============================================================================= 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 -5.723 -14.620 -0.944 -99.200 -91.000 TYR 17 0.840 1.507 -8.943 2.257 -99.200 -91.000 PHE 72 1.000 10.375 -6.203 3.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fmcA10 ALA 1 HA 0.00 -0.04 0.18 -0.75 4.34 3.74 2fmcA10 ALA 1 HB3 0.00 0.04 -0.10 -0.04 1.41 1.31 2fmcA10 THR 2 H 0.00 0.52 0.22 -0.55 8.28 8.47 2fmcA10 THR 2 HA 0.00 0.13 0.70 -0.75 4.39 4.47 2fmcA10 THR 2 HB 0.01 -0.11 0.11 -0.04 4.32 4.28 2fmcA10 THR 2 HG23 0.00 0.01 0.00 -0.04 1.22 1.20 2fmcA10 THR 3 H 0.00 0.32 0.13 -0.55 8.28 8.18 2fmcA10 THR 3 HA 0.00 0.17 0.79 -0.75 4.39 4.60 2fmcA10 THR 3 HB 0.00 -0.07 0.04 -0.04 4.32 4.25 2fmcA10 THR 3 HG23 -0.00 0.03 -0.25 -0.04 1.22 0.97 2fmcA10 ILE 4 H -0.00 0.56 0.25 -0.55 8.25 8.51 2fmcA10 ILE 4 HA -0.00 -0.02 0.40 -0.75 4.18 3.80 2fmcA10 ILE 4 HB -0.01 0.15 -0.04 -0.04 1.89 1.95 2fmcA10 ILE 4 HG12 -0.00 -0.05 -0.13 -0.04 1.49 1.27 2fmcA10 ILE 4 HG13 0.00 0.03 -0.06 -0.04 1.21 1.14 2fmcA10 ILE 4 HG23 -0.01 0.03 -0.18 -0.04 0.93 0.73 2fmcA10 ILE 4 HD13 -0.00 -0.02 -0.19 -0.04 0.88 0.62 2fmcA10 GLY 5 H 0.00 0.12 0.23 -0.55 8.43 8.24 2fmcA10 GLY 5 HA2 -0.00 0.12 0.60 -0.51 4.01 4.22 2fmcA10 GLY 5 HA3 0.00 0.09 0.38 -0.51 4.01 3.97 2fmcA10 PRO 6 HA 0.01 0.16 0.36 -0.51 4.44 4.46 2fmcA10 PRO 6 HB2 0.00 0.06 0.00 -0.04 2.28 2.31 2fmcA10 PRO 6 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 2fmcA10 PRO 6 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 2fmcA10 PRO 6 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 2fmcA10 PRO 6 HD2 0.00 0.13 0.21 -0.04 3.68 3.99 2fmcA10 PRO 6 HD3 0.00 0.17 0.19 -0.04 3.65 3.97 2fmcA10 ASN 7 H 0.00 0.10 -0.33 -0.55 8.53 7.76 2fmcA10 ASN 7 HA 0.01 0.20 0.66 -0.75 4.76 4.88 2fmcA10 ASN 7 HB2 0.00 0.04 0.10 -0.04 2.88 2.98 2fmcA10 ASN 7 HB3 0.00 0.02 0.01 -0.04 2.79 2.78 2fmcA10 ASN 7 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 2fmcA10 ASN 7 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 2fmcA10 THR 8 H 0.00 0.24 -0.44 -0.55 8.28 7.54 2fmcA10 THR 8 HA 0.00 0.19 0.71 -0.75 4.39 4.53 2fmcA10 THR 8 HB 0.00 0.10 0.12 -0.04 4.32 4.51 2fmcA10 THR 8 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 2fmcA10 CYS 9 H 0.01 0.25 -0.13 -0.55 8.50 8.08 2fmcA10 CYS 9 HA 0.01 0.14 0.77 -0.75 4.58 4.75 2fmcA10 CYS 9 HB2 0.02 -0.04 -0.26 -0.04 2.97 2.64 2fmcA10 CYS 9 HB3 0.03 0.07 0.10 -0.04 2.97 3.13 2fmcA10 SER 10 H 0.02 0.12 -0.20 -0.55 8.46 7.85 2fmcA10 SER 10 HA 0.04 0.28 0.91 -0.75 4.49 4.96 2fmcA10 SER 10 HB2 0.03 -0.17 0.18 -0.04 3.95 3.94 2fmcA10 SER 10 HB3 0.02 0.08 0.09 -0.04 3.93 4.09 2fmcA10 ILE 11 H 0.04 0.10 0.07 -0.55 8.25 7.91 2fmcA10 ILE 11 HA 0.05 0.02 0.34 -0.75 4.18 3.85 2fmcA10 ILE 11 HB 0.26 -0.15 0.13 -0.04 1.89 2.09 2fmcA10 ILE 11 HG12 -0.02 0.04 -0.06 -0.04 1.49 1.41 2fmcA10 ILE 11 HG13 0.02 -0.14 -0.20 -0.04 1.21 0.85 2fmcA10 ILE 11 HG23 0.10 0.00 -0.03 -0.04 0.93 0.97 2fmcA10 ILE 11 HD13 -0.11 0.00 -0.20 -0.04 0.88 0.52 2fmcA10 ASP 12 H 0.28 0.04 0.15 -0.55 8.40 8.31 2fmcA10 ASP 12 HA 0.04 0.20 0.84 -0.75 4.63 4.95 2fmcA10 ASP 12 HB2 0.09 -0.01 0.05 -0.04 2.71 2.80 2fmcA10 ASP 12 HB3 -0.08 -0.16 0.16 -0.04 2.70 2.58 2fmcA10 ASP 13 H -0.09 0.09 -0.01 -0.55 8.40 7.84 2fmcA10 ASP 13 HA 0.01 0.30 0.73 -0.75 4.63 4.92 2fmcA10 ASP 13 HB2 -0.02 0.03 0.04 -0.04 2.71 2.71 2fmcA10 ASP 13 HB3 -0.07 -0.07 0.18 -0.04 2.70 2.70 2fmcA10 TYR 14 H 0.15 0.37 -0.22 -0.55 8.29 8.04 2fmcA10 TYR 14 HA 0.03 0.09 0.55 -0.75 4.56 4.48 2fmcA10 TYR 14 HB2 0.02 0.09 -0.10 -0.04 3.06 3.03 2fmcA10 TYR 14 HB3 0.04 0.01 -0.23 -0.04 2.98 2.76 2fmcA10 TYR 14 HD2 0.04 -0.09 -0.30 -0.04 7.15 6.76 2fmcA10 TYR 14 HE2 0.02 0.13 -0.09 -0.04 6.85 6.87 2fmcA10 LYS 15 H 0.28 0.35 0.19 -0.55 8.42 8.68 2fmcA10 LYS 15 HA 0.04 0.24 0.96 -0.75 4.32 4.81 2fmcA10 LYS 15 HB2 0.21 -0.03 0.12 -0.04 1.87 2.13 2fmcA10 LYS 15 HB3 -0.07 0.00 0.11 -0.04 1.79 1.79 2fmcA10 LYS 15 HG2 0.04 0.03 -0.02 -0.04 1.46 1.46 2fmcA10 LYS 15 HG3 0.12 0.02 0.24 -0.04 1.46 1.80 2fmcA10 LYS 15 HD2 0.10 -0.02 0.02 -0.04 1.69 1.76 2fmcA10 LYS 15 HD3 0.06 -0.01 0.07 -0.04 1.68 1.75 2fmcA10 LYS 15 HE2 0.10 -0.23 0.17 -0.04 2.99 3.00 2fmcA10 LYS 15 HE3 0.36 0.22 -0.00 -0.04 2.99 3.52 2fmcA10 PRO 16 HA 0.06 0.17 0.61 -0.51 4.44 4.78 2fmcA10 PRO 16 HB2 -0.04 -0.03 0.06 -0.04 2.28 2.22 2fmcA10 PRO 16 HB3 0.00 0.01 0.01 -0.04 2.02 2.00 2fmcA10 PRO 16 HG2 -0.03 0.12 0.11 -0.04 2.03 2.20 2fmcA10 PRO 16 HG3 0.01 0.07 0.06 -0.04 2.03 2.12 2fmcA10 PRO 16 HD2 -0.08 0.05 0.27 -0.04 3.68 3.87 2fmcA10 PRO 16 HD3 0.01 0.33 0.31 -0.04 3.65 4.26 2fmcA10 TYR 17 H 0.15 0.85 0.42 -0.55 8.29 9.16 2fmcA10 TYR 17 HA 0.03 0.14 0.99 -0.75 4.56 4.97 2fmcA10 TYR 17 HB2 0.03 0.00 0.01 -0.04 3.06 3.06 2fmcA10 TYR 17 HB3 0.03 -0.02 -0.17 -0.04 2.98 2.79 2fmcA10 TYR 17 HD2 0.05 0.05 -0.34 -0.04 7.15 6.87 2fmcA10 TYR 17 HE2 0.03 0.26 -0.13 -0.04 6.85 6.97 2fmcA10 CYS 18 H 0.09 0.53 0.12 -0.55 8.50 8.69 2fmcA10 CYS 18 HA 0.06 0.20 0.96 -0.75 4.58 5.05 2fmcA10 CYS 18 HB2 0.03 0.06 0.04 -0.04 2.97 3.06 2fmcA10 CYS 18 HB3 0.03 -0.04 -0.07 -0.04 2.97 2.84 2fmcA10 CYS 19 H 0.06 0.80 0.29 -0.55 8.50 9.10 2fmcA10 CYS 19 HA 0.05 0.14 1.01 -0.75 4.58 5.03 2fmcA10 CYS 19 HB2 0.04 0.04 0.10 -0.04 2.97 3.11 2fmcA10 CYS 19 HB3 0.03 0.03 -0.08 -0.04 2.97 2.91 2fmcA10 GLN 20 H 0.03 0.20 0.09 -0.55 8.47 8.25 2fmcA10 GLN 20 HA 0.01 -0.03 0.59 -0.75 4.36 4.19 2fmcA10 GLN 20 HB2 0.01 0.06 -0.03 -0.04 2.15 2.15 2fmcA10 GLN 20 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 2fmcA10 GLN 20 HG2 0.01 -0.01 0.16 -0.04 2.40 2.51 2fmcA10 GLN 20 HG3 0.01 0.02 0.13 -0.04 2.39 2.50 2fmcA10 GLN 20 HE21 -0.00 0.00 -0.03 -0.04 6.97 6.90 2fmcA10 GLN 20 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 2fmcA10 SER 21 H 0.01 0.16 0.32 -0.55 8.46 8.40 2fmcA10 SER 21 HA 0.01 0.19 0.90 -0.75 4.49 4.84 2fmcA10 SER 21 HB2 0.01 -0.01 -0.02 -0.04 3.95 3.88 2fmcA10 SER 21 HB3 0.00 0.02 0.00 -0.04 3.93 3.92 2fmcA10 MET 22 H 0.00 0.19 0.04 -0.55 8.47 8.15 2fmcA10 MET 22 HA 0.00 0.21 0.87 -0.75 4.52 4.84 2fmcA10 MET 22 HB2 0.00 -0.02 0.13 -0.04 2.15 2.22 2fmcA10 MET 22 HB3 0.00 0.01 0.12 -0.04 2.03 2.12 2fmcA10 MET 22 HG2 -0.00 -0.00 -0.01 -0.04 2.63 2.57 2fmcA10 MET 22 HG3 0.00 0.07 -0.00 -0.04 2.56 2.59 2fmcA10 MET 22 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.04 2fmcA10 SER 23 H 0.00 0.28 -0.04 -0.55 8.46 8.15 2fmcA10 SER 23 HA 0.00 0.03 0.56 -0.75 4.49 4.32 2fmcA10 SER 23 HB2 0.00 0.03 0.05 -0.04 3.95 3.99 2fmcA10 SER 23 HB3 0.00 0.04 0.01 -0.04 3.93 3.94 2fmcA10 GLY 24 H 0.00 0.09 0.16 -0.55 8.43 8.13 2fmcA10 GLY 24 HA2 0.00 0.17 0.52 -0.51 4.01 4.19 2fmcA10 GLY 24 HA3 -0.00 0.00 0.27 -0.51 4.01 3.77 2fmcA10 PRO 25 HA -0.00 0.12 0.39 -0.51 4.44 4.44 2fmcA10 PRO 25 HB2 -0.00 0.02 0.01 -0.04 2.28 2.27 2fmcA10 PRO 25 HB3 -0.00 0.04 0.11 -0.04 2.02 2.12 2fmcA10 PRO 25 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 2fmcA10 PRO 25 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 2fmcA10 PRO 25 HD2 -0.00 0.09 0.21 -0.04 3.68 3.93 2fmcA10 PRO 25 HD3 -0.00 0.19 0.20 -0.04 3.65 3.99 2fmcA10 ALA 26 H -0.00 0.11 -0.36 -0.55 8.40 7.61 2fmcA10 ALA 26 HA -0.00 0.12 0.57 -0.75 4.34 4.28 2fmcA10 ALA 26 HB3 -0.00 -0.00 -0.10 -0.04 1.41 1.27 2fmcA10 GLY 27 H -0.00 0.20 -0.02 -0.55 8.43 8.06 2fmcA10 GLY 27 HA2 -0.00 0.06 0.58 -0.51 4.01 4.13 2fmcA10 GLY 27 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 2fmcA10 SER 28 H -0.00 0.26 0.23 -0.55 8.46 8.41 2fmcA10 SER 28 HA -0.00 0.08 0.32 -0.75 4.49 4.14 2fmcA10 SER 28 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.89 2fmcA10 SER 28 HB3 -0.00 0.02 0.04 -0.04 3.93 3.96 2fmcA10 PRO 29 HA -0.00 0.11 0.38 -0.51 4.44 4.42 2fmcA10 PRO 29 HB2 -0.00 -0.01 0.26 -0.04 2.28 2.49 2fmcA10 PRO 29 HB3 -0.00 0.03 0.14 -0.04 2.02 2.15 2fmcA10 PRO 29 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 2fmcA10 PRO 29 HG3 -0.00 0.08 0.09 -0.04 2.03 2.16 2fmcA10 PRO 29 HD2 -0.00 0.08 0.09 -0.04 3.68 3.81 2fmcA10 PRO 29 HD3 -0.00 0.13 0.19 -0.04 3.65 3.93 2fmcA10 GLY 30 H -0.00 0.73 -0.16 -0.55 8.43 8.45 2fmcA10 GLY 30 HA2 -0.00 0.16 0.85 -0.51 4.01 4.51 2fmcA10 GLY 30 HA3 -0.00 -0.00 0.27 -0.51 4.01 3.77 2fmcA10 LEU 31 H -0.00 0.24 -0.12 -0.55 8.37 7.94 2fmcA10 LEU 31 HA -0.00 -0.01 0.37 -0.75 4.35 3.96 2fmcA10 LEU 31 HB2 -0.00 0.00 0.08 -0.04 1.64 1.68 2fmcA10 LEU 31 HB3 -0.00 -0.02 0.07 -0.04 1.64 1.65 2fmcA10 LEU 31 HG -0.00 0.04 0.03 -0.04 1.64 1.67 2fmcA10 LEU 31 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2fmcA10 LEU 31 HD23 -0.00 0.03 -0.13 -0.04 0.89 0.74 2fmcA10 LEU 32 H -0.00 0.10 0.25 -0.55 8.37 8.17 2fmcA10 LEU 32 HA -0.00 0.11 0.66 -0.75 4.35 4.36 2fmcA10 LEU 32 HB2 -0.00 -0.08 0.10 -0.04 1.64 1.62 2fmcA10 LEU 32 HB3 -0.00 0.09 0.14 -0.04 1.64 1.83 2fmcA10 LEU 32 HG -0.00 -0.01 0.17 -0.04 1.64 1.77 2fmcA10 LEU 32 HD13 0.00 0.07 0.03 -0.04 0.93 0.98 2fmcA10 LEU 32 HD23 -0.00 0.02 0.09 -0.04 0.89 0.97 2fmcA10 ASN 33 H -0.00 0.16 0.12 -0.55 8.53 8.26 2fmcA10 ASN 33 HA -0.00 0.22 0.72 -0.75 4.76 4.94 2fmcA10 ASN 33 HB2 -0.00 0.03 0.07 -0.04 2.88 2.94 2fmcA10 ASN 33 HB3 0.00 -0.02 0.14 -0.04 2.79 2.87 2fmcA10 ASN 33 HD21 0.00 -0.01 0.19 -0.04 7.03 7.16 2fmcA10 ASN 33 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72 2fmcA10 LEU 34 H 0.00 0.14 -0.56 -0.55 8.37 7.40 2fmcA10 LEU 34 HA 0.00 0.18 0.92 -0.75 4.35 4.70 2fmcA10 LEU 34 HB2 0.00 -0.09 -0.00 -0.04 1.64 1.51 2fmcA10 LEU 34 HB3 0.00 0.03 -0.14 -0.04 1.64 1.50 2fmcA10 LEU 34 HG 0.00 -0.01 -0.03 -0.04 1.64 1.56 2fmcA10 LEU 34 HD13 0.00 -0.05 0.08 -0.04 0.93 0.92 2fmcA10 LEU 34 HD23 0.00 -0.00 -0.09 -0.04 0.89 0.75 2fmcA10 ILE 35 H 0.00 0.17 0.14 -0.55 8.25 8.01 2fmcA10 ILE 35 HA 0.00 0.25 0.91 -0.75 4.18 4.59 2fmcA10 ILE 35 HB 0.00 0.09 -0.10 -0.04 1.89 1.84 2fmcA10 ILE 35 HG12 0.00 0.03 -0.05 -0.04 1.49 1.43 2fmcA10 ILE 35 HG13 0.00 -0.11 0.09 -0.04 1.21 1.14 2fmcA10 ILE 35 HG23 0.00 0.03 -0.06 -0.04 0.93 0.85 2fmcA10 ILE 35 HD13 0.00 0.00 -0.05 -0.04 0.88 0.79 2fmcA10 PRO 36 HA 0.00 -0.02 0.51 -0.51 4.44 4.42 2fmcA10 PRO 36 HB2 0.00 0.07 0.07 -0.04 2.28 2.38 2fmcA10 PRO 36 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2fmcA10 PRO 36 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 2fmcA10 PRO 36 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 2fmcA10 PRO 36 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 2fmcA10 PRO 36 HD3 0.00 0.20 0.25 -0.04 3.65 4.06 2fmcA10 VAL 37 H 0.00 0.12 0.24 -0.55 8.24 8.05 2fmcA10 VAL 37 HA 0.00 0.26 0.83 -0.75 4.13 4.47 2fmcA10 VAL 37 HB 0.00 -0.04 0.02 -0.04 2.12 2.07 2fmcA10 VAL 37 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 2fmcA10 VAL 37 HG23 0.00 0.02 0.01 -0.04 0.95 0.94 2fmcA10 ASP 38 H 0.00 0.02 0.01 -0.55 8.40 7.88 2fmcA10 ASP 38 HA 0.00 0.08 0.56 -0.75 4.63 4.52 2fmcA10 ASP 38 HB2 0.00 0.01 0.11 -0.04 2.71 2.79 2fmcA10 ASP 38 HB3 0.00 0.05 0.13 -0.04 2.70 2.84 2fmcA10 LEU 39 H 0.00 0.23 0.23 -0.55 8.37 8.28 2fmcA10 LEU 39 HA 0.00 0.20 0.59 -0.75 4.35 4.40 2fmcA10 LEU 39 HB2 0.00 0.00 0.13 -0.04 1.64 1.74 2fmcA10 LEU 39 HB3 0.00 0.01 0.07 -0.04 1.64 1.68 2fmcA10 LEU 39 HG 0.00 0.04 -0.01 -0.04 1.64 1.62 2fmcA10 LEU 39 HD13 