============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 28 1.000 9.333 37.851 12.827 -99.200 -91.000 PHE 50 1.000 19.322 46.442 11.322 -99.200 -91.000 TYR 71 0.840 11.069 48.998 17.520 -99.200 -91.000 HIS 75 0.900 11.334 52.642 17.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2faeA1 SER 1 HA 0.02 -0.07 0.17 -0.75 4.49 3.86 2faeA1 SER 1 HB2 0.03 -0.13 0.06 -0.04 3.95 3.87 2faeA1 SER 1 HB3 0.02 0.01 0.04 -0.04 3.93 3.96 2faeA1 THR 2 H 0.03 0.01 0.11 -0.55 8.28 7.89 2faeA1 THR 2 HA 0.04 0.34 0.89 -0.75 4.39 4.90 2faeA1 THR 2 HB 0.02 -0.03 0.17 -0.04 4.32 4.44 2faeA1 THR 2 HG23 0.02 0.05 -0.04 -0.04 1.22 1.21 2faeA1 ILE 3 H 0.03 0.23 0.17 -0.55 8.25 8.14 2faeA1 ILE 3 HA 0.12 0.15 0.44 -0.75 4.18 4.14 2faeA1 ILE 3 HB -0.01 -0.04 0.14 -0.04 1.89 1.94 2faeA1 ILE 3 HG12 0.04 -0.00 0.07 -0.04 1.49 1.56 2faeA1 ILE 3 HG13 -0.02 0.09 0.01 -0.04 1.21 1.25 2faeA1 ILE 3 HG23 -0.16 0.02 -0.11 -0.04 0.93 0.64 2faeA1 ILE 3 HD13 0.10 0.02 -0.02 -0.04 0.88 0.94 2faeA1 GLU 4 H 0.02 0.10 -0.09 -0.55 8.60 8.09 2faeA1 GLU 4 HA 0.02 0.08 0.38 -0.75 4.29 4.01 2faeA1 GLU 4 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 2faeA1 GLU 4 HB3 0.02 -0.05 0.07 -0.04 1.99 1.99 2faeA1 GLU 4 HG2 0.02 0.03 -0.28 -0.04 2.34 2.07 2faeA1 GLU 4 HG3 0.01 0.01 -0.06 -0.04 2.34 2.27 2faeA1 GLU 5 H 0.04 0.03 -0.35 -0.55 8.60 7.77 2faeA1 GLU 5 HA 0.04 0.07 0.41 -0.75 4.29 4.06 2faeA1 GLU 5 HB2 0.04 0.04 0.13 -0.04 2.09 2.26 2faeA1 GLU 5 HB3 0.04 0.06 -0.01 -0.04 1.99 2.04 2faeA1 GLU 5 HG2 0.02 0.05 0.02 -0.04 2.34 2.40 2faeA1 GLU 5 HG3 0.02 -0.09 0.02 -0.04 2.34 2.26 2faeA1 ARG 6 H 0.10 0.46 -0.14 -0.55 8.46 8.34 2faeA1 ARG 6 HA 0.09 0.05 0.47 -0.75 4.34 4.19 2faeA1 ARG 6 HB2 0.32 0.03 0.12 -0.04 1.90 2.32 2faeA1 ARG 6 HB3 0.18 0.00 0.00 -0.04 1.80 1.94 2faeA1 ARG 6 HG2 0.06 -0.02 -0.04 -0.04 1.67 1.63 2faeA1 ARG 6 HG3 0.09 0.09 -0.02 -0.04 1.67 1.80 2faeA1 ARG 6 HD2 0.08 0.05 -0.16 -0.04 3.22 3.15 2faeA1 ARG 6 HD3 0.18 -0.06 -0.21 -0.04 3.22 3.10 2faeA1 VAL 7 H 0.14 0.75 -0.03 -0.55 8.24 8.56 2faeA1 VAL 7 HA 0.23 0.05 0.46 -0.75 4.13 4.11 2faeA1 VAL 7 HB 0.05 0.05 0.11 -0.04 2.12 2.28 2faeA1 VAL 7 HG13 0.09 -0.02 -0.18 -0.04 0.97 0.82 2faeA1 VAL 7 HG23 -0.08 0.01 -0.01 -0.04 0.95 0.83 2faeA1 LYS 8 H 0.07 0.59 -0.10 -0.55 8.42 8.43 2faeA1 LYS 8 HA 0.07 -0.00 0.43 -0.75 4.32 4.06 2faeA1 LYS 8 HB2 0.04 0.07 0.14 -0.04 1.87 2.08 2faeA1 LYS 8 HB3 0.03 -0.01 0.04 -0.04 1.79 1.80 2faeA1 LYS 8 HG2 0.03 -0.04 0.00 -0.04 1.46 1.42 2faeA1 LYS 8 HG3 0.03 0.06 0.07 -0.04 1.46 1.59 2faeA1 LYS 8 HD2 0.02 -0.08 -0.06 -0.04 1.69 1.53 2faeA1 LYS 8 HD3 0.01 0.16 0.05 -0.04 1.68 1.86 2faeA1 LYS 8 HE2 -0.00 0.02 -0.16 -0.04 2.99 2.80 2faeA1 LYS 8 HE3 0.01 -0.12 -0.06 -0.04 2.99 2.77 2faeA1 LYS 9 H 0.06 0.45 -0.30 -0.55 8.42 8.08 2faeA1 LYS 9 HA 0.04 -0.01 0.45 -0.75 4.32 4.05 2faeA1 LYS 9 