8.04 1j26A16 GLN 62 HA -0.02 -0.00 0.27 -0.75 4.36 3.85 1j26A16 GLN 62 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.14 1j26A16 GLN 62 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 1j26A16 GLN 62 HG2 -0.02 0.19 0.03 -0.04 2.40 2.56 1j26A16 GLN 62 HG3 -0.01 -0.02 -0.19 -0.04 2.39 2.12 1j26A16 GLN 62 HE21 -0.02 0.48 0.01 -0.04 6.97 7.40 1j26A16 GLN 62 HE22 -0.02 -0.09 -0.07 -0.04 7.69 7.46 1j26A16 LYS 63 H -0.01 0.33 -0.54 -0.55 8.42 7.65 1j26A16 LYS 63 HA 0.01 0.03 0.78 -0.75 4.32 4.39 1j26A16 LYS 63 HB2 0.01 0.21 0.34 -0.04 1.87 2.38 1j26A16 LYS 63 HB3 0.05 -0.04 0.16 -0.04 1.79 1.92 1j26A16 LYS 63 HG2 0.02 0.06 0.14 -0.04 1.46 1.64 1j26A16 LYS 63 HG3 0.01 -0.12 0.12 -0.04 1.46 1.44 1j26A16 LYS 63 HD2 -0.00 -0.09 0.02 -0.04 1.69 1.58 1j26A16 LYS 63 HD3 0.00 0.18 0.07 -0.04 1.68 1.89 1j26A16 LYS 63 HE2 0.00 0.06 0.02 -0.04 2.99 3.03 1j26A16 LYS 63 HE3 0.00 -0.07 0.04 -0.04 2.99 2.92 1j26A16 ILE 64 H 0.03 0.63 0.12 -0.55 8.25 8.47 1j26A16 ILE 64 HA 0.26 -0.08 0.27 -0.75 4.18 3.88 1j26A16 ILE 64 HB -0.01 0.12 0.11 -0.04 1.89 2.07 1j26A16 ILE 64 HG12 -0.12 -0.05 -0.10 -0.04 1.49 1.18 1j26A16 ILE 64 HG13 -0.05 -0.02 -0.03 -0.04 1.21 1.06 1j26A16 ILE 64 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1j26A16 ILE 64 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.78 1j26A16 ALA 65 H 0.00 0.49 -0.48 -0.55 8.40 7.87 1j26A16 ALA 65 HA -0.01 -0.04 0.27 -0.75 4.34 3.81 1j26A16 ALA 65 HB3 -0.01 0.05 0.01 -0.04 1.41 1.41 1j26A16 LEU 66 H 0.01 0.51 -0.29 -0.55 8.37 8.06 1j26A16 LEU 66 HA -0.01 0.08 0.74 -0.75 4.35 4.40 1j26A16 LEU 66 HB2 -0.00 0.06 0.27 -0.04 1.64 1.93 1j26A16 LEU 66 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.59 1j26A16 LEU 66 HG -0.00 0.12 0.05 -0.04 1.64 1.76 1j26A16 LEU 66 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.93 1j26A16 LEU 66 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1j26A16 THR 67 H 0.01 0.81 0.21 -0.55 8.28 8.76 1j26A16 THR 67 HA -0.09 0.04 0.30 -0.75 4.39 3.89 1j26A16 THR 67 HB 0.08 -0.01 -0.21 -0.04 4.32 4.15 1j26A16 THR 67 HG23 -0.19 0.00 -0.06 -0.04 1.22 0.94 1j26A16 HIS 68 H 0.08 0.37 -0.31 -0.55 8.41 8.00 1j26A16 HIS 68 HA -0.01 0.14 0.80 -0.75 4.63 4.81 1j26A16 HIS 68 HB2 -0.02 0.11 0.11 -0.04 3.26 3.42 1j26A16 HIS 68 HB3 -0.02 -0.07 0.17 -0.04 3.20 3.24 1j26A16 HIS 68 HD2 0.00 -0.03 -0.00 -0.04 6.97 6.90 1j26A16 HIS 68 HE1 0.01 0.06 -0.08 -0.04 7.75 7.69 1j26A16 LYS 69 H -0.01 0.44 -0.48 -0.55 8.42 7.82 1j26A16 LYS 69 HA 0.00 0.04 0.37 -0.75 4.32 3.98 1j26A16 LYS 69 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.89 1j26A16 LYS 69 HB3 -0.01 0.14 0.15 -0.04 1.79 2.04 1j26A16 LYS 69 HG2 -0.03 0.02 0.05 -0.04 1.46 1.46 1j26A16 LYS 69 HG3 -0.02 -0.04 -0.26 -0.04 1.46 1.10 1j26A16 LYS 69 HD2 -0.01 -0.01 0.14 -0.04 1.69 1.76 1j26A16 LYS 69 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 1j26A16 LYS 69 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.94 1j26A16 LYS 69 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 1j26A16 ASN 70 H -0.01 0.08 -0.46 -0.55 8.53 7.59 1j26A16 ASN 70 HA -0.01 0.14 0.44 -0.75 4.76 4.57 1j26A16 ASN 70 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.80 1j26A16 ASN 70 HB3 -0.01 -0.00 0.08 -0.04 2.79 2.82 1j26A16 ASN 70 HD21 -0.05 0.02 0.01 -0.04 7.03 6.96 1j26A16 ASN 70 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.68 1j26A16 LYS 71 H 0.02 0.29 -0.36 -0.55 8.42 7.82 1j26A16 LYS 71 HA -0.00 0.06 0.74 -0.75 4.32 4.37 1j26A16 LYS 71 HB2 0.01 0.09 0.15 -0.04 1.87 2.09 1j26A16 LYS 71 HB3 -0.01 0.19 0.20 -0.04 1.79 2.13 1j26A16 LYS 71 HG2 0.09 -0.08 0.04 -0.04 1.46 1.46 1j26A16 LYS 71 HG3 0.13 -0.06 0.05 -0.04 1.46 1.54 1j26A16 LYS 71 HD2 0.03 0.07 0.04 -0.04 1.69 1.78 1j26A16 LYS 71 HD3 0.05 -0.03 -0.06 -0.04 1.68 1.60 1j26A16 LYS 71 HE2 0.10 -0.02 0.02 -0.04 2.99 3.05 1j26A16 LYS 71 HE3 0.04 -0.02 0.09 -0.04 2.99 3.05 1j26A16 ILE 72 H -0.01 0.18 -0.07 -0.55 8.25 7.80 1j26A16 ILE 72 HA -0.06 0.03 0.62 -0.75 4.18 4.01 1j26A16 ILE 72 HB -0.02 0.32 0.10 -0.04 1.89 2.25 1j26A16 ILE 72 HG12 -0.07 -0.11 -0.24 -0.04 1.49 1.03 1j26A16 ILE 72 HG13 -0.03 0.14 -0.03 -0.04 1.21 1.25 1j26A16 ILE 72 HG23 -0.02 -0.03 -0.27 -0.04 0.93 0.58 1j26A16 ILE 72 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 1j26A16 ASN 73 H -0.03 0.27 0.22 -0.55 8.53 8.44 1j26A16 ASN 73 HA -0.02 0.21 0.60 -0.75 4.76 4.79 1j26A16 ASN 73 HB2 -0.01 0.03 0.06 -0.04 2.88 2.92 1j26A16 ASN 73 HB3 -0.02 0.07 0.12 -0.04 2.79 2.92 1j26A16 ASN 73 HD21 -0.03 0.45 0.19 -0.04 7.03 7.61 1j26A16 ASN 73 HD22 -0.02 -0.05 0.10 -0.04 7.74 7.73 1j26A16 LYS 74 H -0.01 -0.13 0.05 -0.55 8.42 7.77 1j26A16 LYS 74 HA -0.01 0.18 0.52 -0.75 4.32 4.26 