0.00 0.03 -0.03 -0.04 0.93 0.88 2fmcA10 LEU 39 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 2fmcA10 SER 40 H 0.01 0.00 -0.30 -0.55 8.46 7.62 2fmcA10 SER 40 HA 0.00 0.28 0.80 -0.75 4.49 4.82 2fmcA10 SER 40 HB2 0.01 -0.01 0.18 -0.04 3.95 4.09 2fmcA10 SER 40 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 2fmcA10 ALA 41 H 0.00 0.25 -0.51 -0.55 8.40 7.60 2fmcA10 ALA 41 HA 0.01 0.05 0.46 -0.75 4.34 4.11 2fmcA10 ALA 41 HB3 0.00 0.03 0.11 -0.04 1.41 1.50 2fmcA10 SER 42 H 0.01 0.35 0.13 -0.55 8.46 8.41 2fmcA10 SER 42 HA -0.01 0.22 0.68 -0.75 4.49 4.63 2fmcA10 SER 42 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.96 2fmcA10 SER 42 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 2fmcA10 LEU 43 H -0.02 0.55 0.11 -0.55 8.37 8.46 2fmcA10 LEU 43 HA 0.01 0.19 0.86 -0.75 4.35 4.66 2fmcA10 LEU 43 HB2 -0.06 0.05 -0.03 -0.04 1.64 1.56 2fmcA10 LEU 43 HB3 -0.06 -0.09 0.00 -0.04 1.64 1.45 2fmcA10 LEU 43 HG -0.05 -0.04 -0.15 -0.04 1.64 1.36 2fmcA10 LEU 43 HD13 -0.00 0.00 -0.14 -0.04 0.93 0.74 2fmcA10 LEU 43 HD23 -0.01 -0.00 -0.33 -0.04 0.89 0.50 2fmcA10 GLY 44 H 0.07 0.26 -0.02 -0.55 8.43 8.19 2fmcA10 GLY 44 HA2 0.39 0.08 0.67 -0.51 4.01 4.65 2fmcA10 GLY 44 HA3 0.13 0.02 0.36 -0.51 4.01 4.01 2fmcA10 CYS 45 H 0.29 0.37 0.13 -0.55 8.50 8.74 2fmcA10 CYS 45 HA 0.14 0.18 0.81 -0.75 4.58 4.96 2fmcA10 CYS 45 HB2 0.07 -0.04 -0.19 -0.04 2.97 2.77 2fmcA10 CYS 45 HB3 0.22 0.07 -0.11 -0.04 2.97 3.11 2fmcA10 VAL 46 H 0.19 0.29 0.18 -0.55 8.24 8.35 2fmcA10 VAL 46 HA 0.29 0.18 0.97 -0.75 4.13 4.81 2fmcA10 VAL 46 HB 0.08 0.06 0.09 -0.04 2.12 2.31 2fmcA10 VAL 46 HG13 0.16 0.01 -0.10 -0.04 0.97 1.01 2fmcA10 VAL 46 HG23 0.06 0.01 0.05 -0.04 0.95 1.03 2fmcA10 VAL 47 H -0.00 0.05 0.20 -0.55 8.24 7.93 2fmcA10 VAL 47 HA -0.66 0.23 0.61 -0.75 4.13 3.56 2fmcA10 VAL 47 HB -0.18 0.03 -0.10 -0.04 2.12 1.83 2fmcA10 VAL 47 HG13 -0.52 0.06 0.04 -0.04 0.97 0.50 2fmcA10 VAL 47 HG23 -0.06 -0.04 0.14 -0.04 0.95 0.95 2fmcA10 GLY 48 H -0.21 0.92 0.13 -0.55 8.43 8.72 2fmcA10 GLY 48 HA2 -0.03 0.05 0.59 -0.51 4.01 4.11 2fmcA10 GLY 48 HA3 -0.04 -0.03 0.14 -0.51 4.01 3.57 2fmcA10 VAL 49 H -0.03 0.17 0.13 -0.55 8.24 7.97 2fmcA10 VAL 49 HA -0.03 0.05 0.50 -0.75 4.13 3.90 2fmcA10 VAL 49 HB -0.01 0.10 -0.05 -0.04 2.12 2.11 2fmcA10 VAL 49 HG13 -0.02 0.00 0.01 -0.04 0.97 0.93 2fmcA10 VAL 49 HG23 -0.01 -0.02 0.09 -0.04 0.95 0.97 2fmcA10 ILE 50 H -0.02 0.09 0.17 -0.55 8.25 7.95 2fmcA10 ILE 50 HA -0.01 0.20 0.37 -0.75 4.18 3.99 2fmcA10 ILE 50 HB -0.00 -0.01 0.03 -0.04 1.89 1.87 2fmcA10 ILE 50 HG12 -0.01 0.02 0.09 -0.04 1.49 1.54 2fmcA10 ILE 50 HG13 -0.01 -0.04 0.13 -0.04 1.21 1.26 2fmcA10 ILE 50 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 2fmcA10 ILE 50 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.80 2fmcA10 GLY 51 H -0.00 