============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 14 0.840 -5.968 -15.055 -1.741 -99.200 -91.000 TYR 17 0.840 0.911 -8.961 2.225 -99.200 -91.000 PHE 72 1.000 8.927 -5.064 2.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fmcA15 ALA 1 HA 0.01 -0.05 0.17 -0.75 4.34 3.72 2fmcA15 ALA 1 HB3 0.00 -0.03 -0.21 -0.04 1.41 1.14 2fmcA15 THR 2 H 0.01 0.43 0.18 -0.55 8.28 8.35 2fmcA15 THR 2 HA 0.01 0.10 0.60 -0.75 4.39 4.34 2fmcA15 THR 2 HB 0.01 -0.06 0.17 -0.04 4.32 4.41 2fmcA15 THR 2 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.09 2fmcA15 THR 3 H 0.00 0.21 0.18 -0.55 8.28 8.12 2fmcA15 THR 3 HA 0.00 0.26 0.90 -0.75 4.39 4.80 2fmcA15 THR 3 HB 0.00 -0.06 0.11 -0.04 4.32 4.33 2fmcA15 THR 3 HG23 0.00 0.01 -0.15 -0.04 1.22 1.03 2fmcA15 ILE 4 H 0.00 0.48 0.20 -0.55 8.25 8.37 2fmcA15 ILE 4 HA 0.01 0.03 0.46 -0.75 4.18 3.93 2fmcA15 ILE 4 HB -0.00 0.03 -0.08 -0.04 1.89 1.80 2fmcA15 ILE 4 HG12 0.01 0.01 -0.09 -0.04 1.49 1.39 2fmcA15 ILE 4 HG13 0.01 -0.00 -0.21 -0.04 1.21 0.96 2fmcA15 ILE 4 HG23 0.00 0.03 -0.16 -0.04 0.93 0.77 2fmcA15 ILE 4 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.70 2fmcA15 GLY 5 H 0.01 0.14 0.20 -0.55 8.43 8.24 2fmcA15 GLY 5 HA2 0.00 0.17 0.79 -0.51 4.01 4.46 2fmcA15 GLY 5 HA3 0.00 0.05 0.35 -0.51 4.01 3.90 2fmcA15 PRO 6 HA 0.01 0.15 0.43 -0.51 4.44 4.52 2fmcA15 PRO 6 HB2 0.01 0.07 0.02 -0.04 2.28 2.33 2fmcA15 PRO 6 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 2fmcA15 PRO 6 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 2fmcA15 PRO 6 HG3 0.00 0.08 0.09 -0.04 2.03 2.17 2fmcA15 PRO 6 HD2 0.00 0.12 0.22 -0.04 3.68 3.98 2fmcA15 PRO 6 HD3 0.00 0.17 0.21 -0.04 3.65 3.99 2fmcA15 ASN 7 H 0.01 0.11 -0.25 -0.55 8.53 7.85 2fmcA15 ASN 7 HA 0.01 0.22 0.55 -0.75 4.76 4.79 2fmcA15 ASN 7 HB2 0.01 -0.03 0.04 -0.04 2.88 2.85 2fmcA15 ASN 7 HB3 0.01 0.04 0.11 -0.04 2.79 2.91 2fmcA15 ASN 7 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.94 2fmcA15 ASN 7 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 2fmcA15 THR 8 H 0.01 0.29 -0.55 -0.55 8.28 7.48 2fmcA15 THR 8 HA 0.01 0.16 0.72 -0.75 4.39 4.53 2fmcA15 THR 8 HB 0.02 0.11 0.04 -0.04 4.32 4.45 2fmcA15 THR 8 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 2fmcA15 CYS 9 H 0.02 0.23 -0.23 -0.55 8.50 7.97 2fmcA15 CYS 9 HA 0.02 0.12 0.72 -0.75 4.58 4.69 2fmcA15 CYS 9 HB2 0.05 -0.01 -0.18 -0.04 2.97 2.78 2fmcA15 CYS 9 HB3 0.05 0.09 0.16 -0.04 2.97 3.23 2fmcA15 SER 10 H 0.01 0.19 -0.07 -0.55 8.46 8.05 2fmcA15 SER 10 HA 0.03 0.26 0.75 -0.75 4.49 4.77 2fmcA15 SER 10 HB2 0.01 -0.02 0.11 -0.04 3.95 4.01 2fmcA15 SER 10 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 2fmcA15 ILE 11 H 0.06 0.17 -0.42 -0.55 8.25 7.52 2fmcA15 ILE 11 HA 0.06 0.22 0.85 -0.75 4.18 4.56 2fmcA15 ILE 11 HB 