============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 4 0.840 70.539 11.527 3.612 -99.200 -91.000 PHE 19 1.000 71.509 -0.236 -5.845 -99.200 -91.000 PHE 23 1.000 60.810 -1.436 -3.337 -99.200 -91.000 PHE 26 1.000 65.431 -9.255 -2.919 -99.200 -91.000 PHE 73 1.000 62.228 3.953 -6.676 -99.200 -91.000 PHE 76 1.000 67.376 -1.386 -1.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctnA13 ALA 2 HA -0.03 -0.01 0.20 -0.75 4.34 3.75 2ctnA13 ALA 2 HB3 -0.03 -0.02 -0.00 -0.04 1.41 1.32 2ctnA13 ASP 3 H -0.06 0.17 0.06 -0.55 8.40 8.03 2ctnA13 ASP 3 HA -0.09 0.25 0.88 -0.75 4.63 4.91 2ctnA13 ASP 3 HB2 -0.05 0.09 -0.05 -0.04 2.71 2.65 2ctnA13 ASP 3 HB3 -0.07 -0.16 0.04 -0.04 2.70 2.46 2ctnA13 ILE 4 H -0.26 -0.07 0.21 -0.55 8.25 7.58 2ctnA13 ILE 4 HA -0.22 0.32 0.93 -0.75 4.18 4.45 2ctnA13 ILE 4 HB -1.14 -0.09 0.15 -0.04 1.89 0.76 2ctnA13 ILE 4 HG12 -0.23 0.07 -0.06 -0.04 1.49 1.23 2ctnA13 ILE 4 HG13 -0.21 0.13 -0.63 -0.04 1.21 0.46 2ctnA13 ILE 4 HG23 -0.49 0.03 -0.03 -0.04 0.93 0.40 2ctnA13 ILE 4 HD13 -0.23 0.01 -0.02 -0.04 0.88 0.60 2ctnA13 TYR 5 H -0.47 -0.00 0.23 -0.55 8.29 7.50 2ctnA13 TYR 5 HA -0.02 0.27 0.73 -0.75 4.56 4.78 2ctnA13 TYR 5 HB2 -0.04 -0.04 0.12 -0.04 3.06 3.06 2ctnA13 TYR 5 HB3 -0.03 0.06 0.13 -0.04 2.98 3.09 2ctnA13 TYR 5 HD2 -0.02 0.02 -0.02 -0.04 7.15 7.09 2ctnA13 TYR 5 HE2 -0.02 0.07 -0.02 -0.04 6.85 6.84 2ctnA13 LYS 6 H 0.00 -0.02 0.07 -0.55 8.42 7.92 2ctnA13 LYS 6 HA -0.02 0.07 0.34 -0.75 4.32 3.96 2ctnA13 LYS 6 HB2 -0.04 -0.11 0.14 -0.04 1.87 1.83 2ctnA13 LYS 6 HB3 -0.04 0.12 -0.08 -0.04 1.79 1.75 2ctnA13 LYS 6 HG2 -0.06 -0.02 0.04 -0.04 1.46 1.37 2ctnA13 LYS 6 HG3 -0.05 0.04 0.00 -0.04 1.46 1.41 2ctnA13 LYS 6 HD2 -0.05 0.06 -0.05 -0.04 1.69 1.60 2ctnA13 LYS 6 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.53 2ctnA13 LYS 6 HE2 -0.15 -0.03 -0.01 -0.04 2.99 2.76 2ctnA13 LYS 6 HE3 -0.13 0.01 -0.02 -0.04 2.99 2.81 2ctnA13 ALA 7 H -0.03 0.05 -0.54 -0.55 8.40 7.33 2ctnA13 ALA 7 HA -0.02 0.06 0.26 -0.75 4.34 3.89 2ctnA13 ALA 7 HB3 -0.03 0.06 -0.07 -0.04 1.41 1.33 2ctnA13 ALA 8 H 0.02 0.23 -0.54 -0.55 8.40 7.57 2ctnA13 ALA 8 HA 0.02 0.10 0.49 -0.75 4.34 4.18 2ctnA13 ALA 8 HB3 0.05 0.03 0.14 -0.04 1.41 1.59 2ctnA13 VAL 9 H 0.01 0.40 0.04 -0.55 8.24 8.15 2ctnA13 VAL 9 HA 0.00 0.02 0.42 -0.75 4.13 3.82 2ctnA13 VAL 9 HB -0.03 0.03 0.15 -0.04 2.12 2.22 2ctnA13 VAL 9 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 2ctnA13 VAL 9 HG23 -0.03 -0.05 -0.05 -0.04 0.95 0.77 2ctnA13 GLU 10 H -0.01 0.63 -0.22 -0.55 8.60 8.45 2ctnA13 GLU 10 HA 0.00 -0.04 0.30 -0.75 4.29 3.80 2ctnA13 GLU 10 HB2 -0.01 0.14 0.06 -0.04 2.09 2.24 2ctnA13 GLU 10 HB3 -0.00 0.03 -0.07 -0.04 1.99 1.91 2ctnA13 GLU 10 HG2 -0.00 -0.01 0.05 -0.04 2.34 2.33 2ctnA13 GLU 10 HG3 -0.02 -0.07 -0.03 -0.04 2.34 2.18 2ctnA13 GLN 11 H 0.01 0.30 -0.91 -0.55 8.47 7.32 2ctnA13 GLN 11 HA 0.01 0.06 0.66 -0.75 4.36 4.34 2ctnA13 GLN 11 HB2 0.01 0.26 0.16 -0.04 2.15 2.55 2ctnA13 GLN 11 HB3 0.01 -0.11 0.06 -0.04 2.02 1.94 2ctnA13 GLN 11 HG2 0.01 -0.07 0.00 -0.04 2.40 2.30 2ctnA13 GLN 11 HG3 0.01 0.02 -0.10 -0.04 2.39 2.27 2ctnA13 GLN 11 HE21 0.00 -0.04 -0.01 -0.04 6.97 6.88 2ctnA13 GLN 11 HE22 0.00 -0.06 -0.03 -0.04 7.69 7.56 2ctnA13 LEU 12 H 0.02 0.34 -0.05 -0.55 8.37 8.13 2ctnA13 LEU 12 HA 0.04 -0.07 0.36 -0.75 4.35 3.93 2ctnA13 LEU 12 HB2 0.05 0.35 0.17 -0.04 1.64 2.17 2ctnA13 LEU 12 HB3 0.08 -0.13 -0.01 -0.04 1.64 1.55 2ctnA13 LEU 12 HG 0.04 0.05 0.13 -0.04 1.64 1.82 2ctnA13 LEU 12 HD13 0.08 -0.03 0.00 -0.04 0.93 0.94 2ctnA13 LEU 12 HD23 0.09 -0.03 0.07 -0.04 0.89 0.97 2ctnA13 THR 13 H 0.04 0.03 0.22 -0.55 8.28 8.02 2ctnA13 THR 13 HA 0.02 0.24 0.60 -0.75 4.39 4.49 2ctnA13 THR 13 HB 0.01 0.03 0.17 -0.04 4.32 4.49 2ctnA13 THR 13 HG23 0.02 0.07 0.10 -0.04 1.22 1.37 2ctnA13 GLU 14 H 0.01 0.25 0.20 -0.55 8.60 8.51 2ctnA13 GLU 14 HA 0.02 0.10 0.32 -0.75 4.29 3.98 2ctnA13 GLU 14 HB2 0.01 0.09 0.16 -0.04 2.09 2.31 2ctnA13 GLU 14 HB3 0.00 -0.02 0.09 -0.04 1.99 2.03 2ctnA13 GLU 14 HG2 0.01 -0.05 0.06 -0.04 2.34 2.32 2ctnA13 GLU 14 HG3 0.01 0.04 0.06 -0.04 2.34 2.40 2ctnA13 GLU 15 H 0.00 -0.00 -0.68 -0.55 8.60 7.37 2ctnA13 GLU 15 HA -0.03 0.12 0.50 -0.75 4.29 4.13 2ctnA13 GLU 15 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 2ctnA13 GLU 15 HB3 -0.03 0.05 -0.02 -0.04 1.99 1.95 2ctnA13 GLU 15 HG2 -0.04 0.01 0.06 -0.04 2.34 2.32 2ctnA13 GLU 15 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 2ctnA13 GLN 16 H 0.00 0.24 -0.01 -0.55 8.47 8.15 2ctnA13 GLN 16 HA -0.20 0.09 0.44 -0.75 4.36 3.94 2ctnA13 GLN 16 HB2 0.09 0.12 0.16 -0.04 2.15 2.48 2ctnA13 GLN 16 HB3 0.26 0.02 0.05 -0.04 2.02 2.32 2ctnA13 GLN 16 HG2 0.02 -0.08 0.13 -0.04 2.40 2.42 2ctnA13 GLN 16 HG3 0.08 0.02 0.11 -0.04 2.39 2.56 2ctnA13 GLN 16 HE21 0.32 -0.00 0.03 -0.04 6.97 7.28 2ctnA13 GLN 16 HE22 0.04 0.07 0.02 -0.04 7.69 7.77 2ctnA13 LYS 17 H 0.05 0.39 -0.34 -0.55 8.42 7.97 2ctnA13 LYS 17 HA 0.19 0.01 0.47 -0.75 4.32 4.24 2ctnA13 LYS 17 HB2 0.06 0.11 0.01 -0.04 1.87 2.01 2ctnA13 LYS 17 HB3 0.10 -0.02 0.00 -0.04 1.79 1.83 2ctnA13 LYS 17 HG2 0.12 -0.05 -0.05 -0.04 1.46 1.44 2ctnA13 LYS 17 HG3 0.09 0.02 -0.16 -0.04 1.46 1.37 2ctnA13 LYS 17 HD2 0.05 -0.02 -0.13 -0.04 1.69 1.56 2ctnA13 LYS 17 HD3 0.08 -0.05 -0.06 -0.04 1.68 1.60 2ctnA13 LYS 17 HE2 0.04 -0.02 -0.12 -0.04 2.99 2.85 2ctnA13 LYS 17 HE3 0.05 0.12 -0.27 -0.04 2.99 2.85 2ctnA13 ASN 18 H -0.01 0.28 -0.40 -0.55 8.53 7.85 2ctnA13 ASN 18 HA -0.01 0.04 0.48 -0.75 4.76 4.51 2ctnA13 ASN 18 HB2 -0.04 0.12 0.26 -0.04 2.88 3.18 2ctnA13 ASN 18 HB3 -0.03 -0.01 0.01 -0.04 2.79 2.71 2ctnA13 ASN 18 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 2ctnA13 ASN 18 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.62 2ctnA13 GLU 19 H -0.15 0.37 -0.17 -0.55 8.60 8.11 2ctnA13 GLU 19 HA -0.10 0.09 0.50 -0.75 4.29 4.03 2ctnA13 GLU 19 HB2 -0.30 0.13 0.17 -0.04 2.09 2.05 2ctnA13 GLU 19 HB3 -0.61 0.02 -0.02 -0.04 1.99 1.35 2ctnA13 GLU 19 HG2 -0.12 -0.03 0.02 -0.04 2.34 2.18 2ctnA13 GLU 19 HG3 -0.18 0.02 0.02 -0.04 2.34 2.17 2ctnA13 PHE 20 H -0.19 0.38 -0.17 -0.55 8.34 7.80 2ctnA13 PHE 20 HA -0.19 0.08 0.47 -0.75 4.62 4.22 2ctnA13 PHE 20 HB2 -0.09 0.06 0.23 -0.04 3.15 3.31 2ctnA13 PHE 20 HB3 -0.31 -0.08 -0.02 -0.04 3.06 2.62 2ctnA13 PHE 20 HD2 -0.20 -0.01 -0.06 -0.04 7.28 6.97 2ctnA13 PHE 20 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 2ctnA13 PHE 20 HZ -0.01 0.04 -0.04 -0.04 7.32 7.27 2ctnA13 LYS 21 H 0.15 0.36 0.02 -0.55 8.42 8.39 2ctnA13 LYS 21 HA -0.02 -0.05 0.33 -0.75 4.32 3.83 2ctnA13 LYS 21 HB2 0.05 0.09 0.24 -0.04 1.87 2.21 2ctnA13 LYS 21 HB3 -0.02 0.03 0.13 -0.04 1.79 1.88 2ctnA13 LYS 21 HG2 -0.24 -0.02 -0.08 -0.04 1.46 1.08 2ctnA13 LYS 21 HG3 -0.70 -0.07 0.06 -0.04 1.46 0.71 2ctnA13 LYS 21 HD2 -0.07 0.05 -0.02 -0.04 1.69 1.60 