1j26A16 LYS 74 HB2 -0.01 -0.05 -0.33 -0.04 1.87 1.44 1j26A16 LYS 74 HB3 -0.01 -0.02 -0.05 -0.04 1.79 1.68 1j26A16 LYS 74 HG2 -0.01 0.18 0.20 -0.04 1.46 1.80 1j26A16 LYS 74 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.38 1j26A16 LYS 74 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1j26A16 LYS 74 HD3 -0.01 0.02 0.03 -0.04 1.68 1.69 1j26A16 LYS 74 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1j26A16 LYS 74 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1j26A16 ALA 75 H -0.01 0.13 0.14 -0.55 8.40 8.11 1j26A16 ALA 75 HA -0.01 0.18 0.21 -0.75 4.34 3.97 1j26A16 ALA 75 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 1j26A16 GLY 76 H 0.01 0.20 -0.66 -0.55 8.43 7.44 1j26A16 GLY 76 HA2 0.03 0.13 0.24 -0.51 4.01 3.89 1j26A16 GLY 76 HA3 0.13 0.11 0.48 -0.51 4.01 4.21 1j26A16 GLU 77 H 0.03 -0.06 -0.56 -0.55 8.60 7.47 1j26A16 GLU 77 HA 0.04 0.16 0.81 -0.75 4.29 4.55 1j26A16 GLU 77 HB2 -0.01 -0.09 0.04 -0.04 2.09 1.99 1j26A16 GLU 77 HB3 -0.00 0.05 -0.20 -0.04 1.99 1.79 1j26A16 GLU 77 HG2 0.10 -0.03 -0.08 -0.04 2.34 2.29 1j26A16 GLU 77 HG3 -0.01 0.03 -0.08 -0.04 2.34 2.23 1j26A16 LEU 78 H -0.33 0.71 0.32 -0.55 8.37 8.53 1j26A16 LEU 78 HA -0.19 0.09 0.55 -0.75 4.35 4.04 1j26A16 LEU 78 HB2 -0.43 -0.01 0.07 -0.04 1.64 1.23 1j26A16 LEU 78 HB3 -1.45 -0.03 0.10 -0.04 1.64 0.22 1j26A16 LEU 78 HG -0.27 0.09 -0.25 -0.04 1.64 1.16 1j26A16 LEU 78 HD13 -0.08 -0.00 -0.07 -0.04 0.93 0.74 1j26A16 LEU 78 HD23 -0.13 -0.02 -0.11 -0.04 0.89 0.59 1j26A16 VAL 79 H -0.12 0.50 0.03 -0.55 8.24 8.09 1j26A16 VAL 79 HA -0.09 0.28 0.87 -0.75 4.13 4.43 1j26A16 VAL 79 HB -0.04 -0.08 0.05 -0.04 2.12 2.00 1j26A16 VAL 79 HG13 -0.04 0.06 -0.05 -0.04 0.97 0.89 1j26A16 VAL 79 HG23 -0.01 -0.00 -0.08 -0.04 0.95 0.82 1j26A16 LEU 80 H 0.00 0.59 0.36 -0.55 8.37 8.77 1j26A16 LEU 80 HA 0.00 0.14 0.26 -0.75 4.35 3.99 1j26A16 LEU 80 HB2 0.02 -0.00 0.20 -0.04 1.64 1.82 1j26A16 LEU 80 HB3 0.00 0.09 0.05 -0.04 1.64 1.74 1j26A16 LEU 80 HG 0.04 -0.01 -0.22 -0.04 1.64 1.40 1j26A16 LEU 80 HD13 0.04 0.01 -0.07 -0.04 0.93 0.88 1j26A16 LEU 80 HD23 0.09 -0.01 -0.13 -0.04 0.89 0.80 1j26A16 THR 81 H 0.02 0.30 0.23 -0.55 8.28 8.28 1j26A16 THR 81 HA 0.03 0.22 0.92 -0.75 4.39 4.81 1j26A16 THR 81 HB 0.03 0.10 0.14 -0.04 4.32 4.54 1j26A16 THR 81 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 1j26A16 SER 