============================================================================= 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 23 0.840 -3.135 -13.022 4.094 -99.200 -91.000 TYR 28 0.840 8.811 -9.516 -8.228 -99.200 -91.000 TYR 29 0.840 3.655 -11.053 -5.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fs1A12 MET 1 HA 0.00 -0.09 0.21 -0.75 4.52 3.89 2fs1A12 MET 1 HB2 0.00 0.02 0.10 -0.04 2.15 2.23 2fs1A12 MET 1 HB3 0.00 -0.08 -0.03 -0.04 2.03 1.88 2fs1A12 MET 1 HG2 0.00 0.04 0.03 -0.04 2.63 2.66 2fs1A12 MET 1 HG3 0.00 0.00 0.01 -0.04 2.56 2.53 2fs1A12 MET 1 HE3 0.00 0.02 0.00 -0.04 2.10 2.08 2fs1A12 GLU 2 H 0.00 0.20 0.07 -0.55 8.60 8.33 2fs1A12 GLU 2 HA 0.00 -0.09 0.44 -0.75 4.29 3.88 2fs1A12 GLU 2 HB2 0.00 0.30 -0.14 -0.04 2.09 2.20 2fs1A12 GLU 2 HB3 0.00 0.01 -0.07 -0.04 1.99 1.90 2fs1A12 GLU 2 HG2 0.00 -0.21 0.05 -0.04 2.34 2.13 2fs1A12 GLU 2 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 2fs1A12 ALA 3 H 0.00 0.02 0.03 -0.55 8.40 7.91 2fs1A12 ALA 3 HA 0.00 0.23 0.56 -0.75 4.34 4.37 2fs1A12 ALA 3 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 2fs1A12 VAL 4 H 0.00 -0.03 0.18 -0.55 8.24 7.84 2fs1A12 VAL 4 HA 0.00 0.33 0.81 -0.75 4.13 4.51 2fs1A12 VAL 4 HB 0.00 -0.14 0.05 -0.04 2.12 1.99 2fs1A12 VAL 4 HG13 -0.00 0.03 0.17 -0.04 0.97 1.12 2fs1A12 VAL 4 HG23 0.00 0.08 -0.19 -0.04 0.95 0.80 2fs1A12 ASP 5 H 0.00 -0.03 0.13 -0.55 8.40 7.96 2fs1A12 ASP 5 HA 0.00 0.05 0.41 -0.75 4.63 4.34 2fs1A12 ASP 5 HB2 -0.00 0.18 -0.35 -0.04 2.71 2.50 2fs1A12 ASP 5 HB3 -0.00 0.08 0.08 -0.04 2.70 2.81 2fs1A12 ALA 6 H -0.00 0.97 0.16 -0.55 8.40 8.98 2fs1A12 ALA 6 HA -0.00 0.12 0.38 -0.75 4.34 4.08 2fs1A12 ALA 6 HB3 -0.00 0.06 0.08 -0.04 1.41 1.52 2fs1A12 ASN 7 H 0.00 -0.01 -0.49 -0.55 8.53 7.48 2fs1A12 ASN 7 HA 0.00 0.19 0.42 -0.75 4.76 4.62 2fs1A12 ASN 7 HB2 0.00 -0.05 0.03 -0.04 2.88 2.82 2fs1A12 ASN 7 HB3 0.00 -0.00 -0.07 -0.04 2.79 2.68 2fs1A12 ASN 7 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.91 2fs1A12 ASN 7 HD22 0.00 0.07 -0.03 -0.04 7.74 7.74 2fs1A12 SER 8 H 0.00 -0.04 -0.20 -0.55 8.46 7.67 2fs1A12 SER 8 HA 0.00 0.13 0.43 -0.75 4.49 4.29 2fs1A12 SER 8 HB2 0.00 -0.07 0.06 -0.04 3.95 3.89 2fs1A12 SER 8 HB3 0.00 0.06 0.06 -0.04 3.93 4.01 2fs1A12 LEU 9 H 0.00 0.68 -0.21 -0.55 8.37 8.29 2fs1A12 LEU 9 HA 0.00 -0.06 0.38 -0.75 4.35 3.92 2fs1A12 LEU 9 HB2 0.00 -0.00 -0.04 -0.04 1.64 1.56 2fs1A12 LEU 9 HB3 0.00 0.15 0.07 -0.04 1.64 1.82 2fs1A12 LEU 9 HG -0.00 -0.22 -0.35 -0.04 1.64 1.04 2fs1A12 LEU 9 HD13 -0.00 0.04 -0.08 -0.04 0.93 0.85 2fs1A12 LEU 9 HD23 -0.00 0.01 -0.26 -0.04 0.89 0.59 2fs1A12 ALA 10 H 0.00 0.44 -0.23 -0.55 8.40 8.06 2fs1A12 ALA 10 HA 0.00 0.09 0.44 -0.75 4.34 4.11 2fs1A12 ALA 10 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 2fs1A12 GLN 11 H 0.00 0.23 -0.62 -0.55 8.47 7.53 2fs1A12 GLN 11 HA 0.01 0.09 0.58 -0.75 4.36 4.28 2fs1A12 GLN 11 HB2 0.00 0.04 0.05 -0.04 2.15 2.21 2fs1A12 GLN 11 HB3 0.00 0.11 0.16 -0.04 2.02 2.26 2fs1A12 GLN 11 HG2 0.01 -0.01 -0.32 -0.04 2.40 2.03 2fs1A12 GLN 11 HG3 0.00 -0.01 -0.01 -0.04 2.39 2.33 2fs1A12 GLN 11 HE21 0.00 0.00 -0.08 -0.04 6.97 6.86 2fs1A12 GLN 11 HE22 0.00 0.00 -0.04 -0.04 7.69 7.62 2fs1A12 ALA 12 H 0.00 0.53 -0.01 -0.55 8.40 8.38 2fs1A12 ALA 12 HA 0.01 0.05 0.36 -0.75 4.34 4.00 2fs1A12 ALA 12 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2fs1A12 LYS 13 H 0.01 0.32 -0.41 -0.55 8.42 7.78 2fs1A12 LYS 13 HA 0.01 0.09 0.50 -0.75 4.32 4.17 2fs1A12 LYS 13 HB2 0.01 0.05 -0.09 -0.04 1.87 1.79 2fs1A12 LYS 13 HB3 0.01 0.01 -0.07 -0.04 1.79 1.69 2fs1A12 LYS 13 HG2 0.00 0.13 0.06 -0.04 1.46 1.62 2fs1A12 LYS 13 HG3 0.00 -0.06 0.05 -0.04 1.46 1.41 2fs1A12 LYS 13 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 2fs1A12 LYS 13 HD3 0.00 0.01 -0.07 -0.04 1.68 1.58 2fs1A12 LYS 13 HE2 -0.00 0.14 -0.07 -0.04 2.99 3.02 2fs1A12 LYS 13 HE3 0.00 0.03 -0.24 -0.04 2.99 2.74 2fs1A12 GLU 14 H 0.01 0.48 -0.03 -0.55 8.60 8.51 2fs1A12 GLU 14 HA 0.01 0.00 0.37 -0.75 4.29 3.92 2fs1A12 GLU 14 HB2 0.01 0.06 0.37 -0.04 2.09 2.48 2fs1A12 GLU 14 HB3 0.01 -0.06 0.04 -0.04 1.99 1.94 2fs1A12 GLU 14 HG2 0.01 -0.08 0.16 -0.04 2.34 2.38 2fs1A12 GLU 14 HG3 0.00 0.00 0.07 -0.04 2.34 2.38 2fs1A12 ALA 15 H 0.01 0.69 -0.53 -0.55 8.40 8.02 2fs1A12 ALA 15 HA 0.01 0.06 0.64 -0.75 4.34 4.30 2fs1A12 ALA 15 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 2fs1A12 ALA 16 H 0.02 0.35 -0.15 -0.55 8.40 8.07 2fs1A12 ALA 16 HA 0.04 -0.00 0.49 -0.75 4.34 4.11 2fs1A12 ALA 16 HB3 0.02 -0.06 0.24 -0.04 1.41 1.57 2fs1A12 ILE 17 H 0.03 0.85 -0.27 -0.55 8.25 8.31 2fs1A12 ILE 17 HA 0.06 0.02 0.56 -0.75 4.18 4.06 2fs1A12 ILE 17 HB 0.03 -0.07 0.03 -0.04 1.89 1.84 2fs1A12 ILE 17 HG12 0.02 0.17 0.06 -0.04 1.49 1.70 2fs1A12 ILE 17 HG13 0.02 0.01 -0.09 -0.04 1.21 1.11 2fs1A12 ILE 17 HG23 0.03 0.04 -0.04 -0.04 0.93 0.92 2fs1A12 ILE 17 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.81 2fs1A12 LYS 18 H 0.03 0.34 -0.28 -0.55 8.42 7.95 2fs1A12 LYS 18 HA 0.02 0.03 0.38 -0.75 4.32 4.00 2fs1A12 LYS 18 HB2 0.01 0.16 0.28 -0.04 1.87 2.28 2fs1A12 LYS 18 HB3 0.01 0.00 0.01 -0.04 1.79 1.77 2fs1A12 LYS 18 HG2 0.00 -0.05 0.10 -0.04 1.46 1.47 2fs1A12 LYS 18 HG3 0.01 0.05 0.10 -0.04 1.46 1.58 2fs1A12 LYS 18 HD2 -0.00 0.01 0.03 -0.04 