HB2 0.04 0.08 0.16 -0.04 1.87 2.10 2faeA1 LYS 9 HB3 0.05 0.13 0.17 -0.04 1.79 2.09 2faeA1 LYS 9 HG2 0.02 -0.03 -0.14 -0.04 1.46 1.27 2faeA1 LYS 9 HG3 0.02 -0.05 0.05 -0.04 1.46 1.44 2faeA1 LYS 9 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 2faeA1 LYS 9 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2faeA1 LYS 9 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 2faeA1 LYS 9 HE3 0.03 0.04 -0.01 -0.04 2.99 3.00 2faeA1 ILE 10 H 0.08 0.48 -0.11 -0.55 8.25 8.15 2faeA1 ILE 10 HA 0.03 0.01 0.44 -0.75 4.18 3.92 2faeA1 ILE 10 HB 0.11 0.11 0.15 -0.04 1.89 2.22 2faeA1 ILE 10 HG12 0.01 -0.04 0.03 -0.04 1.49 1.46 2faeA1 ILE 10 HG13 0.05 0.08 0.09 -0.04 1.21 1.39 2faeA1 ILE 10 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.77 2faeA1 ILE 10 HD13 0.02 0.00 -0.02 -0.04 0.88 0.84 2faeA1 ILE 11 H 0.09 0.51 -0.17 -0.55 8.25 8.14 2faeA1 ILE 11 HA 0.08 0.00 0.43 -0.75 4.18 3.94 2faeA1 ILE 11 HB 0.11 0.10 0.12 -0.04 1.89 2.18 2faeA1 ILE 11 HG12 0.22 -0.04 -0.02 -0.04 1.49 1.61 2faeA1 ILE 11 HG13 0.14 0.14 0.03 -0.04 1.21 1.48 2faeA1 ILE 11 HG23 0.19 -0.02 -0.17 -0.04 0.93 0.89 2faeA1 ILE 11 HD13 0.28 -0.03 -0.10 -0.04 0.88 0.99 2faeA1 GLY 12 H 0.05 0.53 -0.19 -0.55 8.43 8.28 2faeA1 GLY 12 HA2 0.04 -0.02 0.36 -0.51 4.01 3.88 2faeA1 GLY 12 HA3 0.03 0.06 0.29 -0.51 4.01 3.88 2faeA1 GLU 13 H 0.03 0.50 -0.12 -0.55 8.60 8.47 2faeA1 GLU 13 HA 0.02 0.01 0.43 -0.75 4.29 3.99 2faeA1 GLU 13 HB2 0.02 0.05 0.13 -0.04 2.09 2.24 2faeA1 GLU 13 HB3 0.02 0.06 0.19 -0.04 1.99 2.21 2faeA1 GLU 13 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 2faeA1 GLU 13 HG3 0.01 0.01 -0.14 -0.04 2.34 2.18 2faeA1 GLN 14 H 0.03 0.65 -0.06 -0.55 8.47 8.54 2faeA1 GLN 14 HA 0.01 -0.00 0.35 -0.75 4.36 3.96 2faeA1 GLN 14 HB2 0.02 0.08 0.19 -0.04 2.15 2.40 2faeA1 GLN 14 HB3 -0.00 -0.09 -0.03 -0.04 2.02 1.85 2faeA1 GLN 14 HG2 0.01 0.11 0.11 -0.04 2.40 2.59 2faeA1 GLN 14 HG3 -0.00 -0.07 0.01 -0.04 2.39 2.29 2faeA1 GLN 14 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 2faeA1 GLN 14 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 2faeA1 LEU 15 H 0.04 0.60 -0.12 -0.55 8.37 8.34 2faeA1 LEU 15 HA 0.02 0.06 0.58 -0.75 4.35 4.26 2faeA1 LEU 15 HB2 0.05 0.04 0.02 -0.04 1.64 1.72 2faeA1 LEU 15 HB3 0.05 0.05 0.06 -0.04 1.64 1.76 2faeA1 LEU 15 HG 0.07 0.07 0.04 -0.04 1.64 1.78 2faeA1 LEU 15 HD13 0.17 -0.01 -0.07 -0.04 0.93 0.98 2faeA1 LEU 15 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.73 2faeA1 GLY 16 H 0.02 0.35 -0.43 -0.55 8.43 7.82 2faeA1 GLY 16 HA2 0.01 0.01 0.30 -0.51 4.01 3.83 2faeA1 GLY 16 HA3 0.01 -0.01 0.44 -0.51 4.01 3.94 2faeA1 VAL 17 H 0.03 0.31 -0.02 -0.55 8.24 8.01 2faeA1 VAL 17 HA 0.02 0.18 0.98 -0.75 4.13 4.55 2faeA1 VAL 17 HB 0.02 -0.05 -0.02 -0.04 2.12 2.02 2faeA1 VAL 17 HG13 0.03 0.04 -0.20 -0.04 0.97 0.80 2faeA1 VAL 17 HG23 0.03 -0.02 -0.18 -0.04 0.95 