2ctnA13 LYS 21 HD3 -0.23 -0.02 -0.02 -0.04 1.68 1.37 2ctnA13 LYS 21 HE2 -0.11 -0.03 0.00 -0.04 2.99 2.81 2ctnA13 LYS 21 HE3 0.15 -0.01 0.04 -0.04 2.99 3.13 2ctnA13 ALA 22 H 0.02 0.30 -0.42 -0.55 8.40 7.76 2ctnA13 ALA 22 HA 0.03 -0.02 0.33 -0.75 4.34 3.93 2ctnA13 ALA 22 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2ctnA13 ALA 23 H 0.11 0.41 -0.27 -0.55 8.40 8.11 2ctnA13 ALA 23 HA 0.18 -0.00 0.34 -0.75 4.34 4.10 2ctnA13 ALA 23 HB3 0.34 0.11 0.15 -0.04 1.41 1.97 2ctnA13 PHE 24 H 0.38 0.67 -0.13 -0.55 8.34 8.71 2ctnA13 PHE 24 HA 0.39 -0.07 0.29 -0.75 4.62 4.47 2ctnA13 PHE 24 HB2 0.31 -0.03 0.02 -0.04 3.15 3.41 2ctnA13 PHE 24 HB3 0.11 0.25 0.11 -0.04 3.06 3.50 2ctnA13 PHE 24 HD2 0.28 0.08 -0.29 -0.04 7.28 7.30 2ctnA13 PHE 24 HE2 0.12 0.00 -0.06 -0.04 7.38 7.39 2ctnA13 PHE 24 HZ 0.12 0.31 0.06 -0.04 7.32 7.77 2ctnA13 ASP 25 H 0.29 0.59 -0.30 -0.55 8.40 8.44 2ctnA13 ASP 25 HA 0.16 -0.05 0.43 -0.75 4.63 4.42 2ctnA13 ASP 25 HB2 0.12 0.07 0.13 -0.04 2.71 3.00 2ctnA13 ASP 25 HB3 0.06 0.10 0.08 -0.04 2.70 2.90 2ctnA13 ILE 26 H 0.06 0.61 -0.06 -0.55 8.25 8.30 2ctnA13 ILE 26 HA -0.10 0.04 0.51 -0.75 4.18 3.87 2ctnA13 ILE 26 HB -0.26 0.07 0.13 -0.04 1.89 1.79 2ctnA13 ILE 26 HG12 -0.07 -0.05 -0.02 -0.04 1.49 1.30 2ctnA13 ILE 26 HG13 -0.02 0.23 0.03 -0.04 1.21 1.42 2ctnA13 ILE 26 HG23 -0.30 -0.02 0.03 -0.04 0.93 0.60 2ctnA13 ILE 26 HD13 -0.05 -0.05 -0.19 -0.04 0.88 0.56 2ctnA13 PHE 27 H 0.09 0.52 -0.23 -0.55 8.34 8.16 2ctnA13 PHE 27 HA -0.03 0.14 0.68 -0.75 4.62 4.66 2ctnA13 PHE 27 HB2 -0.05 0.08 0.03 -0.04 3.15 3.17 2ctnA13 PHE 27 HB3 -0.07 -0.10 -0.08 -0.04 3.06 2.77 2ctnA13 PHE 27 HD2 0.05 0.03 -0.15 -0.04 7.28 7.17 2ctnA13 PHE 27 HE2 0.06 -0.00 -0.10 -0.04 7.38 7.30 2ctnA13 PHE 27 HZ 0.05 0.11 -0.21 -0.04 7.32 7.22 2ctnA13 VAL 28 H -0.09 0.63 -0.02 -0.55 8.24 8.21 2ctnA13 VAL 28 HA -0.13 -0.02 0.46 -0.75 4.13 3.69 2ctnA13 VAL 28 HB -0.26 0.33 0.19 -0.04 2.12 2.34 2ctnA13 VAL 28 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 2ctnA13 VAL 28 HG23 -0.78 0.01 -0.25 -0.04 0.95 -0.12 2ctnA13 LEU 29 H -0.04 0.21 -0.73 -0.55 8.37 7.26 2ctnA13 LEU 29 HA -0.02 0.01 0.30 -0.75 4.35 3.89 2ctnA13 LEU 29 HB2 -0.05 0.08 -0.04 -0.04 1.64 1.58 2ctnA13 LEU 29 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.55 2ctnA13 LEU 29 HG -0.05 0.14 0.10 -0.04 1.64 1.78 2ctnA13 LEU 29 HD13 -0.06 -0.04 0.06 -0.04 0.93 0.85 2ctnA13 LEU 29 HD23 -0.02 -0.06 0.02 -0.04 0.89 0.80 2ctnA13 GLY 30 H -0.01 0.23 -0.56 -0.55 8.43 7.54 2ctnA13 GLY 30 HA2 -0.01 0.19 0.87 -0.51 4.01 4.56 2ctnA13 GLY 30 HA3 0.00 -0.06 0.28 -0.51 4.01 3.72 2ctnA13 ALA 31 H -0.02 0.10 -0.20 -0.55 8.40 7.73 2ctnA13 ALA 31 HA -0.02 -0.02 0.40 -0.75 4.34 3.95 2ctnA13 ALA 31 HB3 -0.05 0.01 0.32 -0.04 1.41 1.65 2ctnA13 GLU 32 H -0.01 -0.05 0.23 -0.55 8.60 8.23 2ctnA13 GLU 32 HA 0.00 0.33 0.89 -0.75 4.29 4.77 2ctnA13 GLU 32 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 2ctnA13 GLU 32 HB3 -0.00 0.10 -0.00 -0.04 1.99 2.05 2ctnA13 GLU 32 HG2 -0.00 -0.06 0.08 -0.04 2.34 2.31 2ctnA13 GLU 32 HG3 0.00 -0.04 -0.05 -0.04 2.34 2.22 2ctnA13 ASP 33 H 0.01 -0.17 0.13 -0.55 8.40 7.82 2ctnA13 ASP 33 HA 0.03 0.24 0.57 -0.75 4.63 4.72 2ctnA13 ASP 33 HB2 0.02 0.14 -0.24 -0.04 2.71 2.60 2ctnA13 ASP 33 HB3 0.03 -0.12 -0.07 -0.04 2.70 2.50 2ctnA13 GLY 34 H 0.02 0.15 0.01 -0.55 8.43 8.06 2ctnA13 GLY 34 HA2 0.05 0.11 0.32 -0.51 4.01 3.97 