0.95 0.38 -0.55 8.43 9.20 2fmcA10 GLY 51 HA2 -0.00 -0.03 0.36 -0.51 4.01 3.83 2fmcA10 GLY 51 HA3 -0.00 0.10 0.70 -0.51 4.01 4.30 2fmcA10 SER 52 H -0.00 0.28 -0.43 -0.55 8.46 7.76 2fmcA10 SER 52 HA -0.00 0.14 0.79 -0.75 4.49 4.66 2fmcA10 SER 52 HB2 -0.00 0.09 -0.00 -0.04 3.95 3.99 2fmcA10 SER 52 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 2fmcA10 GLN 53 H -0.00 0.16 0.14 -0.55 8.47 8.23 2fmcA10 GLN 53 HA 0.00 0.23 0.96 -0.75 4.36 4.80 2fmcA10 GLN 53 HB2 0.00 0.05 -0.22 -0.04 2.15 1.94 2fmcA10 GLN 53 HB3 0.00 0.03 -0.18 -0.04 2.02 1.82 2fmcA10 GLN 53 HG2 0.00 -0.05 0.09 -0.04 2.40 2.39 2fmcA10 GLN 53 HG3 0.00 -0.02 -0.02 -0.04 2.39 2.31 2fmcA10 GLN 53 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 2fmcA10 GLN 53 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 2fmcA10 CYS 54 H 0.00 0.80 0.25 -0.55 8.50 9.00 2fmcA10 CYS 54 HA 0.01 0.18 0.91 -0.75 4.58 4.92 2fmcA10 CYS 54 HB2 0.01 0.11 0.06 -0.04 2.97 3.10 2fmcA10 CYS 54 HB3 0.01 -0.12 -0.08 -0.04 2.97 2.74 2fmcA10 GLY 55 H 0.01 0.17 0.01 -0.55 8.43 8.08 2fmcA10 GLY 55 HA2 0.00 0.20 0.92 -0.51 4.01 4.63 2fmcA10 GLY 55 HA3 0.00 0.05 0.38 -0.51 4.01 3.94 2fmcA10 ALA 56 H 0.01 0.12 -0.33 -0.55 8.40 7.66 2fmcA10 ALA 56 HA 0.01 0.23 0.71 -0.75 4.34 4.53 2fmcA10 ALA 56 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 2fmcA10 SER 57 H 0.02 0.46 0.24 -0.55 8.46 8.63 2fmcA10 SER 57 HA 0.01 0.18 0.99 -0.75 4.49 4.91 2fmcA10 SER 57 HB2 0.02 0.03 0.16 -0.04 3.95 4.11 2fmcA10 SER 57 HB3 0.01 0.03 0.03 -0.04 3.93 3.95 2fmcA10 VAL 58 H 0.01 0.23 0.14 -0.55 8.24 8.08 2fmcA10 VAL 58 HA 0.04 0.31 1.13 -0.75 4.13 4.86 2fmcA10 VAL 58 HB 0.01 0.01 0.11 -0.04 2.12 2.21 2fmcA10 VAL 58 HG13 0.02 0.00 -0.18 -0.04 0.97 0.77 2fmcA10 VAL 58 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 2fmcA10 LYS 59 H 0.07 0.62 0.34 -0.55 8.42 8.90 2fmcA10 LYS 59 HA -0.00 0.23 0.99 -0.75 4.32 4.79 2fmcA10 LYS 59 HB2 -0.01 0.06 -0.02 -0.04 1.87 1.86 2fmcA10 LYS 59 HB3 0.01 -0.01 -0.15 -0.04 1.79 1.60 2fmcA10 LYS 59 HG2 0.08 0.08 0.03 -0.04 1.46 1.61 2fmcA10 LYS 59 HG3 0.04 -0.04 -0.28 -0.04 1.46 1.14 2fmcA10 LYS 59 HD2 0.01 0.01 -0.15 -0.04 1.69 1.51 2fmcA10 LYS 59 HD3 0.01 -0.03 -0.15 -0.04 1.68 1.48 2fmcA10 LYS 59 HE2 -0.04 -0.05 -0.17 -0.04 2.99 2.69 2fmcA10 LYS 59 HE3 -0.02 0.02 -0.20 -0.04 2.99 2.76 2fmcA10 CYS 60 H -0.06 0.52 0.27 -0.55 8.50 8.68 2fmcA10 CYS 60 HA 0.12 0.30 1.02 -0.75 4.58 5.27 2fmcA10 CYS 60 HB2 -0.31 0.01 0.14 -0.04 2.97 2.77 2fmcA10 CYS 60 HB3 -0.13 -0.04 -0.13 -0.04 2.97 2.63 2fmcA10 CYS 61 H 0.35 0.78 0.32 -0.55 8.50 9.40 2fmcA10 CYS 61 HA 0.24 0.38 1.21 -0.75 4.58 5.65 2fmcA10 CYS 61 HB2 -0.13 0.03 -0.05 -0.04 2.97 2.78 2fmcA10 CYS 61 HB3 -0.04 -0.11 -0.07 -0.04 2.97 2.71 2fmcA10 LYS 62 H 0.24 0.84 0.39 -0.55 8.42 9.34 2fmcA10 LYS 62 