0.75 2faeA1 LYS 18 H 0.01 0.14 0.12 -0.55 8.42 8.13 2faeA1 LYS 18 HA 0.01 0.12 0.48 -0.75 4.32 4.17 2faeA1 LYS 18 HB2 0.01 -0.06 0.07 -0.04 1.87 1.85 2faeA1 LYS 18 HB3 0.01 0.10 0.09 -0.04 1.79 1.95 2faeA1 LYS 18 HG2 0.01 0.03 0.11 -0.04 1.46 1.57 2faeA1 LYS 18 HG3 0.01 -0.14 -0.08 -0.04 1.46 1.21 2faeA1 LYS 18 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 2faeA1 LYS 18 HD3 0.01 0.07 0.04 -0.04 1.68 1.75 2faeA1 LYS 18 HE2 0.00 0.04 0.01 -0.04 2.99 3.01 2faeA1 LYS 18 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2faeA1 GLN 19 H 0.01 0.18 0.16 -0.55 8.47 8.27 2faeA1 GLN 19 HA 0.02 0.14 0.37 -0.75 4.36 4.13 2faeA1 GLN 19 HB2 0.01 -0.04 0.14 -0.04 2.15 2.22 2faeA1 GLN 19 HB3 0.01 0.03 -0.07 -0.04 2.02 1.95 2faeA1 GLN 19 HG2 0.02 0.03 0.08 -0.04 2.40 2.49 2faeA1 GLN 19 HG3 0.02 0.01 0.02 -0.04 2.39 2.40 2faeA1 GLN 19 HE21 0.03 -0.03 -0.19 -0.04 6.97 6.74 2faeA1 GLN 19 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.62 2faeA1 GLU 20 H 0.01 0.09 -0.19 -0.55 8.60 7.96 2faeA1 GLU 20 HA 0.00 0.08 0.33 -0.75 4.29 3.95 2faeA1 GLU 20 HB2 0.00 0.03 0.05 -0.04 2.09 2.13 2faeA1 GLU 20 HB3 0.00 -0.00 0.06 -0.04 1.99 2.01 2faeA1 GLU 20 HG2 0.00 0.03 -0.16 -0.04 2.34 2.17 2faeA1 GLU 20 HG3 0.00 0.04 -0.08 -0.04 2.34 2.26 2faeA1 GLU 21 H 0.00 0.42 -0.56 -0.55 8.60 7.92 2faeA1 GLU 21 HA -0.01 0.08 0.58 -0.75 4.29 4.19 2faeA1 GLU 21 HB2 0.00 -0.11 0.03 -0.04 2.09 1.98 2faeA1 GLU 21 HB3 0.00 0.11 -0.07 -0.04 1.99 1.99 2faeA1 GLU 21 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.35 2faeA1 GLU 21 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 2faeA1 VAL 22 H 0.00 0.43 -0.20 -0.55 8.24 7.91 2faeA1 VAL 22 HA -0.02 0.09 0.57 -0.75 4.13 4.02 2faeA1 VAL 22 HB 0.01 0.04 0.20 -0.04 2.12 2.33 2faeA1 VAL 22 HG13 0.02 -0.01 -0.00 -0.04 0.97 0.94 2faeA1 VAL 22 HG23 0.02 0.03 -0.14 -0.04 0.95 0.83 2faeA1 THR 23 H -0.03 0.37 -0.11 -0.55 8.28 7.96 2faeA1 THR 23 HA -0.02 0.15 0.46 -0.75 4.39 4.23 2faeA1 THR 23 HB -0.03 -0.15 0.13 -0.04 4.32 4.24 2faeA1 THR 23 HG23 -0.02 0.06 -0.05 -0.04 1.22 1.17 2faeA1 ASN 24 H -0.03 0.16 0.16 -0.55 8.53 8.28 2faeA1 ASN 24 HA -0.04 0.12 0.43 -0.75 4.76 4.51 2faeA1 ASN 24 HB2 -0.02 0.01 0.11 -0.04 2.88 2.95 2faeA1 ASN 24 HB3 -0.02 -0.02 0.05 -0.04 2.79 2.76 2faeA1 ASN 24 HD21 -0.00 0.02 -0.01 -0.04 7.03 6.99 2faeA1 ASN 24 HD22 -0.01 -0.03 0.00 -0.04 7.74 7.66 2faeA1 ASN 25 H -0.04 0.09 -0.05 -0.55 8.53 7.97 2faeA1 ASN 25 HA -0.05 0.11 0.54 -0.75 4.76 4.60 2faeA1 ASN 25 HB2 -0.04 0.01 0.03 -0.04 2.88 2.85 2faeA1 ASN 25 HB3 -0.03 0.04 0.06 -0.04 2.79 2.82 2faeA1 ASN 25 HD21 -0.02 0.04 0.01 -0.04 7.03 7.02 2faeA1 ASN 25 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2faeA1 ALA 26 H -0.09 0.10 -0.49 -0.55 8.40 7.38 2faeA1 ALA 26 HA -0.08 -0.00 0.27 -0.75 4.34 3.77 2faeA1 ALA 26 HB3 -0.10 0.06 0.02 -0.04 1.41 1.34 