2ctnA13 GLY 34 HA3 0.12 0.12 0.46 -0.51 4.01 4.19 2ctnA13 SER 35 H -0.01 -0.00 0.06 -0.55 8.46 7.96 2ctnA13 SER 35 HA 0.20 0.17 0.69 -0.75 4.49 4.79 2ctnA13 SER 35 HB2 0.04 -0.08 -0.19 -0.04 3.95 3.69 2ctnA13 SER 35 HB3 0.09 -0.14 -0.15 -0.04 3.93 3.69 2ctnA13 ILE 36 H 0.04 0.65 0.17 -0.55 8.25 8.55 2ctnA13 ILE 36 HA -0.09 0.14 0.92 -0.75 4.18 4.40 2ctnA13 ILE 36 HB -0.19 -0.06 -0.04 -0.04 1.89 1.56 2ctnA13 ILE 36 HG12 -0.21 -0.10 -0.01 -0.04 1.49 1.12 2ctnA13 ILE 36 HG13 -0.04 0.06 0.19 -0.04 1.21 1.38 2ctnA13 ILE 36 HG23 -0.17 0.06 -0.22 -0.04 0.93 0.56 2ctnA13 ILE 36 HD13 0.07 0.02 -0.08 -0.04 0.88 0.85 2ctnA13 SER 37 H -0.05 0.19 0.11 -0.55 8.46 8.17 2ctnA13 SER 37 HA -0.07 0.09 0.74 -0.75 4.49 4.49 2ctnA13 SER 37 HB2 -0.04 -0.10 0.09 -0.04 3.95 3.85 2ctnA13 SER 37 HB3 -0.03 0.16 -0.04 -0.04 3.93 3.97 2ctnA13 THR 38 H -0.07 0.67 0.31 -0.55 8.28 8.64 2ctnA13 THR 38 HA -0.10 0.05 0.26 -0.75 4.39 3.85 2ctnA13 THR 38 HB -0.06 0.01 0.04 -0.04 4.32 4.27 2ctnA13 THR 38 HG23 -0.04 -0.02 0.12 -0.04 1.22 1.24 2ctnA13 LYS 39 H -0.05 -0.05 -0.77 -0.55 8.42 6.99 2ctnA13 LYS 39 HA -0.04 0.13 0.48 -0.75 4.32 4.13 2ctnA13 LYS 39 HB2 -0.03 -0.09 0.05 -0.04 1.87 1.75 2ctnA13 LYS 39 HB3 -0.03 0.05 -0.06 -0.04 1.79 1.71 2ctnA13 LYS 39 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 2ctnA13 LYS 39 HG3 -0.02 0.03 0.00 -0.04 1.46 1.44 2ctnA13 LYS 39 HD2 -0.02 0.01 0.10 -0.04 1.69 1.75 2ctnA13 LYS 39 HD3 -0.02 0.01 0.06 -0.04 1.68 1.69 2ctnA13 LYS 39 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 2ctnA13 LYS 39 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 2ctnA13 GLU 40 H -0.08 0.29 -0.04 -0.55 8.60 8.23 2ctnA13 GLU 40 HA -0.04 0.22 0.74 -0.75 4.29 4.46 2ctnA13 GLU 40 HB2 -0.09 -0.28 0.21 -0.04 2.09 1.89 2ctnA13 GLU 40 HB3 -0.07 0.09 0.00 -0.04 1.99 1.97 2ctnA13 GLU 40 HG2 -0.03 -0.09 -0.09 -0.04 2.34 2.08 2ctnA13 GLU 40 HG3 -0.03 0.02 0.09 -0.04 2.34 2.38 2ctnA13 LEU 41 H -0.17 0.58 -0.19 -0.55 8.37 8.05 2ctnA13 LEU 41 HA -0.37 0.03 0.27 -0.75 4.35 3.53 2ctnA13 LEU 41 HB2 -0.26 0.18 -0.17 -0.04 1.64 1.35 2ctnA13 LEU 41 HB3 -0.25 -0.00 -0.23 -0.04 1.64 1.12 2ctnA13 LEU 41 HG -0.65 -0.02 -0.06 -0.04 1.64 0.87 2ctnA13 LEU 41 HD13 -0.48 -0.01 -0.00 -0.04 0.93 0.39 2ctnA13 LEU 41 HD23 -0.90 0.00 -0.01 -0.04 0.89 -0.06 2ctnA13 GLY 42 H -0.14 0.14 -0.97 -0.55 8.43 6.91 2ctnA13 GLY 42 HA2 -0.09 0.02 0.32 -0.51 4.01 3.75 2ctnA13 GLY 42 HA3 -0.08 0.13 0.21 -0.51 4.01 3.77 2ctnA13 LYS 43 H -0.10 0.24 -0.10 -0.55 8.42 7.91 2ctnA13 LYS 43 HA 0.01 0.03 0.32 -0.75 4.32 3.92 2ctnA13 LYS 43 HB2 -0.01 0.08 0.08 -0.04 1.87 1.98 2ctnA13 LYS 43 HB3 0.28 0.01 0.02 -0.04 1.79 2.06 2ctnA13 LYS 43 HG2 0.01 -0.07 0.07 -0.04 1.46 1.44 2ctnA13 LYS 43 HG3 0.07 0.05 0.09 -0.04 1.46 1.63 2ctnA13 LYS 43 HD2 0.12 0.02 0.02 -0.04 1.69 1.81 2ctnA13 LYS 43 HD3 0.08 -0.00 0.03 -0.04 1.68 1.75 2ctnA13 LYS 43 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 2ctnA13 LYS 43 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 2ctnA13 VAL 44 H -0.55 0.17 -0.71 -0.55 8.24 6.60 2ctnA13 VAL 44 HA -0.41 0.05 0.37 -0.75 4.13 3.39 2ctnA13 VAL 44 HB -0.26 0.13 0.10 -0.04 2.12 2.05 2ctnA13 VAL 44 HG13 0.34 -0.02 -0.11 -0.04 0.97 1.14 2ctnA13 VAL 44 HG23 -1.87 0.04 -0.09 -0.04 0.95 -1.01 2ctnA13 MET 45 H -0.11 0.68 0.02 -0.55 8.47 8.51 2ctnA13 MET 45 HA 0.10 -0.06 0.37 -0.75 4.52 4.18 2ctnA13 MET 45 