82 H 0.03 0.53 0.23 -0.55 8.46 8.70 1j26A16 SER 82 HA 0.01 0.12 0.41 -0.75 4.49 4.27 1j26A16 SER 82 HB2 0.01 0.01 -0.23 -0.04 3.95 3.71 1j26A16 SER 82 HB3 -0.00 0.08 0.05 -0.04 3.93 4.02 1j26A16 GLU 83 H 0.00 0.29 0.07 -0.55 8.60 8.42 1j26A16 GLU 83 HA -0.00 0.07 0.90 -0.75 4.29 4.50 1j26A16 GLU 83 HB2 0.00 0.00 0.09 -0.04 2.09 2.14 1j26A16 GLU 83 HB3 -0.00 0.13 0.07 -0.04 1.99 2.14 1j26A16 GLU 83 HG2 0.01 0.04 0.03 -0.04 2.34 2.39 1j26A16 GLU 83 HG3 0.02 -0.01 -0.32 -0.04 2.34 1.99 1j26A16 SER 84 H -0.02 -0.02 0.16 -0.55 8.46 8.03 1j26A16 SER 84 HA -0.02 0.15 0.62 -0.75 4.49 4.48 1j26A16 SER 84 HB2 -0.01 0.05 -0.20 -0.04 3.95 3.75 1j26A16 SER 84 HB3 -0.01 -0.04 -0.05 -0.04 3.93 3.79 1j26A16 SER 85 H -0.05 -0.05 0.17 -0.55 8.46 7.98 1j26A16 SER 85 HA -0.17 0.24 0.74 -0.75 4.49 4.54 1j26A16 SER 85 HB2 -0.01 -0.01 -0.06 -0.04 3.95 3.83 1j26A16 SER 85 HB3 -0.09 -0.06 -0.02 -0.04 3.93 3.71 1j26A16 ARG 86 H -0.50 0.09 0.18 -0.55 8.46 7.68 1j26A16 ARG 86 HA -0.13 0.33 0.74 -0.75 4.34 4.52 1j26A16 ARG 86 HB2 -0.13 0.20 0.17 -0.04 1.90 2.10 1j26A16 ARG 86 HB3 -0.22 -0.06 0.13 -0.04 1.80 1.61 1j26A16 ARG 86 HG2 -0.24 0.01 0.02 -0.04 1.67 1.42 1j26A16 ARG 86 HG3 -0.74 -0.14 -0.05 -0.04 1.67 0.70 1j26A16 ARG 86 HD2 0.04 -0.04 -0.08 -0.04 3.22 3.10 1j26A16 ARG 86 HD3 -0.02 -0.02 -0.29 -0.04 3.22 2.85 1j26A16 TYR 87 H -0.46 -0.11 -0.03 -0.55 8.29 7.14 1j26A16 TYR 87 HA -0.05 0.17 0.54 -0.75 4.56 4.47 1j26A16 TYR 87 HB2 -0.03 -0.12 -0.09 -0.04 3.06 2.78 1j26A16 TYR 87 HB3 -0.01 -0.04 0.04 -0.04 2.98 2.94 1j26A16 TYR 87 HD2 -0.01 0.01 -0.01 -0.04 7.15 7.10 1j26A16 TYR 87 HE2 0.00 0.06 -0.00 -0.04 6.85 6.87 1j26A16 GLN 88 H 0.01 0.12 0.13 -0.55 8.47 8.19 1j26A16 GLN 88 HA -0.49 0.22 0.63 -0.75 4.36 3.97 1j26A16 GLN 88 HB2 -0.89 0.04 0.05 -0.04 2.15 1.31 1j26A16 GLN 88 HB3 -0.64 0.12 0.11 -0.04 2.02 1.57 1j26A16 GLN 88 HG2 -0.03 -0.23 0.20 -0.04 2.40 2.30 1j26A16 GLN 88 HG3 -0.04 0.09 0.09 -0.04 2.39 2.48 1j26A16 GLN 88 HE21 0.01 -0.04 0.08 -0.04 6.97 6.99 1j26A16 GLN 88 HE22 0.02 0.08 0.07 -0.04 7.69 7.81 1j26A16 PHE 89 H 0.07 0.17 0.09 -0.55 8.34 8.12 1j26A16 PHE 89 HA -0.01 0.10 0.24 -0.75 4.62 4.19 1j26A16 PHE 89 HB2 -0.01 0.07 0.10 -0.04 3.15 3.27 1j26A16 PHE 89 HB3 -0.04 -0.02 0.11 -0.04 3.06 3.06 1j26A16 PHE 89 HD2 -0.02 -0.03 -0.08 -0.04 7.28 7.11 1j26A16 PHE 89 HE2 -0.02 