0.24 0.03 -0.18 -0.04 1.89 1.94 2fmcA15 ILE 11 HG12 -0.05 0.01 -0.21 -0.04 1.49 1.20 2fmcA15 ILE 11 HG13 -0.00 -0.03 -0.10 -0.04 1.21 1.03 2fmcA15 ILE 11 HG23 -0.02 -0.01 0.01 -0.04 0.93 0.86 2fmcA15 ILE 11 HD13 -0.34 0.02 -0.11 -0.04 0.88 0.41 2fmcA15 ASP 12 H 0.18 0.14 0.08 -0.55 8.40 8.25 2fmcA15 ASP 12 HA 0.06 0.06 0.34 -0.75 4.63 4.33 2fmcA15 ASP 12 HB2 0.06 0.02 0.10 -0.04 2.71 2.85 2fmcA15 ASP 12 HB3 0.09 -0.00 0.15 -0.04 2.70 2.90 2fmcA15 ASP 13 H 0.03 0.22 0.24 -0.55 8.40 8.35 2fmcA15 ASP 13 HA -0.01 0.04 0.28 -0.75 4.63 4.19 2fmcA15 ASP 13 HB2 -0.05 -0.07 -0.31 -0.04 2.71 2.24 2fmcA15 ASP 13 HB3 -0.14 0.05 0.11 -0.04 2.70 2.67 2fmcA15 TYR 14 H 0.15 0.24 -0.59 -0.55 8.29 7.54 2fmcA15 TYR 14 HA 0.04 0.12 0.58 -0.75 4.56 4.54 2fmcA15 TYR 14 HB2 0.02 -0.07 -0.26 -0.04 3.06 2.72 2fmcA15 TYR 14 HB3 0.03 -0.03 -0.30 -0.04 2.98 2.64 2fmcA15 TYR 14 HD2 0.01 -0.12 -0.46 -0.04 7.15 6.54 2fmcA15 TYR 14 HE2 -0.01 0.08 -0.08 -0.04 6.85 6.81 2fmcA15 LYS 15 H 0.18 0.36 0.05 -0.55 8.42 8.46 2fmcA15 LYS 15 HA 0.10 0.19 0.73 -0.75 4.32 4.58 2fmcA15 LYS 15 HB2 0.38 0.06 0.20 -0.04 1.87 2.46 2fmcA15 LYS 15 HB3 0.04 0.02 0.08 -0.04 1.79 1.88 2fmcA15 LYS 15 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 2fmcA15 LYS 15 HG3 0.07 0.01 -0.06 -0.04 1.46 1.44 2fmcA15 LYS 15 HD2 0.17 -0.01 0.11 -0.04 1.69 1.93 2fmcA15 LYS 15 HD3 0.03 -0.04 0.04 -0.04 1.68 1.68 2fmcA15 LYS 15 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2fmcA15 LYS 15 HE3 0.03 -0.07 0.14 -0.04 2.99 3.05 2fmcA15 PRO 16 HA 0.14 0.28 0.67 -0.51 4.44 5.02 2fmcA15 PRO 16 HB2 0.01 -0.07 0.05 -0.04 2.28 2.24 2fmcA15 PRO 16 HB3 0.05 0.06 0.02 -0.04 2.02 2.11 2fmcA15 PRO 16 HG2 0.01 0.09 0.09 -0.04 2.03 2.18 2fmcA15 PRO 16 HG3 0.05 0.05 0.05 -0.04 2.03 2.14 2fmcA15 PRO 16 HD2 -0.00 0.05 0.24 -0.04 3.68 3.93 2fmcA15 PRO 16 HD3 0.06 0.26 0.33 -0.04 3.65 4.26 2fmcA15 TYR 17 H 0.21 0.88 0.44 -0.55 8.29 9.27 2fmcA15 TYR 17 HA 0.03 0.22 0.96 -0.75 4.56 5.01 2fmcA15 TYR 17 HB2 0.03 -0.02 -0.07 -0.04 3.06 2.96 2fmcA15 TYR 17 HB3 0.04 -0.02 -0.24 -0.04 2.98 2.71 2fmcA15 TYR 17 HD2 0.04 0.06 -0.49 -0.04 7.15 6.72 2fmcA15 TYR 17 HE2 -0.01 0.16 -0.07 -0.04 6.85 6.89 2fmcA15 CYS 18 H 0.07 0.62 0.20 -0.55 8.50 8.84 2fmcA15 CYS 18 HA 0.07 0.28 0.93 -0.75 4.58 5.10 2fmcA15 CYS 18 HB2 0.05 -0.05 0.07 -0.04 2.97 2.99 2fmcA15 CYS 18 HB3 0.03 -0.01 -0.07 -0.04 2.97 2.88 2fmcA15 CYS 19 H 0.07 0.94 0.26 -0.55 8.50 9.22 2fmcA15 CYS 19 HA 0.08 0.14 0.91 -0.75 4.58 4.97 2fmcA15 CYS 19 HB2 0.05 0.07 0.04 -0.04 2.97 3.09 2fmcA15 CYS 19 HB3 0.05 0.01 -0.14 -0.04 2.97 2.84 2fmcA15 GLN 20 H 0.04 0.26 0.14 -0.55 8.47 8.37 2fmcA15 GLN 20 HA 0.02 0.08 0.92 -0.75 4.36 4.63 2fmcA15 GLN 20 HB2 0.02 -0.01 0.06 -0.04 2.15 2.17 2fmcA15 GLN 20 HB3 0.01 0.01 0.18 -0.04 2.02 2.18 2fmcA15 GLN 20 HG2 0.01 0.02 0.03 -0.04 2.40 2.42 2fmcA15 GLN 20 HG3 0.01 0.05 -0.01 -0.04 2.39 2.39 2fmcA15 GLN 20 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 2fmcA15 GLN 20 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.62 2fmcA15 SER 21 H 0.01 0.27 0.18 -0.55 8.46 8.38 2fmcA15 SER 21 HA 0.01 0.14 0.86 -0.75 4.49 4.74 2fmcA15 SER 21 HB2 0.01 0.03 -0.07 -0.04 3.95 3.88 2fmcA15 SER 21 HB3 0.01 0.04 0.04 -0.04 3.93 3.98 2fmcA15 MET 22 H 0.00 0.14 0.15 -0.55 8.47 8.22 2fmcA15 MET 22 HA 0.00 0.20 0.81 -0.75 4.52 4.78 2fmcA15 MET 22 HB2 0.00 -0.00 0.07 -0.04 2.15 2.18 2fmcA15 MET 22 HB3 0.00 0.03 0.03 -0.04 2.03 2.05 2fmcA15 MET 22 HG2 0.00 0.04 0.02 -0.04 2.63 2.66 2fmcA15 MET 22 HG3 0.00 -0.05 -0.15 -0.04 2.56 2.33 2fmcA15 MET 22 HE3 -0.00 0.02 -0.01 -0.04 2.10 2.07 2fmcA15 SER 23 H 0.00 0.16 0.06 -0.55 8.46 8.13 2fmcA15 SER 23 HA 0.00 0.23 0.85 -0.75 4.49 4.82 2fmcA15 SER 23 HB2 0.00 0.01 0.26 -0.04 3.95 4.17 2fmcA15 SER 23 HB3 0.00 0.04 0.09 -0.04 3.93 4.01 2fmcA15 GLY 24 H 0.00 0.16 -0.37 -0.55 8.43 7.68 2fmcA15 GLY 24 HA2 0.00 0.17 0.69 -0.51 4.01 4.36 2fmcA15 GLY 24 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 2fmcA15 PRO 25 HA 0.00 0.03 0.55 -0.51 4.44 4.51 2fmcA15 PRO 25 HB2 0.00 0.02 0.07 -0.04 2.28 2.33 2fmcA15 PRO 25 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2fmcA15 PRO 25 HG2 0.00 0.05 0.10 -0.04 2.03 2.14 2fmcA15 PRO 25 HG3 0.00 0.06 0.07 -0.04 2.03 2.13 2fmcA15 PRO 25 HD2 0.00 0.11 0.19 -0.04 3.68 3.94 2fmcA15 PRO 25 HD3 0.00 0.11 0.22 -0.04 3.65 3.94 2fmcA15 ALA 26 H 0.00 0.08 0.25 -0.55 8.40 8.18 2fmcA15 ALA 26 HA 0.00 0.24 0.91 -0.75 4.34 4.74 2fmcA15 ALA 26 HB3 0.00 0.04 0.01 -0.04 1.41 1.42 2fmcA15 GLY 27 H 0.00 -0.06 0.13 -0.55 8.43 7.95 2fmcA15 GLY 27 HA2 0.00 0.28 0.83 -0.51 4.01 4.61 2fmcA15 GLY 27 HA3 0.00 0.02 0.35 -0.51 4.01 3.87 2fmcA15 SER 28 H 0.00 0.07 -0.47 -0.55 8.46 7.51 2fmcA15 SER 28 HA 0.00 0.15 0.45 -0.75 4.49 4.34 2fmcA15 SER 28 HB2 0.00 -0.02 -0.05 -0.04 3.95 3.84 2fmcA15 SER 28 HB3 0.00 0.03 -0.02 -0.04 3.93 3.91 2fmcA15 PRO 29 HA 0.00 0.10 0.62 -0.51 4.44 4.65 2fmcA15 PRO 29 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 2fmcA15 PRO 29 HB3 0.00 0.06 0.03 -0.04 2.02 2.07 2fmcA15 PRO 29 HG2 0.00 -0.00 0.16 -0.04 2.03 2.14 2fmcA15 PRO 29 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 2fmcA15 PRO 29 HD2 0.00 0.04 0.14 -0.04 3.68 3.82 2fmcA15 PRO 29 HD3 0.00 0.38 0.41 -0.04 3.65 4.40 2fmcA15 GLY 30 H 0.00 0.14 0.06 -0.55 8.43 8.09 2fmcA15 GLY 30 HA2 0.00 0.25 0.92 -0.51 4.01 4.67 2fmcA15 GLY 30 HA3 0.00 0.02 0.19 -0.51 4.01 3.71 2fmcA15 LEU 31 H 0.00 0.06 0.12 -0.55 8.37 8.01 2fmcA15 LEU 31 HA 0.00 0.16 0.81 -0.75 4.35 4.57 2fmcA15 LEU 31 HB2 0.00 0.03 0.16 -0.04 1.64 1.80 2fmcA15 