HB2 -0.05 0.24 0.27 -0.04 2.15 2.58 2ctnA13 MET 45 HB3 0.01 0.06 0.00 -0.04 2.03 2.06 2ctnA13 MET 45 HG2 0.03 -0.04 0.00 -0.04 2.63 2.58 2ctnA13 MET 45 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.51 2ctnA13 MET 45 HE3 -0.04 -0.01 -0.06 -0.04 2.10 1.94 2ctnA13 ARG 46 H 0.00 0.36 -0.16 -0.55 8.46 8.12 2ctnA13 ARG 46 HA 0.03 0.16 0.43 -0.75 4.34 4.21 2ctnA13 ARG 46 HB2 0.02 0.00 0.11 -0.04 1.90 1.99 2ctnA13 ARG 46 HB3 0.05 0.07 -0.01 -0.04 1.80 1.87 2ctnA13 ARG 46 HG2 0.03 -0.01 0.09 -0.04 1.67 1.74 2ctnA13 ARG 46 HG3 0.02 -0.01 0.07 -0.04 1.67 1.70 2ctnA13 ARG 46 HD2 0.03 -0.04 -0.00 -0.04 3.22 3.16 2ctnA13 ARG 46 HD3 0.04 0.02 -0.02 -0.04 3.22 3.22 2ctnA13 MET 47 H 0.08 0.30 -0.59 -0.55 8.47 7.72 2ctnA13 MET 47 HA 0.09 0.02 0.51 -0.75 4.52 4.38 2ctnA13 MET 47 HB2 0.21 0.06 0.17 -0.04 2.15 2.55 2ctnA13 MET 47 HB3 0.17 -0.09 0.07 -0.04 2.03 2.14 2ctnA13 MET 47 HG2 0.16 -0.08 0.03 -0.04 2.63 2.70 2ctnA13 MET 47 HG3 0.37 -0.01 0.15 -0.04 2.56 3.02 2ctnA13 MET 47 HE3 0.22 -0.02 -0.02 -0.04 2.10 2.25 2ctnA13 LEU 48 H 0.13 0.50 0.07 -0.55 8.37 8.52 2ctnA13 LEU 48 HA 0.06 -0.01 0.44 -0.75 4.35 4.08 2ctnA13 LEU 48 HB2 0.20 -0.01 0.15 -0.04 1.64 1.94 2ctnA13 LEU 48 HB3 0.32 -0.07 -0.01 -0.04 1.64 1.84 2ctnA13 LEU 48 HG 0.23 0.33 -0.01 -0.04 1.64 2.14 2ctnA13 LEU 48 HD13 0.48 -0.04 -0.13 -0.04 0.93 1.20 2ctnA13 LEU 48 HD23 0.17 -0.02 -0.09 -0.04 0.89 0.92 2ctnA13 GLY 49 H 0.09 0.48 0.06 -0.55 8.43 8.51 2ctnA13 GLY 49 HA2 0.04 0.06 0.17 -0.51 4.01 3.78 2ctnA13 GLY 49 HA3 0.05 0.08 0.69 -0.51 4.01 4.32 2ctnA13 GLN 50 H 0.05 0.40 0.07 -0.55 8.47 8.44 2ctnA13 GLN 50 HA 0.03 0.14 0.84 -0.75 4.36 4.62 2ctnA13 GLN 50 HB2 0.05 -0.06 -0.01 -0.04 2.15 2.09 2ctnA13 GLN 50 HB3 0.02 -0.03 -0.04 -0.04 2.02 1.94 2ctnA13 GLN 50 HG2 0.05 0.29 -0.35 -0.04 2.40 2.36 2ctnA13 GLN 50 HG3 0.08 -0.04 -0.20 -0.04 2.39 2.19 2ctnA13 GLN 50 HE21 0.03 0.07 0.01 -0.04 6.97 7.04 2ctnA13 GLN 50 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 2ctnA13 ASN 51 H 0.01 0.12 -0.00 -0.55 8.53 8.12 2ctnA13 ASN 51 HA 0.01 0.21 0.83 -0.75 4.76 5.06 2ctnA13 ASN 51 HB2 0.01 0.03 -0.16 -0.04 2.88 2.72 2ctnA13 ASN 51 HB3 0.01 -0.03 0.10 -0.04 2.79 2.82 2ctnA13 ASN 51 HD21 0.01 0.05 -0.01 -0.04 7.03 7.04 2ctnA13 ASN 51 HD22 0.01 -0.03 0.00 -0.04 7.74 7.68 2ctnA13 PRO 52 HA -0.00 0.05 0.44 -0.51 4.44 4.42 2ctnA13 PRO 52 HB2 -0.02 0.04 -0.06 -0.04 2.28 2.20 2ctnA13 PRO 52 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 2ctnA13 PRO 52 HG2 -0.02 0.05 -0.09 -0.04 2.03 1.93 2ctnA13 PRO 52 HG3 -0.01 0.04 -0.06 -0.04 2.03 1.96 2ctnA13 PRO 52 HD2 0.00 0.28 -0.41 -0.04 3.68 3.51 2ctnA13 PRO 52 HD3 0.01 -0.06 -0.21 -0.04 3.65 3.35 2ctnA13 THR 53 H -0.01 0.02 0.17 -0.55 8.28 7.91 2ctnA13 THR 53 HA -0.01 0.27 0.60 -0.75 4.39 4.50 2ctnA13 THR 53 HB -0.01 -0.19 0.14 -0.04 4.32 4.22 2ctnA13 THR 53 HG23 -0.00 0.06 0.06 -0.04 1.22 1.29 2ctnA13 PRO 54 HA -0.02 0.13 0.41 -0.51 4.44 4.46 2ctnA13 PRO 54 HB2 -0.01 0.04 0.03 -0.04 2.28 2.30 2ctnA13 PRO 54 HB3 -0.01 0.09 0.11 -0.04 2.02 2.16 2ctnA13 PRO 54 HG2 -0.01 0.03 0.05 -0.04 2.03 2.06 2ctnA13 PRO 54 HG3 -0.01 0.11 0.08 -0.04 2.03 2.17 2ctnA13 PRO 54 HD2 -0.01 0.07 0.24 -0.04 3.68 3.95 2ctnA13 PRO 54 HD3 -0.01 0.25 0.20 -0.04 3.65 4.05 2ctnA13 GLU 55 H -0.01 0.07 -0.33 -0.55 8.60 7.79 2ctnA13 GLU 55 HA -0.01 0.16 0.55 -0.75 4.29 4.23 2ctnA13 GLU 55 