2faeA1 SER 27 H -0.09 0.06 0.21 -0.55 8.46 8.10 2faeA1 SER 27 HA -0.19 0.33 0.84 -0.75 4.49 4.71 2faeA1 SER 27 HB2 -0.02 -0.00 0.13 -0.04 3.95 4.02 2faeA1 SER 27 HB3 -0.05 0.10 0.13 -0.04 3.93 4.06 2faeA1 PHE 28 H -0.13 0.63 0.26 -0.55 8.34 8.55 2faeA1 PHE 28 HA -0.00 0.09 0.29 -0.75 4.62 4.24 2faeA1 PHE 28 HB2 -0.01 0.02 0.10 -0.04 3.15 3.22 2faeA1 PHE 28 HB3 -0.01 0.00 -0.06 -0.04 3.06 2.96 2faeA1 PHE 28 HD2 -0.01 0.05 -0.09 -0.04 7.28 7.20 2faeA1 PHE 28 HE2 -0.00 0.03 -0.22 -0.04 7.38 7.15 2faeA1 PHE 28 HZ -0.00 -0.04 -0.13 -0.04 7.32 7.10 2faeA1 VAL 29 H 0.12 0.10 -0.09 -0.55 8.24 7.82 2faeA1 VAL 29 HA 0.07 0.20 0.53 -0.75 4.13 4.18 2faeA1 VAL 29 HB 0.05 -0.12 0.16 -0.04 2.12 2.16 2faeA1 VAL 29 HG13 0.03 0.05 -0.11 -0.04 0.97 0.89 2faeA1 VAL 29 HG23 0.06 0.04 -0.01 -0.04 0.95 1.00 2faeA1 GLU 30 H 0.02 0.05 0.02 -0.55 8.60 8.15 2faeA1 GLU 30 HA 0.01 0.12 0.26 -0.75 4.29 3.93 2faeA1 GLU 30 HB2 0.01 0.02 0.11 -0.04 2.09 2.18 2faeA1 GLU 30 HB3 -0.00 -0.09 0.15 -0.04 1.99 2.00 2faeA1 GLU 30 HG2 -0.01 0.02 -0.29 -0.04 2.34 2.02 2faeA1 GLU 30 HG3 0.00 0.04 -0.02 -0.04 2.34 2.33 2faeA1 ASP 31 H -0.02 0.03 -0.09 -0.55 8.40 7.77 2faeA1 ASP 31 HA -0.01 0.15 0.58 -0.75 4.63 4.60 2faeA1 ASP 31 HB2 -0.06 0.05 0.15 -0.04 2.71 2.81 2faeA1 ASP 31 HB3 -0.03 0.06 0.05 -0.04 2.70 2.73 2faeA1 LEU 32 H 0.00 0.31 -0.18 -0.55 8.37 7.96 2faeA1 LEU 32 HA 0.01 0.19 0.84 -0.75 4.35 4.63 2faeA1 LEU 32 HB2 0.08 0.12 0.09 -0.04 1.64 1.90 2faeA1 LEU 32 HB3 0.06 -0.02 0.06 -0.04 1.64 1.69 2faeA1 LEU 32 HG -0.07 -0.00 -0.25 -0.04 1.64 1.28 2faeA1 LEU 32 HD13 -0.02 -0.03 -0.16 -0.04 0.93 0.68 2faeA1 LEU 32 HD23 -0.02 0.02 -0.22 -0.04 0.89 0.63 2faeA1 GLY 33 H 0.03 0.26 -0.32 -0.55 8.43 7.85 2faeA1 GLY 33 HA2 0.02 0.08 0.29 -0.51 4.01 3.89 2faeA1 GLY 33 HA3 0.02 0.01 0.34 -0.51 4.01 3.87 2faeA1 ALA 34 H 0.07 0.48 0.01 -0.55 8.40 8.41 2faeA1 ALA 34 HA 0.03 0.05 0.40 -0.75 4.34 4.07 2faeA1 ALA 34 HB3 0.07 -0.04 -0.13 -0.04 1.41 1.27 2faeA1 ASP 35 H 0.01 0.07 0.18 -0.55 8.40 8.12 2faeA1 ASP 35 HA 0.01 0.32 0.93 -0.75 4.63 5.13 2faeA1 ASP 35 HB2 0.00 -0.15 0.24 -0.04 2.71 2.76 2faeA1 ASP 35 HB3 0.01 0.19 0.10 -0.04 2.70 2.96 2faeA1 SER 36 H -0.00 0.20 0.15 -0.55 8.46 8.26 2faeA1 SER 36 HA -0.01 0.12 0.38 -0.75 4.49 4.22 2faeA1 SER 36 HB2 -0.01 -0.04 0.17 -0.04 3.95 4.03 2faeA1 SER 36 HB3 -0.01 0.04 0.03 -0.04 3.93 3.95 2faeA1 LEU 37 H -0.01 0.11 -0.08 -0.55 8.37 7.85 2faeA1 LEU 37 HA -0.02 0.09 0.43 -0.75 4.35 4.11 2faeA1 LEU 37 HB2 -0.01 0.03 0.09 -0.04 1.64 1.71 2faeA1 LEU 37 HB3 -0.01 0.01 0.05 -0.04 1.64 1.64 2faeA1 LEU 37 HG -0.01 0.01 -0.22 -0.04 1.64 1.37 2faeA1 LEU 37 HD13 -0.01 -0.00 0.06 -0.04 0.93 0.93 2faeA1 LEU 37 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.85 2faeA1 ASP 38 H -0.01 0.05 -0.34 -0.55 8.40 7.55 2faeA1 ASP 38 HA -0.02 0.08 0.34 -0.75 4.63 4.28 2faeA1 