HA 0.07 0.18 0.87 -0.75 4.32 4.68 2fmcA10 LYS 62 HB2 -0.47 -0.02 -0.03 -0.04 1.87 1.30 2fmcA10 LYS 62 HB3 -0.16 -0.04 0.08 -0.04 1.79 1.64 2fmcA10 LYS 62 HG2 -0.20 -0.03 0.00 -0.04 1.46 1.19 2fmcA10 LYS 62 HG3 -0.07 -0.04 0.09 -0.04 1.46 1.40 2fmcA10 LYS 62 HD2 -0.06 -0.03 0.24 -0.04 1.69 1.80 2fmcA10 LYS 62 HD3 -0.24 0.21 0.10 -0.04 1.68 1.71 2fmcA10 LYS 62 HE2 -0.05 -0.06 0.08 -0.04 2.99 2.92 2fmcA10 LYS 62 HE3 -0.02 -0.01 0.10 -0.04 2.99 3.02 2fmcA10 ASP 63 H 0.01 0.40 0.23 -0.55 8.40 8.49 2fmcA10 ASP 63 HA -0.01 0.09 0.36 -0.75 4.63 4.31 2fmcA10 ASP 63 HB2 -0.02 0.02 0.16 -0.04 2.71 2.83 2fmcA10 ASP 63 HB3 -0.01 0.03 0.27 -0.04 2.70 2.94 2fmcA10 ASP 64 H -0.02 0.14 0.14 -0.55 8.40 8.12 2fmcA10 ASP 64 HA -0.01 0.15 0.83 -0.75 4.63 4.85 2fmcA10 ASP 64 HB2 -0.02 0.04 0.06 -0.04 2.71 2.74 2fmcA10 ASP 64 HB3 -0.02 -0.01 0.19 -0.04 2.70 2.82 2fmcA10 VAL 65 H -0.01 0.25 0.07 -0.55 8.24 8.01 2fmcA10 VAL 65 HA -0.04 0.19 0.86 -0.75 4.13 4.38 2fmcA10 VAL 65 HB -0.00 -0.02 0.15 -0.04 2.12 2.20 2fmcA10 VAL 65 HG13 -0.09 0.06 -0.01 -0.04 0.97 0.88 2fmcA10 VAL 65 HG23 0.02 0.05 -0.33 -0.04 0.95 0.65 2fmcA10 THR 66 H -0.03 0.19 -0.02 -0.55 8.28 7.87 2fmcA10 THR 66 HA -0.02 0.16 0.84 -0.75 4.39 4.62 2fmcA10 THR 66 HB -0.02 0.04 -0.15 -0.04 4.32 4.15 2fmcA10 THR 66 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.18 2fmcA10 ASN 67 H -0.01 0.15 0.08 -0.55 8.53 8.20 2fmcA10 ASN 67 HA -0.02 0.23 0.44 -0.75 4.76 4.66 2fmcA10 ASN 67 HB2 -0.01 0.04 0.09 -0.04 2.88 2.96 2fmcA10 ASN 67 HB3 -0.00 -0.02 0.22 -0.04 2.79 2.94 2fmcA10 ASN 67 HD21 0.00 -0.01 0.03 -0.04 7.03 7.02 2fmcA10 ASN 67 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 2fmcA10 THR 68 H -0.02 0.42 0.11 -0.55 8.28 8.25 2fmcA10 THR 68 HA 0.00 0.11 0.55 -0.75 4.39 4.30 2fmcA10 THR 68 HB -0.00 -0.01 0.19 -0.04 4.32 4.45 2fmcA10 THR 68 HG23 -0.00 0.02 0.02 -0.04 1.22 1.22 2fmcA10 GLY 69 H 0.01 0.19 -0.16 -0.55 8.43 7.92 2fmcA10 GLY 69 HA2 0.02 0.03 0.35 -0.51 4.01 3.90 2fmcA10 GLY 69 HA3 0.02 0.22 0.94 -0.51 4.01 4.67 2fmcA10 ASN 70 H 0.00 0.24 -0.11 -0.55 8.53 8.12 2fmcA10 ASN 70 HA 0.13 0.06 0.71 -0.75 4.76 4.91 2fmcA10 ASN 70 HB2 -0.19 0.11 0.14 -0.04 2.88 2.89 2fmcA10 ASN 70 HB3 0.01 -0.01 0.11 -0.04 2.79 2.86 2fmcA10 ASN 70 HD21 0.22 -0.00 0.02 -0.04 7.03 7.22 2fmcA10 ASN 70 HD22 0.06 0.02 0.01 -0.04 7.74 7.80 2fmcA10 SER 71 H 0.15 0.18 0.20 -0.55 8.46 8.44 2fmcA10 SER 71 HA 0.03 0.15 0.62 -0.75 4.49 4.54 2fmcA10 SER 71 HB2 0.09 0.00 0.01 -0.04 3.95 4.00 2fmcA10 SER 71 HB3 0.05 0.01 0.10 -0.04 3.93 4.05 2fmcA10 PHE 72 H 0.32 -0.03 -0.13 -0.55 8.34 7.95 2fmcA10 PHE 72 HA 0.03 0.20 0.88 -0.75 4.62 4.97 2fmcA10 PHE 72 HB2 0.04 0.03 0.02 -0.04 3.15 3.20 2fmcA10 PHE 72 HB3 0.02 -0.02 0.00 -0.04 3.06 3.02 2fmcA10 PHE 72 HD2 0.04 0.05 -0.14 -0.04 7.28 