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 2ctnA13 GLU 55 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.98 2ctnA13 GLU 55 HG2 -0.01 0.00 0.00 -0.04 2.34 2.30 2ctnA13 GLU 55 HG3 -0.01 0.03 0.01 -0.04 2.34 2.34 2ctnA13 GLU 56 H -0.01 0.06 -0.09 -0.55 8.60 8.02 2ctnA13 GLU 56 HA -0.02 0.10 0.34 -0.75 4.29 3.96 2ctnA13 GLU 56 HB2 -0.01 -0.11 0.13 -0.04 2.09 2.06 2ctnA13 GLU 56 HB3 -0.02 0.07 -0.05 -0.04 1.99 1.95 2ctnA13 GLU 56 HG2 -0.01 0.07 0.01 -0.04 2.34 2.37 2ctnA13 GLU 56 HG3 -0.01 -0.01 -0.01 -0.04 2.34 2.27 2ctnA13 LEU 57 H -0.02 0.18 -0.66 -0.55 8.37 7.32 2ctnA13 LEU 57 HA -0.04 0.05 0.29 -0.75 4.35 3.89 2ctnA13 LEU 57 HB2 -0.03 0.07 0.04 -0.04 1.64 1.68 2ctnA13 LEU 57 HB3 -0.04 -0.04 0.05 -0.04 1.64 1.57 2ctnA13 LEU 57 HG -0.06 -0.08 -0.01 -0.04 1.64 1.45 2ctnA13 LEU 57 HD13 -0.04 0.08 -0.11 -0.04 0.93 0.82 2ctnA13 LEU 57 HD23 -0.04 0.04 -0.03 -0.04 0.89 0.81 2ctnA13 GLN 58 H -0.03 0.32 -0.10 -0.55 8.47 8.12 2ctnA13 GLN 58 HA -0.03 -0.06 0.39 -0.75 4.36 3.90 2ctnA13 GLN 58 HB2 -0.02 0.04 0.15 -0.04 2.15 2.27 2ctnA13 GLN 58 HB3 -0.02 0.10 0.11 -0.04 2.02 2.17 2ctnA13 GLN 58 HG2 -0.02 0.05 -0.01 -0.04 2.40 2.38 2ctnA13 GLN 58 HG3 -0.02 0.02 -0.21 -0.04 2.39 2.14 2ctnA13 GLN 58 HE21 -0.03 -0.06 0.13 -0.04 6.97 6.98 2ctnA13 GLN 58 HE22 -0.03 -0.10 0.00 -0.04 7.69 7.53 2ctnA13 GLU 59 H -0.02 0.26 -0.36 -0.55 8.60 7.94 2ctnA13 GLU 59 HA -0.02 0.00 0.34 -0.75 4.29 3.86 2ctnA13 GLU 59 HB2 -0.02 0.06 0.07 -0.04 2.09 2.16 2ctnA13 GLU 59 HB3 -0.02 0.00 0.03 -0.04 1.99 1.97 2ctnA13 GLU 59 HG2 -0.02 -0.09 -0.02 -0.04 2.34 2.18 2ctnA13 GLU 59 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.30 2ctnA13 MET 60 H -0.04 0.47 -0.49 -0.55 8.47 7.87 2ctnA13 MET 60 HA -0.04 0.04 0.48 -0.75 4.52 4.24 2ctnA13 MET 60 HB2 -0.04 0.24 0.23 -0.04 2.15 2.54 2ctnA13 MET 60 HB3 -0.06 -0.12 0.12 -0.04 2.03 1.93 2ctnA13 MET 60 HG2 -0.04 -0.00 0.01 -0.04 2.63 2.56 2ctnA13 MET 60 HG3 -0.04 -0.05 -0.04 -0.04 2.56 2.39 2ctnA13 MET 60 HE3 -0.03 0.02 0.01 -0.04 2.10 2.05 2ctnA13 ILE 61 H -0.06 0.42 0.07 -0.55 8.25 8.13 2ctnA13 ILE 61 HA -0.07 0.07 0.41 -0.75 4.18 3.83 2ctnA13 ILE 61 HB -0.05 0.07 0.20 -0.04 1.89 2.07 2ctnA13 ILE 61 HG12 -0.10 -0.03 -0.19 -0.04 1.49 1.13 2ctnA13 ILE 61 HG13 -0.10 0.05 -0.08 -0.04 1.21 1.04 2ctnA13 ILE 61 HG23 -0.05 -0.05 -0.19 -0.04 0.93 0.61 2ctnA13 ILE 61 HD13 -0.09 0.01 -0.03 -0.04 0.88 0.73 2ctnA13 ASP 62 H -0.04 0.47 0.05 -0.55 8.40 8.34 2ctnA13 ASP 62 HA -0.02 -0.19 0.37 -0.75 4.63 4.03 2ctnA13 ASP 62 HB2 -0.02 0.35 0.14 -0.04 2.71 3.14 2ctnA13 ASP 62 HB3 -0.02 0.09 -0.08 -0.04 2.70 2.65 2ctnA13 GLU 63 H -0.04 0.20 -0.87 -0.55 8.60 7.34 2ctnA13 GLU 63 HA -0.02 0.03 0.47 -0.75 4.29 4.02 2ctnA13 GLU 63 HB2 -0.04 0.29 0.19 -0.04 2.09 2.49 2ctnA13 GLU 63 HB3 -0.06 -0.04 0.02 -0.04 1.99 1.87 2ctnA13 GLU 63 HG2 -0.02 -0.07 0.03 -0.04 2.34 2.23 2ctnA13 GLU 63 HG3 -0.03 0.03 0.07 -0.04 2.34 2.37 2ctnA13 VAL 64 H -0.07 0.39 0.10 -0.55 8.24 8.10 2ctnA13 VAL 64 HA -0.14 0.06 0.52 -0.75 4.13 3.82 2ctnA13 VAL 64 HB -0.16 -0.06 0.02 -0.04 2.12 1.89 2ctnA13 VAL 64 HG13 -0.12 0.09 0.08 -0.04 0.97 0.98 2ctnA13 VAL 64 HG23 -0.08 -0.02 -0.03 -0.04 0.95 0.79 2ctnA13 ASP 65 H -0.04 0.53 -0.51 -0.55 8.40 7.84 2ctnA13 ASP 65 HA -0.01 -0.01 0.70 -0.75 4.63 4.56 2ctnA13 ASP 65 HB2 -0.03 0.18 -0.24 -0.04 2.71 2.58 2ctnA13 ASP 65 HB3 -0.01 -0.03 0.12 -0.04 2.70 2.74 2ctnA13 