ASP 38 HB2 -0.01 0.10 0.05 -0.04 2.71 2.82 2faeA1 ASP 38 HB3 -0.01 0.06 -0.06 -0.04 2.70 2.65 2faeA1 THR 39 H -0.03 0.45 -0.34 -0.55 8.28 7.81 2faeA1 THR 39 HA -0.11 0.03 0.31 -0.75 4.39 3.86 2faeA1 THR 39 HB -0.07 -0.02 -0.01 -0.04 4.32 4.18 2faeA1 THR 39 HG23 -0.03 0.09 -0.05 -0.04 1.22 1.20 2faeA1 VAL 40 H -0.04 0.29 -0.16 -0.55 8.24 7.78 2faeA1 VAL 40 HA -0.05 0.01 0.35 -0.75 4.13 3.68 2faeA1 VAL 40 HB -0.03 0.12 0.18 -0.04 2.12 2.35 2faeA1 VAL 40 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 2faeA1 VAL 40 HG23 -0.03 0.02 0.06 -0.04 0.95 0.95 2faeA1 GLU 41 H -0.04 0.56 -0.01 -0.55 8.60 8.57 2faeA1 GLU 41 HA -0.03 0.02 0.48 -0.75 4.29 4.01 2faeA1 GLU 41 HB2 -0.02 0.06 0.07 -0.04 2.09 2.16 2faeA1 GLU 41 HB3 -0.02 0.00 0.02 -0.04 1.99 1.95 2faeA1 GLU 41 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 2faeA1 GLU 41 HG3 -0.02 0.06 0.06 -0.04 2.34 2.40 2faeA1 LEU 42 H -0.07 0.67 -0.21 -0.55 8.37 8.22 2faeA1 LEU 42 HA -0.05 0.04 0.49 -0.75 4.35 4.08 2faeA1 LEU 42 HB2 -0.09 0.02 0.06 -0.04 1.64 1.59 2faeA1 LEU 42 HB3 -0.18 0.12 0.11 -0.04 1.64 1.66 2faeA1 LEU 42 HG -0.19 -0.03 -0.21 -0.04 1.64 1.16 2faeA1 LEU 42 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 2faeA1 LEU 42 HD23 -0.36 -0.00 -0.06 -0.04 0.89 0.42 2faeA1 VAL 43 H -0.10 0.53 -0.09 -0.55 8.24 8.03 2faeA1 VAL 43 HA -0.11 0.01 0.38 -0.75 4.13 3.66 2faeA1 VAL 43 HB -0.08 0.12 0.18 -0.04 2.12 2.30 2faeA1 VAL 43 HG13 -0.09 -0.03 -0.11 -0.04 0.97 0.69 2faeA1 VAL 43 HG23 -0.14 0.07 0.03 -0.04 0.95 0.87 2faeA1 MET 44 H -0.05 0.52 -0.10 -0.55 8.47 8.30 2faeA1 MET 44 HA -0.02 0.02 0.43 -0.75 4.52 4.19 2faeA1 MET 44 HB2 -0.02 0.08 0.12 -0.04 2.15 2.29 2faeA1 MET 44 HB3 -0.02 -0.02 0.04 -0.04 2.03 1.99 2faeA1 MET 44 HG2 -0.02 -0.04 0.03 -0.04 2.63 2.55 2faeA1 MET 44 HG3 -0.03 0.13 0.10 -0.04 2.56 2.71 2faeA1 MET 44 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.04 2faeA1 ALA 45 H -0.02 0.46 -0.29 -0.55 8.40 8.00 2faeA1 ALA 45 HA -0.01 0.03 0.48 -0.75 4.34 4.09 2faeA1 ALA 45 HB3 -0.00 0.03 0.12 -0.04 1.41 1.52 2faeA1 LEU 46 H 0.01 0.49 -0.15 -0.55 8.37 8.18 2faeA1 LEU 46 HA 0.17 0.04 0.53 -0.75 4.35 4.34 2faeA1 LEU 46 HB2 0.04 0.12 0.11 -0.04 1.64 1.87 2faeA1 LEU 46 HB3 0.18 -0.06 -0.02 -0.04 1.64 1.71 2faeA1 LEU 46 HG 0.05 0.06 -0.00 -0.04 1.64 1.72 2faeA1 LEU 46 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 2faeA1 LEU 46 HD23 0.23 -0.01 -0.01 -0.04 0.89 1.07 2faeA1 GLU 47 H 0.03 0.51 -0.08 -0.55 8.60 8.51 2faeA1 GLU 47 HA 0.09 -0.02 0.37 -0.75 4.29 3.97 2faeA1 GLU 47 HB2 0.00 0.04 0.17 -0.04 2.09 2.27 2faeA1 GLU 47 HB3 0.02 0.17 0.12 -0.04 1.99 2.26 2faeA1 GLU 47 HG2 -0.00 -0.12 -0.07 -0.04 2.34 2.11 2faeA1 GLU 47 HG3 -0.03 0.17 0.04 -0.04 2.34 2.48 2faeA1 GLU 48 H 0.01 0.41 -0.32 -0.55 8.60 8.16 2faeA1 GLU 48 HA -0.00 0.05 0.47 -0.75 4.29 4.06 2faeA1 GLU 48 HB2 -0.01 0.02 0.12 -0.04 2.09 2.17 2faeA1 GLU 48 HB3 -0.02 0.10 0.14 -0.04 1.99 2.17 2faeA1 GLU 48 HG2 -0.04 0.01 -0.24 -0.04 2.34 2.04 2faeA1 GLU 48 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.28 2faeA1 GLU 49 H -0.05 0.39 -0.09 -0.55 8.60 8.30 2faeA1 GLU 49 HA -0.21 0.03 0.41 -0.75 4.29 3.77 2faeA1 GLU 49 HB2 -0.21 0.04 0.16 -0.04 2.09 2.04 2faeA1 GLU 49 HB3 -0.43 0.01 0.15 -0.04 1.99 1.68 2faeA1 GLU 49 HG2 -0.63 -0.05 -0.04 -0.04 2.34 1.58 2faeA1 GLU 49 HG3 -1.39 0.00 -0.19 -0.04 2.34 0.72 2faeA1 PHE 50 H 0.08 0.51 -0.24 -0.55 8.34 8.13 2faeA1 PHE 50 HA 0.03 0.18 0.78 -0.75 4.62 4.85 2faeA1 PHE 50 HB2 0.05 0.09 0.03 -0.04 3.15 3.28 2faeA1 PHE 50 HB3 0.05 -0.05 0.11 -0.04 3.06 3.13 2faeA1 PHE 50 HD2 0.03 0.11 0.01 -0.04 7.28 7.38 2faeA1 PHE 50 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.28 2faeA1 PHE 50 HZ 0.03 -0.09 -0.12 -0.04 7.32 7.10 2faeA1 ASP 51 H 0.03 0.25 -0.59 -0.55 8.40 7.54 2faeA1 ASP 51 HA 0.04 0.05 0.35 -0.75 4.63 4.31 2faeA1 ASP 51 HB2 0.02 0.05 -0.03 -0.04 2.71 2.70 2faeA1 ASP 51 HB3 0.05 0.00 -0.14 -0.04 2.70 2.58 2faeA1 THR 52 H 0.09 0.53 0.08 -0.55 8.28 8.43 2faeA1 THR 52 HA 0.08 0.14 0.73 -0.75 4.39 4.58 2faeA1 THR 52 HB 0.14 0.18 -0.26 -0.04 4.32 4.34 2faeA1 THR 52 HG23 0.17 -0.04 -0.26 -0.04 1.22 1.04 2faeA1 GLU 53 H 0.08 0.27 0.08 -0.55 8.60 8.49 2faeA1 GLU 53 HA 0.01 0.14 0.83 -0.75 4.29 4.52 2faeA1 GLU 53 HB2 0.03 -0.01 0.07 -0.04 2.09 2.15 2faeA1 GLU 53 HB3 0.01 -0.02 -0.08 -0.04 1.99 1.86 2faeA1 GLU 53 HG2 0.03 0.04 -0.45 -0.04 2.34 1.92 2faeA1 GLU 53 HG3 0.02 -0.02 -0.09 -0.04 2.34 2.20 2faeA1 ILE 54 H -0.05 0.16 0.03 -0.55 8.25 7.84 2faeA1 ILE 54 HA -0.04 0.28 0.94 -0.75 4.18 4.61 2faeA1 ILE 54 HB -0.45 0.03 -0.08 -0.04 1.89 1.35 2faeA1 ILE 54 HG12 -0.27 0.06 -0.19 -0.04 1.49 1.05 2faeA1 ILE 54 HG13 -0.46 0.04 0.02 -0.04 1.21 0.77 2faeA1 ILE 54 HG23 -0.21 -0.01 -0.06 -0.04 0.93 0.61 2faeA1 ILE 54 HD13 -0.96 -0.00 -0.16 -0.04 0.88 -0.28 2faeA1 PRO 55 HA -0.03 0.08 0.52 -0.51 4.44 4.50 2faeA1 PRO 55 HB2 -0.02 -0.12 0.10 -0.04 2.28 2.20 2faeA1 PRO 55 HB3 -0.01 0.05 0.10 -0.04 2.02 2.13 2faeA1 PRO 55 HG2 0.03 0.08 0.08 -0.04 2.03 2.17 2faeA1 PRO 55 HG3 0.01 0.10 0.04 -0.04 2.03 2.14 2faeA1 PRO 55 HD2 -0.01 0.08 0.19 -0.04 3.68 3.89 2faeA1 PRO 55 HD3 0.02 0.32 0.21 -0.04 3.65 4.17 2faeA1 ASP 56 H -0.03 0.21 0.20 -0.55 8.40 8.22 2faeA1 ASP 56 HA -0.06 0.11 0.37 -0.75 4.63 4.29 2faeA1 ASP 56 HB2 -0.03 -0.02 0.14 -0.04 2.71 2.77 2faeA1 ASP 56 HB3 -0.03 0.04 0.03 -0.04 2.70 2.70 2faeA1 GLU 57 H -0.02 0.10 -0.21 -0.55 8.60 7.91 2faeA1 GLU 57 HA -0.02 0.11 0.32 -0.75 4.29 3.94 2faeA1 GLU 57 HB2 -0.01 0.06 0.04 -0.04 2.09 2.14 2faeA1 GLU 57 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 2faeA1 GLU 57 HG2 -0.01 -0.09 -0.01 -0.04 2.34 2.20 2faeA1 GLU 57 HG3 -0.01 0.05 -0.17 -0.04 2.34 2.17 2faeA1 GLU 58 H -0.04 0.28 -0.40 -0.55 8.60 7.89 2faeA1 GLU 58 HA -0.02 0.14 0.67 -0.75 4.29 4.33 2faeA1 GLU 58 HB2 -0.08 0.11 0.06 -0.04 2.09 2.13 2faeA1 GLU 58 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 2faeA1 GLU 58 HG2 0.02 0.03 -0.06 -0.04 2.34 2.28 2faeA1 GLU 58 HG3 -0.00 -0.13 -0.03 -0.04 2.34 2.13 2faeA1 ALA 59 H -0.10 0.45 -0.08 -0.55 8.40 8.12 2faeA1 ALA 59 HA -0.18 0.05 0.40 -0.75 4.34 3.86 2faeA1 ALA 59 HB3 -0.14 0.02 0.00 -0.04 1.41 1.25 2faeA1 GLU 60 H -0.06 0.47 -0.22 -0.55 8.60 8.26 2faeA1 GLU 60 HA -0.04 0.02 0.33 -0.75 4.29 3.85 2faeA1 GLU 60 HB2 -0.03 0.06 0.08 -0.04 2.09 2.16 2faeA1 GLU 60 HB3 -0.02 0.11 -0.01 -0.04 1.99 2.03 2faeA1 GLU 60 HG2 -0.01 0.00 -0.05 -0.04 2.34 2.24 2faeA1 GLU 60 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.26 2faeA1 LYS 61 H -0.03 0.27 -0.84 -0.55 8.42 7.27 2faeA1 LYS 61 HA 0.01 0.13 0.72 -0.75 4.32 4.43 2faeA1 LYS 61 HB2 0.00 0.00 -0.01 -0.04 1.87 1.82 2faeA1 LYS 61 HB3 0.00 0.14 0.05 -0.04 1.79 1.94 2faeA1 LYS 61 HG2 0.02 -0.05 0.15 -0.04 1.46 1.54 2faeA1 LYS 61 HG3 0.02 -0.03 0.10 -0.04 1.46 1.50 2faeA1 LYS 61 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2faeA1 LYS 61 HD3 0.02 0.03 0.02 -0.04 1.68 1.70 2faeA1 LYS 61 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 2faeA1 LYS 61 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 2faeA1 ILE 62 H -0.01 0.53 -0.25 -0.55 8.25 7.97 2faeA1 ILE 62 HA 0.06 0.01 0.67 -0.75 4.18 4.17 2faeA1 ILE 62 HB -0.03 0.13 0.20 -0.04 1.89 2.16 2faeA1 ILE 62 HG12 -0.07 0.22 0.04 -0.04 1.49 1.63 2faeA1 ILE 62 HG13 -0.15 -0.05 -0.03 -0.04 1.21 0.94 2faeA1 ILE 62 HG23 0.14 -0.04 -0.25 -0.04 0.93 0.75 2faeA1 ILE 62 HD13 0.07 0.01 -0.09 -0.04 0.88 0.83 2faeA1 THR 63 H 0.08 0.22 0.06 -0.55 8.28 8.09 2faeA1 THR 63 HA 0.21 0.18 0.48 -0.75 4.39 4.51 2faeA1 THR 63 HB 0.04 -0.10 0.08 -0.04 4.32 4.30 2faeA1 THR 63 HG23 0.04 0.08 -0.09 -0.04 1.22 1.21 2faeA1 THR 64 H 0.05 0.06 0.01 -0.55 8.28 7.85 2faeA1 THR 64 HA -0.40 0.33 1.07 -0.75 4.39 4.64 2faeA1 THR 64 HB -0.14 0.15 -0.04 -0.04 4.32 4.25 2faeA1 THR 64 HG23 -0.06 -0.01 -0.18 -0.04 1.22 0.93 2faeA1 VAL 65 H -0.40 0.58 0.12 -0.55 8.24 7.99 2faeA1 VAL 65 HA -0.09 0.06 0.39 -0.75 4.13 3.73 2faeA1 VAL 65 HB -0.12 0.04 0.22 -0.04 2.12 2.22 2faeA1 VAL 65 HG13 0.00 -0.01 -0.16 -0.04 0.97 0.76 2faeA1 VAL 65 HG23 -0.23 0.06 -0.03 -0.04 0.95 0.71 2faeA1 GLN 66 H -0.07 0.54 0.03 -0.55 8.47 8.42 2faeA1 GLN 66 HA 0.00 0.01 0.29 -0.75 4.36 3.91 2faeA1 GLN 66 HB2 -0.02 0.03 0.09 -0.04 2.15 2.21 2faeA1 GLN 66 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 2faeA1 GLN 66 HG2 -0.01 0.03 -0.04 -0.04 2.40 2.34 2faeA1 GLN 66 HG3 0.00 0.00 -0.12 -0.04 2.39 2.23 2faeA1 GLN 66 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.92 2faeA1 GLN 66 HE22 0.00 0.00 0.01 -0.04 7.69 7.67 2faeA1 ALA 67 H 0.01 0.10 -0.38 -0.55 8.40 