LEU 31 HB3 0.00 -0.04 0.10 -0.04 1.64 1.65 2fmcA15 LEU 31 HG 0.00 0.05 -0.04 -0.04 1.64 1.61 2fmcA15 LEU 31 HD13 0.00 0.02 -0.01 -0.04 0.93 0.89 2fmcA15 LEU 31 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.76 2fmcA15 LEU 32 H 0.00 0.29 0.16 -0.55 8.37 8.27 2fmcA15 LEU 32 HA 0.00 0.19 0.52 -0.75 4.35 4.31 2fmcA15 LEU 32 HB2 0.00 0.01 -0.01 -0.04 1.64 1.60 2fmcA15 LEU 32 HB3 0.00 0.04 0.10 -0.04 1.64 1.74 2fmcA15 LEU 32 HG 0.00 0.02 0.06 -0.04 1.64 1.68 2fmcA15 LEU 32 HD13 0.00 0.00 0.00 -0.04 0.93 0.90 2fmcA15 LEU 32 HD23 0.00 -0.00 -0.18 -0.04 0.89 0.67 2fmcA15 ASN 33 H 0.00 -0.04 -0.31 -0.55 8.53 7.63 2fmcA15 ASN 33 HA 0.00 0.23 0.79 -0.75 4.76 5.03 2fmcA15 ASN 33 HB2 0.00 -0.03 0.03 -0.04 2.88 2.84 2fmcA15 ASN 33 HB3 0.00 -0.02 -0.01 -0.04 2.79 2.72 2fmcA15 ASN 33 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 2fmcA15 ASN 33 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 2fmcA15 LEU 34 H 0.00 0.17 -0.44 -0.55 8.37 7.55 2fmcA15 LEU 34 HA 0.00 0.14 0.76 -0.75 4.35 4.50 2fmcA15 LEU 34 HB2 0.00 -0.08 0.08 -0.04 1.64 1.60 2fmcA15 LEU 34 HB3 0.00 0.14 -0.04 -0.04 1.64 1.70 2fmcA15 LEU 34 HG 0.00 -0.04 0.03 -0.04 1.64 1.59 2fmcA15 LEU 34 HD13 0.00 -0.04 0.08 -0.04 0.93 0.93 2fmcA15 LEU 34 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 2fmcA15 ILE 35 H 0.00 0.08 0.12 -0.55 8.25 7.90 2fmcA15 ILE 35 HA 0.00 0.22 0.80 -0.75 4.18 4.44 2fmcA15 ILE 35 HB 0.00 0.11 0.04 -0.04 1.89 2.01 2fmcA15 ILE 35 HG12 0.00 -0.01 0.00 -0.04 1.49 1.44 2fmcA15 ILE 35 HG13 0.00 -0.11 0.10 -0.04 1.21 1.15 2fmcA15 ILE 35 HG23 0.00 0.00 -0.09 -0.04 0.93 0.80 2fmcA15 ILE 35 HD13 0.00 0.01 -0.13 -0.04 0.88 0.72 2fmcA15 PRO 36 HA 0.00 0.00 0.52 -0.51 4.44 4.45 2fmcA15 PRO 36 HB2 0.00 0.11 0.03 -0.04 2.28 2.38 2fmcA15 PRO 36 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 2fmcA15 PRO 36 HG2 0.00 0.01 0.13 -0.04 2.03 2.14 2fmcA15 PRO 36 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 2fmcA15 PRO 36 HD2 0.00 0.06 0.23 -0.04 3.68 3.92 2fmcA15 PRO 36 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 2fmcA15 VAL 37 H 0.00 0.08 0.19 -0.55 8.24 7.96 2fmcA15 VAL 37 HA 0.00 0.07 0.45 -0.75 4.13 3.90 2fmcA15 VAL 37 HB 0.00 0.16 0.08 -0.04 2.12 2.32 2fmcA15 VAL 37 HG13 0.00 -0.02 0.11 -0.04 0.97 1.02 2fmcA15 VAL 37 HG23 0.00 0.02 0.12 -0.04 0.95 1.06 2fmcA15 ASP 38 H 0.00 0.06 0.12 -0.55 8.40 8.03 2fmcA15 ASP 38 HA 0.00 0.13 0.41 -0.75 4.63 4.42 2fmcA15 ASP 38 HB2 0.01 0.01 0.09 -0.04 2.71 2.78 2fmcA15 ASP 38 HB3 0.01 0.07 -0.08 -0.04 2.70 2.65 2fmcA15 LEU 39 H 0.00 0.04 0.12 -0.55 8.37 7.99 2fmcA15 LEU 39 HA 0.00 0.21 0.73 -0.75 4.35 4.55 2fmcA15 LEU 39 HB2 0.00 -0.07 0.16 -0.04 1.64 1.69 2fmcA15 LEU 39 HB3 0.00 0.02 -0.02 -0.04 1.64 1.60 2fmcA15 LEU 39 HG 0.00 0.07 -0.02 -0.04 1.64 1.66 2fmcA15 LEU 39 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 2fmcA15 LEU 39 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 2fmcA15 SER 40 H 0.00 -0.04 -0.04 -0.55 8.46 7.84 2fmcA15 SER 40 HA 0.01 0.14 0.38 -0.75 4.49 4.27 2fmcA15 SER 40 HB2 -0.00 0.08 -0.01 -0.04 3.95 3.98 2fmcA15 SER 40 HB3 0.00 0.18 0.12 -0.04 3.93 4.19 2fmcA15 ALA 41 H -0.00 0.18 0.06 -0.55 8.40 8.10 2fmcA15 ALA 41 HA -0.00 0.05 0.41 -0.75 4.34 4.05 2fmcA15 ALA 41 HB3 0.00 0.03 -0.05 -0.04 1.41 1.35 2fmcA15 SER 42 H 0.01 0.68 -0.22 -0.55 8.46 8.39 2fmcA15 SER 42 HA 0.01 0.29 0.87 -0.75 4.49 4.91 2fmcA15 SER 42 HB2 0.05 -0.04 -0.10 -0.04 3.95 3.82 2fmcA15 SER 42 HB3 0.03 0.00 0.05 -0.04 3.93 3.98 2fmcA15 LEU 43 H 0.03 0.53 0.23 -0.55 8.37 8.61 2fmcA15 LEU 43 HA 0.05 0.12 0.41 -0.75 4.35 4.18 2fmcA15 LEU 43 HB2 -0.01 -0.03 -0.32 -0.04 1.64 1.23 2fmcA15 LEU 43 HB3 0.01 -0.07 -0.14 -0.04 1.64 1.40 2fmcA15 LEU 43 HG -0.01 0.01 -0.12 -0.04 1.64 1.48 2fmcA15 LEU 43 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 2fmcA15 LEU 43 HD23 0.02 0.04 0.14 -0.04 0.89 1.06 2fmcA15 GLY 44 H 0.10 0.22 0.03 -0.55 8.43 8.23 2fmcA15 GLY 44 HA2 0.56 0.15 0.89 -0.51 4.01 5.10 2fmcA15 GLY 44 HA3 0.15 0.04 0.35 -0.51 4.01 4.04 2fmcA15 CYS 45 H 0.43 0.32 0.10 -0.55 8.50 8.79 2fmcA15 CYS 45 HA 0.23 0.19 0.75 -0.75 4.58 5.00 2fmcA15 CYS 45 HB2 0.34 -0.04 -0.20 -0.04 2.97 3.02 2fmcA15 CYS 45 HB3 0.25 0.15 -0.18 -0.04 2.97 3.16 2fmcA15 VAL 46 H 0.18 0.35 0.23 -0.55 8.24 8.45 2fmcA15 VAL 46 HA 0.09 0.15 1.04 -0.75 4.13 4.66 2fmcA15 VAL 46 HB 0.02 0.14 0.01 -0.04 2.12 2.25 2fmcA15 VAL 46 HG13 0.20 -0.03 0.07 -0.04 0.97 1.18 2fmcA15 VAL 46 HG23 0.10 0.02 0.03 -0.04 0.95 1.06 2fmcA15 VAL 47 H -0.24 0.07 0.19 -0.55 8.24 7.71 2fmcA15 VAL 47 HA -0.79 0.29 0.66 -0.75 4.13 3.53 2fmcA15 VAL 47 HB -0.21 -0.06 0.12 -0.04 2.12 1.93 2fmcA15 VAL 47 HG13 -0.17 0.03 -0.15 -0.04 0.97 0.64 2fmcA15 VAL 47 HG23 -0.59 0.01 0.04 -0.04 0.95 0.37 2fmcA15 GLY 48 H -0.17 0.88 0.12 -0.55 8.43 8.72 2fmcA15 GLY 48 HA2 -0.04 0.03 0.39 -0.51 4.01 3.88 2fmcA15 GLY 48 HA3 -0.03 -0.02 0.19 -0.51 4.01 3.65 2fmcA15 VAL 49 H -0.04 0.31 0.22 -0.55 8.24 8.17 2fmcA15 VAL 49 HA -0.03 0.00 0.42 -0.75 4.13 3.77 2fmcA15 VAL 49 HB -0.02 0.03 -0.10 -0.04 2.12 2.00 2fmcA15 VAL 49 HG13 -0.02 0.00 0.01 -0.04 0.97 0.92 2fmcA15 VAL 49 HG23 -0.02 0.03 0.11 -0.04 0.95 1.04 2fmcA15 ILE 50 H -0.02 0.09 0.17 -0.55 8.25 7.95 2fmcA15 ILE 50 HA -0.01 0.36 0.39 -0.75 4.18 4.18 2fmcA15 ILE 50 HB -0.01 -0.04 0.18 -0.04 1.89 1.98 2fmcA15 ILE 50 HG12 -0.00 -0.12 -0.14 -0.04 1.49 1.18 2fmcA15 ILE 50 HG13 -0.00 0.12 -0.15 -0.04 1.21 1.14 2fmcA15 ILE 50 HG23 -0.00 0.01 0.03 -0.04 0.93 0.92 2fmcA15 ILE 50 HD13 -0.01 0.00 0.04 -0.04 0.88 0.87 2fmcA15 GLY 51 H -0.00 0.53 