GLU 66 H 0.02 0.14 0.17 -0.55 8.60 8.38 2ctnA13 GLU 66 HA 0.02 0.23 0.50 -0.75 4.29 4.30 2ctnA13 GLU 66 HB2 0.02 -0.06 0.06 -0.04 2.09 2.07 2ctnA13 GLU 66 HB3 0.02 0.05 0.14 -0.04 1.99 2.17 2ctnA13 GLU 66 HG2 0.06 0.08 -0.10 -0.04 2.34 2.35 2ctnA13 GLU 66 HG3 0.05 -0.07 0.08 -0.04 2.34 2.36 2ctnA13 ASP 67 H 0.00 -0.12 -0.41 -0.55 8.40 7.33 2ctnA13 ASP 67 HA 0.00 0.28 0.81 -0.75 4.63 4.97 2ctnA13 ASP 67 HB2 0.00 0.06 -0.01 -0.04 2.71 2.73 2ctnA13 ASP 67 HB3 0.01 0.04 -0.08 -0.04 2.70 2.62 2ctnA13 GLY 68 H -0.00 0.12 -0.27 -0.55 8.43 7.73 2ctnA13 GLY 68 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 2ctnA13 GLY 68 HA3 -0.00 0.13 0.33 -0.51 4.01 3.96 2ctnA13 SER 69 H -0.01 -0.16 0.03 -0.55 8.46 7.77 2ctnA13 SER 69 HA -0.01 0.31 0.81 -0.75 4.49 4.85 2ctnA13 SER 69 HB2 -0.00 0.02 -0.03 -0.04 3.95 3.89 2ctnA13 SER 69 HB3 -0.00 0.22 -0.30 -0.04 3.93 3.81 2ctnA13 GLY 70 H -0.02 -0.02 0.16 -0.55 8.43 8.00 2ctnA13 GLY 70 HA2 -0.04 0.01 0.35 -0.51 4.01 3.82 2ctnA13 GLY 70 HA3 -0.03 0.27 0.90 -0.51 4.01 4.64 2ctnA13 THR 71 H -0.02 -0.01 0.01 -0.55 8.28 7.72 2ctnA13 THR 71 HA -0.03 0.04 0.74 -0.75 4.39 4.39 2ctnA13 THR 71 HB 0.01 -0.01 -0.09 -0.04 4.32 4.20 2ctnA13 THR 71 HG23 -0.00 0.04 -0.21 -0.04 1.22 1.00 2ctnA13 VAL 72 H -0.01 0.10 -0.25 -0.55 8.24 7.54 2ctnA13 VAL 72 HA 0.01 0.05 0.74 -0.75 4.13 4.18 2ctnA13 VAL 72 HB -0.15 0.40 0.13 -0.04 2.12 2.45 2ctnA13 VAL 72 HG13 -0.16 -0.02 -0.16 -0.04 0.97 0.59 2ctnA13 VAL 72 HG23 -0.12 -0.01 -0.36 -0.04 0.95 0.42 2ctnA13 ASP 73 H 0.10 0.04 0.11 -0.55 8.40 8.10 2ctnA13 ASP 73 HA 0.55 0.25 0.78 -0.75 4.63 5.47 2ctnA13 ASP 73 HB2 0.09 -0.18 0.18 -0.04 2.71 2.77 2ctnA13 ASP 73 HB3 0.19 0.18 0.25 -0.04 2.70 3.28 2ctnA13 PHE 74 H 0.00 0.28 0.18 -0.55 8.34 8.25 2ctnA13 PHE 74 HA -0.62 0.13 0.41 -0.75 4.62 3.78 2ctnA13 PHE 74 HB2 -0.79 0.09 0.12 -0.04 3.15 2.53 2ctnA13 PHE 74 HB3 -0.25 -0.01 0.11 -0.04 3.06 2.87 2ctnA13 PHE 74 HD2 -0.20 -0.01 0.07 -0.04 7.28 7.10 2ctnA13 PHE 74 HE2 -0.07 0.01 0.02 -0.04 7.38 7.30 2ctnA13 PHE 74 HZ -0.05 0.04 0.01 -0.04 7.32 7.28 2ctnA13 ASP 75 H -0.03 -0.09 -0.46 -0.55 8.40 7.26 2ctnA13 ASP 75 HA -0.34 0.25 0.73 -0.75 4.63 4.51 2ctnA13 ASP 75 HB2 -0.13 0.04 0.02 -0.04 2.71 2.60 2ctnA13 ASP 75 HB3 -0.05 -0.09 0.10 -0.04 2.70 2.62 2ctnA13 GLU 76 H 0.01 -0.02 0.03 -0.55 8.60 8.07 2ctnA13 GLU 76 HA -0.01 0.14 0.34 -0.75 4.29 4.01 2ctnA13 GLU 76 HB2 0.03 -0.17 0.18 -0.04 2.09 2.09 2ctnA13 GLU 76 HB3 -0.01 0.17 0.08 -0.04 1.99 2.19 2ctnA13 GLU 76 HG2 0.01 0.10 0.10 -0.04 2.34 2.51 2ctnA13 GLU 76 HG3 0.03 -0.18 0.15 -0.04 2.34 2.30 2ctnA13 PHE 77 H 0.17 0.25 -0.51 -0.55 8.34 7.70 2ctnA13 PHE 77 HA -0.05 0.07 0.31 -0.75 4.62 4.20 2ctnA13 PHE 77 HB2 0.13 0.26 0.01 -0.04 3.15 3.50 2ctnA13 PHE 77 HB3 0.01 -0.05 -0.01 -0.04 3.06 2.98 2ctnA13 PHE 77 HD2 0.17 -0.02 -0.09 -0.04 7.28 7.29 2ctnA13 PHE 77 HE2 0.05 0.01 -0.10 -0.04 7.38 7.31 2ctnA13 PHE 77 HZ 0.06 0.03 -0.11 -0.04 7.32 7.26 2ctnA13 LEU 78 H 0.02 0.23 -0.18 -0.55 8.37 7.89 2ctnA13 LEU 78 HA -0.26 0.04 0.32 -0.75 4.35 3.70 2ctnA13 LEU 78 HB2 -0.16 0.06 0.06 -0.04 1.64 1.56 2ctnA13 LEU 78 HB3 -0.12 -0.02 0.08 -0.04 1.64 1.54 2ctnA13 LEU 78 HG -0.21 0.22 0.14 -0.04 1.64 1.75 2ctnA13 LEU 78 HD13 -0.20 -0.01 0.05 -0.04 0.93 0.73 2ctnA13 LEU 78 HD23 -0.15 -0.04 -0.04 -0.04 0.89 0.62 2ctnA13 VAL 79 H -0.03 0.33 -0.86 -0.55 8.24 7.13 2ctnA13 VAL 79 