7.58 2faeA1 ALA 67 HA 0.06 0.07 0.45 -0.75 4.34 4.16 2faeA1 ALA 67 HB3 0.07 0.03 0.07 -0.04 1.41 1.55 2faeA1 ALA 68 H 0.14 0.43 -0.24 -0.55 8.40 8.18 2faeA1 ALA 68 HA 0.09 0.05 0.46 -0.75 4.34 4.19 2faeA1 ALA 68 HB3 0.21 0.05 0.07 -0.04 1.41 1.70 2faeA1 ILE 69 H 0.05 0.49 -0.05 -0.55 8.25 8.19 2faeA1 ILE 69 HA -0.04 0.02 0.36 -0.75 4.18 3.76 2faeA1 ILE 69 HB 0.01 0.10 0.14 -0.04 1.89 2.10 2faeA1 ILE 69 HG12 0.00 -0.03 -0.04 -0.04 1.49 1.37 2faeA1 ILE 69 HG13 0.03 0.16 -0.00 -0.04 1.21 1.36 2faeA1 ILE 69 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 2faeA1 ILE 69 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 2faeA1 ASP 70 H 0.04 0.67 -0.10 -0.55 8.40 8.46 2faeA1 ASP 70 HA 0.01 -0.01 0.39 -0.75 4.63 4.27 2faeA1 ASP 70 HB2 0.06 0.09 0.15 -0.04 2.71 2.97 2faeA1 ASP 70 HB3 0.04 -0.01 -0.02 -0.04 2.70 2.66 2faeA1 TYR 71 H 0.17 0.44 -0.30 -0.55 8.29 8.05 2faeA1 TYR 71 HA 0.12 0.03 0.41 -0.75 4.56 4.37 2faeA1 TYR 71 HB2 0.00 0.04 0.11 -0.04 3.06 3.17 2faeA1 TYR 71 HB3 -0.02 0.08 0.13 -0.04 2.98 3.13 2faeA1 TYR 71 HD2 -0.06 0.02 -0.22 -0.04 7.15 6.85 2faeA1 TYR 71 HE2 -0.27 -0.01 -0.11 -0.04 6.85 6.42 2faeA1 ILE 72 H 0.09 0.49 -0.11 -0.55 8.25 8.17 2faeA1 ILE 72 HA 0.05 0.01 0.40 -0.75 4.18 3.89 2faeA1 ILE 72 HB -0.23 0.05 0.16 -0.04 1.89 1.83 2faeA1 ILE 72 HG12 -0.08 -0.01 -0.03 -0.04 1.49 1.34 2faeA1 ILE 72 HG13 0.03 0.08 0.05 -0.04 1.21 1.33 2faeA1 ILE 72 HG23 -0.70 -0.01 -0.07 -0.04 0.93 0.11 2faeA1 ILE 72 HD13 -0.39 -0.03 -0.06 -0.04 0.88 0.35 2faeA1 ASN 73 H -0.05 0.62 -0.08 -0.55 8.53 8.47 2faeA1 ASN 73 HA -0.05 0.00 0.40 -0.75 4.76 4.36 2faeA1 ASN 73 HB2 -0.03 0.09 0.10 -0.04 2.88 3.00 2faeA1 ASN 73 HB3 -0.04 -0.02 0.03 -0.04 2.79 2.72 2faeA1 ASN 73 HD21 -0.02 -0.15 -0.05 -0.04 7.03 6.76 2faeA1 ASN 73 HD22 -0.02 0.01 -0.07 -0.04 7.74 7.62 2faeA1 GLY 74 H -0.06 0.29 -0.48 -0.55 8.43 7.63 2faeA1 GLY 74 HA2 -0.16 0.04 0.57 -0.51 4.01 3.94 2faeA1 GLY 74 HA3 -0.23 -0.04 0.32 -0.51 4.01 3.56 2faeA1 HIS 75 H -0.04 0.27 -0.05 -0.55 8.41 8.04 2faeA1 HIS 75 HA -0.12 0.23 1.09 -0.75 4.63 5.07 2faeA1 HIS 75 HB2 -0.22 0.00 -0.00 -0.04 3.26 3.00 2faeA1 HIS 75 HB3 -0.08 -0.07 0.04 -0.04 3.20 3.06 2faeA1 HIS 75 HD2 -0.09 -0.02 -0.00 -0.04 6.97 6.81 2faeA1 HIS 75 HE1 -0.48 -0.06 -0.03 -0.04 7.75 7.14 2faeA1 GLN 76 H 0.01 0.54 0.15 -0.55 8.47 8.63 2faeA1 GLN 76 HA 0.09 0.07 0.43 -0.75 4.36 4.21 2faeA1 GLN 76 HB2 0.07 -0.06 0.13 -0.04 2.15 2.25 2faeA1 GLN 76 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 2faeA1 GLN 76 HG2 0.10 -0.08 -0.29 -0.04 2.40 2.09 2faeA1 GLN 76 HG3 0.18 0.21 0.07 -0.04 2.39 2.81 2faeA1 GLN 76 HE21 0.29 -0.04 -0.03 -0.04 6.97 7.15 2faeA1 GLN 76 HE22 0.21 0.08 -0.01 -0.04 7.69 7.94 2faeA1 ALA 77 H 0.07 0.19 0.13 -0.55 8.40 8.23 2faeA1 ALA 77 HA 0.02 0.20 0.67 -0.75 4.34 4.48 2faeA1 ALA 77 HB3 0.02 0.03 0.01 -0.04 1.41 1.43