0.05 -0.05 -0.04 7.38 7.32 1j26A16 PHE 89 HZ -0.03 0.09 -0.03 -0.04 7.32 7.31 1j26A16 ARG 90 H 0.11 0.04 -0.35 -0.55 8.46 7.71 1j26A16 ARG 90 HA -0.18 0.10 0.27 -0.75 4.34 3.78 1j26A16 ARG 90 HB2 0.24 -0.00 0.01 -0.04 1.90 2.10 1j26A16 ARG 90 HB3 0.19 -0.02 -0.06 -0.04 1.80 1.86 1j26A16 ARG 90 HG2 0.19 -0.03 -0.10 -0.04 1.67 1.69 1j26A16 ARG 90 HG3 0.03 0.02 -0.21 -0.04 1.67 1.47 1j26A16 ARG 90 HD2 0.09 -0.02 -0.03 -0.04 3.22 3.22 1j26A16 ARG 90 HD3 0.19 0.03 -0.04 -0.04 3.22 3.35 1j26A16 ASN 91 H -0.04 0.37 -0.27 -0.55 8.53 8.04 1j26A16 ASN 91 HA -0.03 -0.06 0.33 -0.75 4.76 4.25 1j26A16 ASN 91 HB2 -0.05 0.19 0.09 -0.04 2.88 3.08 1j26A16 ASN 91 HB3 0.00 0.16 0.06 -0.04 2.79 2.97 1j26A16 ASN 91 HD21 -0.06 0.25 -0.09 -0.04 7.03 7.09 1j26A16 ASN 91 HD22 -0.06 0.54 -0.05 -0.04 7.74 8.14 1j26A16 LEU 92 H -0.07 0.37 -0.21 -0.55 8.37 7.91 1j26A16 LEU 92 HA 0.02 0.03 0.29 -0.75 4.35 3.94 1j26A16 LEU 92 HB2 0.18 0.01 0.02 -0.04 1.64 1.80 1j26A16 LEU 92 HB3 -0.05 0.08 0.05 -0.04 1.64 1.68 1j26A16 LEU 92 HG 0.30 -0.03 -0.05 -0.04 1.64 1.82 1j26A16 LEU 92 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.82 1j26A16 LEU 92 HD23 0.10 -0.00 -0.02 -0.04 0.89 0.93 1j26A16 ALA 93 H -0.39 0.55 -0.23 -0.55 8.40 7.78 1j26A16 ALA 93 HA -0.32 0.03 0.36 -0.75 4.34 3.65 1j26A16 ALA 93 HB3 -0.75 0.02 0.04 -0.04 1.41 0.68 1j26A16 GLU 94 H -0.12 0.46 -0.22 -0.55 8.60 8.17 1j26A16 GLU 94 HA -0.05 0.06 0.63 -0.75 4.29 4.17 1j26A16 GLU 94 HB2 -0.04 0.01 0.09 -0.04 2.09 2.12 1j26A16 GLU 94 HB3 -0.02 0.07 0.05 -0.04 1.99 2.04 1j26A16 GLU 94 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.21 1j26A16 GLU 94 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.32 1j26A16 CYS 95 H -0.04 0.34 -0.22 -0.55 8.50 8.04 1j26A16 CYS 95 HA 0.02 0.02 0.32 -0.75 4.58 4.19 1j26A16 CYS 95 HB2 0.01 0.14 0.10 -0.04 2.97 3.18 1j26A16 CYS 95 HB3 0.05 -0.00 -0.11 -0.04 2.97 2.87 1j26A16 LEU 96 H -0.05 0.39 -0.27 -0.55 8.37 7.90 1j26A16 LEU 96 HA -0.02 -0.00 0.33 -0.75 4.35 3.90 1j26A16 LEU 96 HB2 -0.09 0.14 0.07 -0.04 1.64 1.72 1j26A16 LEU 96 HB3 -0.09 0.05 0.01 -0.04 1.64 1.56 1j26A16 LEU 96 HG -0.09 0.17 0.04 -0.04 1.64 1.71 1j26A16 LEU 96 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.87 1j26A16 LEU 96 HD23 -0.04 -0.03 -0.14 -0.04 0.89 0.64 1j26A16 GLN 97 H -0.05 0.41 -0.26 -0.55 8.47 8.03 1j26A16 