HA -0.04 0.00 0.58 -0.75 4.13 3.92 2ctnA13 VAL 79 HB -0.03 0.15 0.12 -0.04 2.12 2.31 2ctnA13 VAL 79 HG13 -0.07 -0.01 0.08 -0.04 0.97 0.93 2ctnA13 VAL 79 HG23 0.02 -0.06 -0.12 -0.04 0.95 0.75 2ctnA13 MET 80 H -0.01 0.62 -0.04 -0.55 8.47 8.49 2ctnA13 MET 80 HA -0.10 0.04 0.50 -0.75 4.52 4.21 2ctnA13 MET 80 HB2 -0.03 0.08 0.17 -0.04 2.15 2.33 2ctnA13 MET 80 HB3 0.04 0.03 0.05 -0.04 2.03 2.10 2ctnA13 MET 80 HG2 -0.07 0.01 0.09 -0.04 2.63 2.62 2ctnA13 MET 80 HG3 -0.09 -0.04 -0.04 -0.04 2.56 2.35 2ctnA13 MET 80 HE3 -0.23 -0.02 -0.12 -0.04 2.10 1.69 2ctnA13 MET 81 H -0.09 0.23 -0.48 -0.55 8.47 7.58 2ctnA13 MET 81 HA -0.04 0.20 0.71 -0.75 4.52 4.63 2ctnA13 MET 81 HB2 -0.10 0.02 -0.11 -0.04 2.15 1.92 2ctnA13 MET 81 HB3 -0.09 0.03 -0.03 -0.04 2.03 1.91 2ctnA13 MET 81 HG2 -0.21 0.12 0.02 -0.04 2.63 2.52 2ctnA13 MET 81 HG3 -0.67 -0.04 -0.07 -0.04 2.56 1.74 2ctnA13 MET 81 HE3 -0.00 0.02 -0.15 -0.04 2.10 1.93 2ctnA13 VAL 82 H -0.08 0.16 -0.17 -0.55 8.24 7.60 2ctnA13 VAL 82 HA -0.01 0.09 0.40 -0.75 4.13 3.85 2ctnA13 VAL 82 HB -0.07 0.05 0.22 -0.04 2.12 2.29 2ctnA13 VAL 82 HG13 0.13 0.00 0.03 -0.04 0.97 1.09 2ctnA13 VAL 82 HG23 0.01 0.13 0.10 -0.04 0.95 1.15 2ctnA13 ARG 83 H -0.15 0.22 -0.34 -0.55 8.46 7.64 2ctnA13 ARG 83 HA -0.08 0.13 0.56 -0.75 4.34 4.20 2ctnA13 ARG 83 HB2 -0.25 0.09 0.08 -0.04 1.90 1.78 2ctnA13 ARG 83 HB3 -0.14 0.02 -0.06 -0.04 1.80 1.58 2ctnA13 ARG 83 HG2 -0.16 0.01 0.02 -0.04 1.67 1.50 2ctnA13 ARG 83 HG3 -0.54 -0.07 -0.06 -0.04 1.67 0.96 2ctnA13 ARG 83 HD2 -0.95 -0.05 0.01 -0.04 3.22 2.19 2ctnA13 ARG 83 HD3 -0.29 0.02 -0.05 -0.04 3.22 2.85 2ctnA13 SER 84 H -0.06 0.08 -0.55 -0.55 8.46 7.38 2ctnA13 SER 84 HA -0.02 0.15 0.74 -0.75 4.49 4.60 2ctnA13 SER 84 HB2 -0.04 0.09 0.08 -0.04 3.95 4.03 2ctnA13 SER 84 HB3 -0.02 0.02 0.18 -0.04 3.93 4.07 2ctnA13 MET 85 H -0.01 0.25 -0.69 -0.55 8.47 7.48 2ctnA13 MET 85 HA 0.01 0.12 0.81 -0.75 4.52 4.70 2ctnA13 MET 85 HB2 0.00 0.14 0.08 -0.04 2.15 2.34 2ctnA13 MET 85 HB3 0.02 -0.07 0.19 -0.04 2.03 2.12 2ctnA13 MET 85 HG2 0.03 -0.10 0.04 -0.04 2.63 2.56 2ctnA13 MET 85 HG3 0.01 0.07 -0.10 -0.04 2.56 2.51 2ctnA13 MET 85 HE3 0.05 -0.03 -0.07 -0.04 2.10 2.00 2ctnA13 LYS 86 H 0.00 0.17 -0.43 -0.55 8.42 7.61 2ctnA13 LYS 86 HA 0.01 0.21 0.66 -0.75 4.32 4.45 2ctnA13 LYS 86 HB2 0.01 0.06 0.08 -0.04 1.87 1.96 2ctnA13 LYS 86 HB3 0.00 0.03 -0.04 -0.04 1.79 1.74 2ctnA13 LYS 86 HG2 0.00 -0.07 -0.17 -0.04 1.46 1.19 2ctnA13 LYS 86 HG3 0.00 0.01 -0.12 -0.04 1.46 1.31 2ctnA13 LYS 86 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2ctnA13 LYS 86 HD3 -0.01 -0.00 0.05 -0.04 1.68 1.68 2ctnA13 LYS 86 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 2ctnA13 LYS 86 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2ctnA13 ASP 87 H 0.01 0.08 -0.31 -0.55 8.40 7.63 2ctnA13 ASP 87 HA 0.01 0.08 0.31 -0.75 4.63 4.27 2ctnA13 ASP 87 HB2 0.02 0.01 0.12 -0.04 2.71 2.81 2ctnA13 ASP 87 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 2ctnA13 ASP 88 H 0.01 0.08 -0.04 -0.55 8.40 7.90 2ctnA13 ASP 88 HA 0.01 0.07 0.37 -0.75 4.63 4.32 2ctnA13 ASP 88 HB2 0.02 -0.03 0.11 -0.04 2.71 2.77 2ctnA13 ASP 88 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 2ctnA13 SER 89 H 0.01 0.04 -0.38 -0.55 8.46 7.58 2ctnA13 SER 89 HA 0.01 0.06 0.20 -0.75 4.49 4.00 2ctnA13 SER 89 HB2 0.01 -0.04 0.03 -0.04 3.95 3.92 2ctnA13 SER 89 HB3 0.01 0.07 0.06 -0.04 3.93 4.03