0.36 -0.55 8.43 8.78 2fmcA15 GLY 51 HA2 -0.00 -0.04 0.35 -0.51 4.01 3.81 2fmcA15 GLY 51 HA3 -0.00 0.16 0.89 -0.51 4.01 4.55 2fmcA15 SER 52 H -0.00 0.50 0.17 -0.55 8.46 8.58 2fmcA15 SER 52 HA -0.00 0.17 0.88 -0.75 4.49 4.78 2fmcA15 SER 52 HB2 -0.00 -0.04 -0.03 -0.04 3.95 3.83 2fmcA15 SER 52 HB3 -0.00 -0.04 0.09 -0.04 3.93 3.94 2fmcA15 GLN 53 H 0.00 0.18 0.14 -0.55 8.47 8.24 2fmcA15 GLN 53 HA 0.00 0.35 1.02 -0.75 4.36 4.98 2fmcA15 GLN 53 HB2 0.00 -0.05 0.03 -0.04 2.15 2.10 2fmcA15 GLN 53 HB3 0.00 0.04 -0.28 -0.04 2.02 1.73 2fmcA15 GLN 53 HG2 0.00 0.02 -0.27 -0.04 2.40 2.12 2fmcA15 GLN 53 HG3 0.00 -0.03 -0.30 -0.04 2.39 2.02 2fmcA15 GLN 53 HE21 0.00 -0.01 -0.11 -0.04 6.97 6.80 2fmcA15 GLN 53 HE22 0.00 -0.01 -0.07 -0.04 7.69 7.57 2fmcA15 CYS 54 H 0.01 0.72 0.22 -0.55 8.50 8.90 2fmcA15 CYS 54 HA 0.01 0.15 0.94 -0.75 4.58 4.92 2fmcA15 CYS 54 HB2 0.02 0.05 0.10 -0.04 2.97 3.09 2fmcA15 CYS 54 HB3 0.02 -0.03 -0.07 -0.04 2.97 2.85 2fmcA15 GLY 55 H 0.01 0.20 0.05 -0.55 8.43 8.14 2fmcA15 GLY 55 HA2 0.01 0.14 0.65 -0.51 4.01 4.29 2fmcA15 GLY 55 HA3 0.01 0.04 0.38 -0.51 4.01 3.93 2fmcA15 ALA 56 H 0.01 0.47 -0.38 -0.55 8.40 7.96 2fmcA15 ALA 56 HA 0.01 0.13 0.55 -0.75 4.34 4.27 2fmcA15 ALA 56 HB3 0.02 -0.00 -0.29 -0.04 1.41 1.10 2fmcA15 SER 57 H 0.02 0.36 0.24 -0.55 8.46 8.54 2fmcA15 SER 57 HA 0.02 0.10 0.72 -0.75 4.49 4.58 2fmcA15 SER 57 HB2 0.02 -0.03 0.04 -0.04 3.95 3.95 2fmcA15 SER 57 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 2fmcA15 VAL 58 H 0.02 0.18 0.24 -0.55 8.24 8.13 2fmcA15 VAL 58 HA 0.05 0.33 1.12 -0.75 4.13 4.88 2fmcA15 VAL 58 HB 0.02 -0.01 0.17 -0.04 2.12 2.27 2fmcA15 VAL 58 HG13 0.04 0.00 -0.15 -0.04 0.97 0.81 2fmcA15 VAL 58 HG23 0.02 0.00 -0.10 -0.04 0.95 0.84 2fmcA15 LYS 59 H 0.09 0.63 0.40 -0.55 8.42 8.98 2fmcA15 LYS 59 HA 0.02 0.26 0.97 -0.75 4.32 4.81 2fmcA15 LYS 59 HB2 0.00 0.14 0.04 -0.04 1.87 2.01 2fmcA15 LYS 59 HB3 0.02 -0.02 -0.17 -0.04 1.79 1.58 2fmcA15 LYS 59 HG2 0.06 0.03 -0.11 -0.04 1.46 1.41 2fmcA15 LYS 59 HG3 0.08 -0.06 -0.23 -0.04 1.46 1.21 2fmcA15 LYS 59 HD2 -0.01 -0.06 -0.22 -0.04 1.69 1.36 2fmcA15 LYS 59 HD3 -0.03 -0.01 -0.25 -0.04 1.68 1.36 2fmcA15 LYS 59 HE2 0.00 0.03 -0.19 -0.04 2.99 2.79 2fmcA15 LYS 59 HE3 0.01 -0.01 -0.17 -0.04 2.99 2.78 2fmcA15 CYS 60 H -0.01 0.72 0.33 -0.55 8.50 9.00 2fmcA15 CYS 60 HA 0.16 0.27 0.90 -0.75 4.58 5.16 2fmcA15 CYS 60 HB2 -0.14 -0.03 0.04 -0.04 2.97 2.80 2fmcA15 CYS 60 HB3 0.07 -0.05 -0.21 -0.04 2.97 2.73 2fmcA15 CYS 61 H 0.26 0.94 0.23 -0.55 8.50 9.38 2fmcA15 CYS 61 HA 0.14 0.27 1.16 -0.75 4.58 5.40 2fmcA15 CYS 61 HB2 -0.73 0.06 -0.00 -0.04 2.97 2.26 2fmcA15 CYS 61 HB3 -0.31 -0.11 -0.21 -0.04 2.97 2.31 2fmcA15 LYS 62 H 0.18 0.89 0.28 -0.55 8.42 9.22 2fmcA15 LYS 62 HA -0.11 0.19 0.99 -0.75 4.32 4.64 2fmcA15 LYS 