GLN 97 HA -0.03 0.02 0.45 -0.75 4.36 4.04 1j26A16 GLN 97 HB2 -0.04 0.04 0.15 -0.04 2.15 2.27 1j26A16 GLN 97 HB3 -0.02 0.10 0.22 -0.04 2.02 2.28 1j26A16 GLN 97 HG2 0.00 -0.03 -0.00 -0.04 2.40 2.33 1j26A16 GLN 97 HG3 0.01 -0.02 -0.17 -0.04 2.39 2.16 1j26A16 GLN 97 HE21 0.02 -0.04 0.01 -0.04 6.97 6.93 1j26A16 GLN 97 HE22 0.04 -0.00 0.01 -0.04 7.69 7.70 1j26A16 LYS 98 H 0.00 0.58 -0.25 -0.55 8.42 8.20 1j26A16 LYS 98 HA 0.01 -0.00 0.59 -0.75 4.32 4.16 1j26A16 LYS 98 HB2 0.02 0.03 0.00 -0.04 1.87 1.88 1j26A16 LYS 98 HB3 0.03 -0.05 0.06 -0.04 1.79 1.79 1j26A16 LYS 98 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.38 1j26A16 LYS 98 HG3 0.01 0.13 0.02 -0.04 1.46 1.57 1j26A16 LYS 98 HD2 0.01 -0.06 -0.32 -0.04 1.69 1.28 1j26A16 LYS 98 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.62 1j26A16 LYS 98 HE2 0.03 -0.00 0.00 -0.04 2.99 2.97 1j26A16 LYS 98 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.89 1j26A16 ILE 99 H 0.04 0.66 -0.02 -0.55 8.25 8.38 1j26A16 ILE 99 HA 0.06 -0.03 0.25 -0.75 4.18 3.71 1j26A16 ILE 99 HB 0.05 0.14 0.14 -0.04 1.89 2.18 1j26A16 ILE 99 HG12 0.41 -0.05 -0.08 -0.04 1.49 1.73 1j26A16 ILE 99 HG13 0.17 0.02 -0.02 -0.04 1.21 1.34 1j26A16 ILE 99 HG23 0.17 -0.02 -0.15 -0.04 0.93 0.89 1j26A16 ILE 99 HD13 0.20 -0.03 -0.28 -0.04 0.88 0.73 1j26A16 ARG 100 H 0.00 0.43 -0.52 -0.55 8.46 7.82 1j26A16 ARG 100 HA 0.01 0.01 0.48 -0.75 4.34 4.09 1j26A16 ARG 100 HB2 -0.01 0.13 0.14 -0.04 1.90 2.12 1j26A16 ARG 100 HB3 -0.01 -0.11 -0.01 -0.04 1.80 1.63 1j26A16 ARG 100 HG2 -0.06 -0.00 -0.06 -0.04 1.67 1.51 1j26A16 ARG 100 HG3 -0.05 0.25 -0.03 -0.04 1.67 1.80 1j26A16 ARG 100 HD2 -0.05 -0.14 -0.05 -0.04 3.22 2.94 1j26A16 ARG 100 HD3 -0.10 0.18 -0.08 -0.04 3.22 3.18 1j26A16 ASP 101 H 0.01 0.59 0.06 -0.55 8.40 8.51 1j26A16 ASP 101 HA 0.02 -0.02 0.45 -0.75 4.63 4.32 1j26A16 ASP 101 HB2 0.02 0.16 0.23 -0.04 2.71 3.08 1j26A16 ASP 101 HB3 0.03 0.02 0.12 -0.04 2.70 2.82 1j26A16 MET 102 H -0.02 0.87 -0.08 -0.55 8.47 8.69 1j26A16 MET 102 HA 0.00 0.00 0.27 -0.75 4.52 4.04 1j26A16 MET 102 HB2 -0.12 0.18 -0.07 -0.04 2.15 2.10 1j26A16 MET 102 HB3 -0.56 -0.05 -0.07 -0.04 2.03 1.30 1j26A16 MET 102 HG2 -0.31 -0.02 -0.07 -0.04 2.63 2.18 1j26A16 MET 102 HG3 -0.05 0.05 -0.09 -0.04 2.56 2.43 1j26A16 MET 102 HE3 -0.22 -0.00 -0.09 -0.04 2.10 1.75 1j26A16 ILE 103 H -0.01 0.28 -0.69 -0.55 8.25 7.28 1j26A16 ILE 103 HA -0.02 0.05 0.64 -0.75 4.18 4.09 1j26A16 ILE 103 HB 0.00 0.19 0.27 -0.04 1.89 2.31 1j26A16 ILE 103 HG12 -0.08 -0.13 0.01 -0.04 1.49 1.25 1j26A16 ILE 103 HG13 -0.03 0.04 -0.06 -0.04 1.21 1.12 1j26A16 ILE 103 HG23 -0.01 -0.04 -0.02 -0.04 0.93 0.82 1j26A16 ILE 103 HD13 0.04 -0.02 -0.07 -0.04 0.88 0.78 1j26A16 ALA 104 H 0.01 0.63 0.10 -0.55 8.40 8.59 1j26A16 ALA 104 HA 0.02 -0.03 0.47 -0.75 4.34 4.04 1j26A16 ALA 104 HB3 0.02 0.03 0.17 -0.04 1.41 1.58 1j26A16 GLU 105 H 0.04 0.74 -0.07 -0.55 8.60 8.75 1j26A16 GLU 105 HA 0.03 0.02 0.27 -0.75 4.29 3.87 1j26A16 GLU 105 HB2 0.05 -0.04 0.08 -0.04 2.09 2.14 1j26A16 GLU 105 HB3 0.07 0.09 0.06 -0.04 1.99 2.16 1j26A16 GLU 105 HG2 0.19 0.11 -0.05 -0.04 2.34 2.56 1j26A16 GLU 105 HG3 0.14 -0.00 -0.20 -0.04 2.34 2.23 1j26A16 ALA 106 H 0.03 0.21 -0.86 -0.55 8.40 7.24 1j26A16 ALA 106 HA 0.03 0.11 0.74 -0.75 4.34 4.47 1j26A16 ALA 106 HB3 0.03 0.00 0.14 -0.04 1.41 1.54 1j26A16 SER 107 H 0.02 0.28 -0.10 -0.55 8.46 8.11 1j26A16 SER 107 HA 0.00 0.04 0.76 -0.75 4.49 4.54 1j26A16 SER 107 HB2 0.00 0.03 0.00 -0.04 3.95 3.94 1j26A16 SER 107 HB3 0.01 -0.02 0.18 -0.04 3.93 4.07 1j26A16 GLY 108 H 0.01 0.41 0.20 -0.55 8.43 8.51 1j26A16 GLY 108 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1j26A16 GLY 108 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 1j26A16 PRO 109 HA 0.00 0.10 0.39 -0.51 4.44 4.42 1j26A16 PRO 109 HB2 0.00 0.10 -0.12 -0.04 2.28 2.22 1j26A16 PRO 109 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1j26A16 PRO 109 HG2 0.01 -0.01 0.05 -0.04 2.03 2.03 1j26A16 PRO 109 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1j26A16 PRO 109 HD2 0.01 0.08 0.17 -0.04 3.68 3.90 1j26A16 PRO 109 HD3 0.01 0.10 0.22 -0.04 3.65 3.93 1j26A16 SER 110 H 0.00 0.14 0.13 -0.55 8.46 8.18 1j26A16 SER 110 HA 0.00 0.06 0.58 -0.75 4.49 4.37 1j26A16 SER 110 HB2 0.00 0.08 0.10 -0.04 3.95 4.09 1j26A16 SER 110 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 1j26A16 SER 111 H 0.00 0.12 0.14 -0.55 8.46 8.17 1j26A16 SER 111 HA 0.00 0.02 0.31 -0.75 4.49 4.06 1j26A16 SER 111 HB2 0.00 0.12 0.18 -0.04 3.95 4.20 1j26A16 SER 111 HB3 0.00 -0.02 0.13 -0.04 3.93 4.01 1j26A16 GLY 112 H 0.00 0.18 -0.13 -0.55 8.43 7.94 1j26A16 GLY 112 HA2 0.00 0.20 0.54 -0.51 4.01 4.25 1j26A16 GLY 112 HA3 0.01 0.07 0.11 -0.51 4.01 3.69