7.18 2fmcA10 PHE 72 HE2 0.02 -0.05 -0.03 -0.04 7.38 7.28 2fmcA10 PHE 72 HZ 0.01 -0.00 -0.04 -0.04 7.32 7.25 2fmcA10 LEU 73 H 0.11 0.09 0.09 -0.55 8.37 8.11 2fmcA10 LEU 73 HA -0.12 0.11 0.42 -0.75 4.35 4.01 2fmcA10 LEU 73 HB2 0.07 -0.12 0.20 -0.04 1.64 1.75 2fmcA10 LEU 73 HB3 0.24 0.03 0.01 -0.04 1.64 1.88 2fmcA10 LEU 73 HG 0.01 0.06 -0.04 -0.04 1.64 1.63 2fmcA10 LEU 73 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.85 2fmcA10 LEU 73 HD23 0.03 0.00 -0.01 -0.04 0.89 0.88 2fmcA10 ILE 74 H -0.50 0.30 0.23 -0.55 8.25 7.74 2fmcA10 ILE 74 HA -0.19 0.12 0.63 -0.75 4.18 3.98 2fmcA10 ILE 74 HB -0.82 -0.03 0.05 -0.04 1.89 1.05 2fmcA10 ILE 74 HG12 -0.08 -0.04 -0.18 -0.04 1.49 1.14 2fmcA10 ILE 74 HG13 -0.07 0.16 -0.17 -0.04 1.21 1.09 2fmcA10 ILE 74 HG23 -0.28 -0.02 0.09 -0.04 0.93 0.68 2fmcA10 ILE 74 HD13 0.13 -0.02 -0.22 -0.04 0.88 0.72 2fmcA10 ILE 75 H -0.09 0.50 0.31 -0.55 8.25 8.42 2fmcA10 ILE 75 HA -0.18 0.11 0.61 -0.75 4.18 3.96 2fmcA10 ILE 75 HB -0.23 -0.07 -0.11 -0.04 1.89 1.44 2fmcA10 ILE 75 HG12 -0.46 0.16 -0.04 -0.04 1.49 1.11 2fmcA10 ILE 75 HG13 -0.14 0.20 0.17 -0.04 1.21 1.40 2fmcA10 ILE 75 HG23 -0.77 0.01 -0.15 -0.04 0.93 -0.02 2fmcA10 ILE 75 HD13 -0.33 -0.01 -0.16 -0.04 0.88 0.33 2fmcA10 ASN 76 H -0.09 0.14 0.11 -0.55 8.53 8.15 2fmcA10 ASN 76 HA -0.04 0.19 0.65 -0.75 4.76 4.80 2fmcA10 ASN 76 HB2 -0.04 0.10 0.10 -0.04 2.88 3.00 2fmcA10 ASN 76 HB3 -0.03 -0.15 0.08 -0.04 2.79 2.64 2fmcA10 ASN 76 HD21 -0.03 0.03 0.03 -0.04 7.03 7.02 2fmcA10 ASN 76 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 2fmcA10 ALA 77 H -0.09 -0.03 -0.16 -0.55 8.40 7.58 2fmcA10 ALA 77 HA -0.06 0.00 0.09 -0.75 4.34 3.62 2fmcA10 ALA 77 HB3 -0.04 0.09 -0.07 -0.04 1.41 1.35 2fmcA10 ALA 78 H -0.02 -0.10 -0.33 -0.55 8.40 7.41 2fmcA10 ALA 78 HA -0.00 0.16 0.43 -0.75 4.34 4.17 2fmcA10 ALA 78 HB3 -0.00 0.01 0.09 -0.04 1.41 1.46 2fmcA10 ASN 79 H 0.03 0.25 0.06 -0.55 8.53 8.32 2fmcA10 ASN 79 HA 0.08 0.25 0.93 -0.75 4.76 5.26 2fmcA10 ASN 79 HB2 0.11 -0.10 0.33 -0.04 2.88 3.17 2fmcA10 ASN 79 HB3 0.16 0.01 0.06 -0.04 2.79 2.99 2fmcA10 ASN 79 HD21 0.01 0.60 0.06 -0.04 7.03 7.65 2fmcA10 ASN 79 HD22 -0.01 -0.04 -0.08 -0.04 7.74 7.57 2fmcA10 CYS 80 H 0.04 0.36 -0.07 -0.55 8.50 8.28 2fmcA10 CYS 80 HA 0.04 0.29 1.16 -0.75 4.58 5.31 2fmcA10 CYS 80 HB2 -0.01 0.09 -0.03 -0.04 2.97 2.98 2fmcA10 CYS 80 HB3 -0.02 0.03 -0.15 -0.04 2.97 2.78 2fmcA10 VAL 81 H -0.20 0.85 0.33 -0.55 8.24 8.67 2fmcA10 VAL 81 HA -0.09 0.17 0.99 -0.75 4.13 4.45 2fmcA10 VAL 81 HB -0.18 -0.02 -0.02 -0.04 2.12 1.86 2fmcA10 VAL 81 HG13 -0.10 0.03 -0.12 -0.04 0.97 0.74 2fmcA10 VAL 81 HG23 -0.80 0.01 0.04 -0.04 0.95 0.16 2fmcA10 ALA 82 H -0.06 0.21 0.06 -0.55 8.40 8.07 2fmcA10 ALA 82 HA -0.05 0.14 0.29 -0.75 4.34 3.97 2fmcA10 ALA 82 HB3 -0.03 0.05 -0.06 -0.04 1.41 1.32