62 HB2 -0.98 0.07 0.06 -0.04 1.87 0.99 2fmcA15 LYS 62 HB3 -0.30 -0.03 0.27 -0.04 1.79 1.69 2fmcA15 LYS 62 HG2 -0.26 -0.02 0.01 -0.04 1.46 1.15 2fmcA15 LYS 62 HG3 -0.15 -0.11 -0.13 -0.04 1.46 1.03 2fmcA15 LYS 62 HD2 -0.16 0.03 0.09 -0.04 1.69 1.61 2fmcA15 LYS 62 HD3 -0.32 0.14 0.02 -0.04 1.68 1.48 2fmcA15 LYS 62 HE2 -0.12 -0.02 -0.02 -0.04 2.99 2.79 2fmcA15 LYS 62 HE3 -0.10 -0.08 -0.07 -0.04 2.99 2.69 2fmcA15 ASP 63 H -0.00 0.46 -0.01 -0.55 8.40 8.30 2fmcA15 ASP 63 HA -0.05 0.11 0.76 -0.75 4.63 4.70 2fmcA15 ASP 63 HB2 -0.14 0.02 -0.17 -0.04 2.71 2.39 2fmcA15 ASP 63 HB3 -0.03 0.09 0.00 -0.04 2.70 2.72 2fmcA15 ASP 64 H -0.03 0.15 0.01 -0.55 8.40 7.98 2fmcA15 ASP 64 HA -0.01 0.29 0.85 -0.75 4.63 5.01 2fmcA15 ASP 64 HB2 -0.03 -0.03 0.06 -0.04 2.71 2.67 2fmcA15 ASP 64 HB3 -0.02 0.01 0.18 -0.04 2.70 2.83 2fmcA15 VAL 65 H -0.01 0.14 -0.31 -0.55 8.24 7.51 2fmcA15 VAL 65 HA -0.02 0.03 0.62 -0.75 4.13 4.00 2fmcA15 VAL 65 HB -0.04 -0.03 0.10 -0.04 2.12 2.11 2fmcA15 VAL 65 HG13 -0.03 0.04 -0.02 -0.04 0.97 0.92 2fmcA15 VAL 65 HG23 -0.05 0.03 -0.08 -0.04 0.95 0.81 2fmcA15 THR 66 H -0.02 0.10 0.20 -0.55 8.28 8.01 2fmcA15 THR 66 HA -0.01 0.14 0.53 -0.75 4.39 4.29 2fmcA15 THR 66 HB -0.01 0.03 -0.05 -0.04 4.32 4.25 2fmcA15 THR 66 HG23 -0.01 0.04 0.00 -0.04 1.22 1.21 2fmcA15 ASN 67 H -0.01 0.20 0.11 -0.55 8.53 8.28 2fmcA15 ASN 67 HA -0.02 0.05 0.75 -0.75 4.76 4.79 2fmcA15 ASN 67 HB2 -0.02 0.08 0.07 -0.04 2.88 2.97 2fmcA15 ASN 67 HB3 -0.01 0.03 0.21 -0.04 2.79 2.97 2fmcA15 ASN 67 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 2fmcA15 ASN 67 HD22 -0.00 0.02 -0.07 -0.04 7.74 7.65 2fmcA15 THR 68 H -0.01 0.25 0.14 -0.55 8.28 8.11 2fmcA15 THR 68 HA -0.00 0.23 0.85 -0.75 4.39 4.72 2fmcA15 THR 68 HB -0.00 0.03 -0.04 -0.04 4.32 4.26 2fmcA15 THR 68 HG23 -0.00 0.01 0.05 -0.04 1.22 1.24 2fmcA15 GLY 69 H -0.00 -0.04 0.05 -0.55 8.43 7.89 2fmcA15 GLY 69 HA2 0.01 0.13 0.33 -0.51 4.01 3.97 2fmcA15 GLY 69 HA3 0.01 0.08 0.40 -0.51 4.01 3.99 2fmcA15 ASN 70 H 0.00 0.19 -0.03 -0.55 8.53 8.14 2fmcA15 ASN 70 HA 0.01 0.19 0.89 -0.75 4.76 5.09 2fmcA15 ASN 70 HB2 -0.02 -0.16 0.12 -0.04 2.88 2.77 2fmcA15 ASN 70 HB3 -0.03 0.05 -0.01 -0.04 2.79 2.76 2fmcA15 ASN 70 HD21 -0.07 0.01 -0.15 -0.04 7.03 6.78 2fmcA15 ASN 70 HD22 -0.11 -0.02 -0.01 -0.04 7.74 7.56 2fmcA15 SER 71 H 0.07 0.24 0.11 -0.55 8.46 8.33 2fmcA15 SER 71 HA 0.05 0.14 0.68 -0.75 4.49 4.61 2fmcA15 SER 71 HB2 0.11 0.01 -0.01 -0.04 3.95 4.02 2fmcA15 SER 71 HB3 0.05 0.03 0.08 -0.04 3.93 4.05 2fmcA15 PHE 72 H 0.20 0.09 0.09 -0.55 8.34 8.17 2fmcA15 PHE 72 HA 0.00 0.21 0.74 -0.75 4.62 4.82 2fmcA15 PHE 72 HB2 0.01 0.05 0.02 -0.04 3.15 3.19 2fmcA15 PHE 72 HB3 0.01 -0.04 -0.08 -0.04 3.06 2.92 2fmcA15 PHE 72 HD2 0.03 -0.03 -0.16 -0.04 7.28 7.07 2fmcA15 PHE 72 HE2 0.04 -0.05 -0.08 -0.04 7.38 7.24 2fmcA15 PHE 72 HZ 0.03 -0.01 0.04 -0.04 7.32 7.34 2fmcA15 LEU 73 H -0.11 0.13 0.11 -0.55 8.37 7.95 2fmcA15 LEU 73 HA -0.26 0.08 0.49 -0.75 4.35 3.91 2fmcA15 LEU 73 HB2 -0.10 -0.12 0.27 -0.04 1.64 1.65 2fmcA15 LEU 73 HB3 0.03 0.03 0.03 -0.04 1.64 1.69 2fmcA15 LEU 73 HG -0.08 0.03 -0.07 -0.04 1.64 1.48 2fmcA15 LEU 73 HD13 -0.08 -0.01 0.04 -0.04 0.93 0.84 2fmcA15 LEU 73 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 2fmcA15 ILE 74 H -0.57 0.26 0.26 -0.55 8.25 7.65 2fmcA15 ILE 74 HA -0.53 0.10 0.65 -0.75 4.18 3.64 2fmcA15 ILE 74 HB -0.21 0.00 0.10 -0.04 1.89 1.74 2fmcA15 ILE 74 HG12 -0.00 -0.04 -0.11 -0.04 1.49 1.30 2fmcA15 ILE 74 HG13 -0.00 0.13 -0.07 -0.04 1.21 1.22 2fmcA15 ILE 74 HG23 -0.11 -0.02 0.11 -0.04 0.93 0.86 2fmcA15 ILE 74 HD13 0.19 -0.02 -0.04 -0.04 0.88 0.98 2fmcA15 ILE 75 H -0.03 0.57 0.39 -0.55 8.25 8.63 2fmcA15 ILE 75 HA -0.08 0.06 0.60 -0.75 4.18 4.01 2fmcA15 ILE 75 HB -0.09 -0.04 -0.07 -0.04 1.89 1.65 2fmcA15 ILE 75 HG12 -0.01 0.19 -0.05 -0.04 1.49 1.58 2fmcA15 ILE 75 HG13 0.03 0.20 0.10 -0.04 1.21 1.50 2fmcA15 ILE 75 HG23 -0.37 -0.01 -0.08 -0.04 0.93 0.43 2fmcA15 ILE 75 HD13 -0.15 -0.02 -0.20 -0.04 0.88 0.46 2fmcA15 ASN 76 H -0.06 0.11 0.17 -0.55 8.53 8.21 2fmcA15 ASN 76 HA -0.02 0.29 0.70 -0.75 4.76 4.97 2fmcA15 ASN 76 HB2 -0.03 0.01 0.11 -0.04 2.88 2.93 2fmcA15 ASN 76 HB3 -0.03 -0.15 0.05 -0.04 2.79 2.62 2fmcA15 ASN 76 HD21 -0.02 -0.10 -0.08 -0.04 7.03 6.79 2fmcA15 ASN 76 HD22 -0.01 0.03 0.01 -0.04 7.74 7.72 2fmcA15 ALA 77 H -0.07 -0.08 -0.37 -0.55 8.40 7.34 2fmcA15 ALA 77 HA -0.07 -0.02 0.04 -0.75 4.34 3.53 2fmcA15 ALA 77 HB3 -0.02 0.08 -0.25 -0.04 1.41 1.17 2fmcA15 ALA 78 H -0.05 -0.11 -0.25 -0.55 8.40 7.44 2fmcA15 ALA 78 HA -0.02 0.17 0.38 -0.75 4.34 4.12 2fmcA15 ALA 78 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2fmcA15 ASN 79 H -0.02 0.20 -0.03 -0.55 8.53 8.13 2fmcA15 ASN 79 HA 0.05 0.25 0.90 -0.75 4.76 5.22 2fmcA15 ASN 79 HB2 -0.02 -0.02 0.35 -0.04 2.88 3.14 2fmcA15 ASN 79 HB3 0.11 0.01 0.08 -0.04 2.79 2.95 2fmcA15 ASN 79 HD21 -0.05 0.52 0.18 -0.04 7.03 7.64 2fmcA15 ASN 79 HD22 -0.04 -0.04 -0.04 -0.04 7.74 7.58 2fmcA15 CYS 80 H 0.03 0.33 -0.12 -0.55 8.50 8.19 2fmcA15 CYS 80 HA 0.06 0.22 1.11 -0.75 4.58 5.22 2fmcA15 CYS 80 HB2 -0.02 0.05 -0.07 -0.04 2.97 2.89 2fmcA15 CYS 80 HB3 -0.03 0.06 -0.16 -0.04 2.97 2.79 2fmcA15 VAL 81 H -0.04 0.91 0.38 -0.55 8.24 8.94 2fmcA15 VAL 81 HA -0.06 0.16 0.78 -0.75 4.13 4.25 2fmcA15 VAL 81 HB -0.17 -0.10 0.06 -0.04 2.12 1.87 2fmcA15 VAL 81 HG13 -0.09 0.01 -0.18 -0.04 0.97 0.66 2fmcA15 VAL 81 HG23 -0.65 0.05 -0.04 -0.04 0.95 0.27 2fmcA15 ALA 82 H -0.07 0.16 0.06 -0.55 8.40 8.01 2fmcA15 ALA 82 HA -0.03 0.17 0.79 -0.75 4.34 4.52 2fmcA15 ALA 82 HB3 -0.02 0.04 0.05 -0.04 1.41 1.43