1.69 1.69 2fs1A12 LYS 18 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 2fs1A12 LYS 18 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2fs1A12 LYS 18 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2fs1A12 GLU 19 H 0.05 0.33 -0.44 -0.55 8.60 8.00 2fs1A12 GLU 19 HA -0.01 0.07 0.44 -0.75 4.29 4.04 2fs1A12 GLU 19 HB2 0.10 0.10 0.10 -0.04 2.09 2.36 2fs1A12 GLU 19 HB3 0.28 0.02 -0.07 -0.04 1.99 2.18 2fs1A12 GLU 19 HG2 0.17 0.01 0.00 -0.04 2.34 2.48 2fs1A12 GLU 19 HG3 0.03 -0.00 0.03 -0.04 2.34 2.35 2fs1A12 LEU 20 H 0.11 0.26 -0.32 -0.55 8.37 7.87 2fs1A12 LEU 20 HA 0.20 -0.01 0.43 -0.75 4.35 4.21 2fs1A12 LEU 20 HB2 0.09 0.06 0.24 -0.04 1.64 2.00 2fs1A12 LEU 20 HB3 0.09 0.02 -0.03 -0.04 1.64 1.67 2fs1A12 LEU 20 HG 0.16 -0.04 0.04 -0.04 1.64 1.75 2fs1A12 LEU 20 HD13 0.11 0.02 -0.05 -0.04 0.93 0.97 2fs1A12 LEU 20 HD23 0.15 0.02 -0.09 -0.04 0.89 0.93 2fs1A12 LYS 21 H 0.06 0.48 -0.32 -0.55 8.42 8.09 2fs1A12 LYS 21 HA 0.04 0.07 0.52 -0.75 4.32 4.20 2fs1A12 LYS 21 HB2 0.03 -0.04 0.03 -0.04 1.87 1.85 2fs1A12 LYS 21 HB3 0.02 0.13 0.12 -0.04 1.79 2.02 2fs1A12 LYS 21 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 2fs1A12 LYS 21 HG3 0.01 -0.05 0.01 -0.04 1.46 1.40 2fs1A12 LYS 21 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 2fs1A12 LYS 21 HD3 0.01 0.00 -0.01 -0.04 1.68 1.63 2fs1A12 LYS 21 HE2 -0.00 0.07 -0.21 -0.04 2.99 2.81 2fs1A12 LYS 21 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.86 2fs1A12 GLN 22 H 0.01 0.40 -0.12 -0.55 8.47 8.22 2fs1A12 GLN 22 HA -0.04 0.06 0.51 -0.75 4.36 4.15 2fs1A12 GLN 22 HB2 -0.07 0.15 0.18 -0.04 2.15 2.36 2fs1A12 GLN 22 HB3 -0.23 0.00 0.00 -0.04 2.02 1.75 2fs1A12 GLN 22 HG2 -0.12 -0.04 0.02 -0.04 2.40 2.22 2fs1A12 GLN 22 HG3 -0.07 0.01 0.09 -0.04 2.39 2.38 2fs1A12 GLN 22 HE21 -0.03 0.04 -0.06 -0.04 6.97 6.88 2fs1A12 GLN 22 HE22 -0.02 -0.05 -0.02 -0.04 7.69 7.56 2fs1A12 TYR 23 H 0.10 0.40 -0.24 -0.55 8.29 8.00 2fs1A12 TYR 23 HA 0.02 0.08 0.61 -0.75 4.56 4.52 2fs1A12 TYR 23 HB2 0.03 0.08 0.20 -0.04 3.06 3.33 2fs1A12 TYR 23 HB3 0.04 -0.09 -0.02 -0.04 2.98 2.87 2fs1A12 TYR 23 HD2 0.02 -0.00 -0.09 -0.04 7.15 7.04 2fs1A12 TYR 23 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.76 2fs1A12 GLY 24 H 0.14 0.45 -0.08 -0.55 8.43 8.39 2fs1A12 GLY 24 HA2 0.06 0.03 0.31 -0.51 4.01 3.90 2fs1A12 GLY 24 HA3 0.07 0.14 0.78 -0.51 4.01 4.49 2fs1A12 ILE 25 H 0.15 0.01 -0.02 -0.55 8.25 7.84 2fs1A12 ILE 25 HA 0.10 0.07 0.29 -0.75 4.18 3.88 2fs1A12 ILE 25 HB 0.25 -0.01 0.00 -0.04 1.89 2.10 2fs1A12 ILE 25 HG12 0.08 0.05 0.02 -0.04 1.49 1.60 2fs1A12 ILE 25 HG13 0.16 0.00 0.16 -0.04 1.21 1.48 2fs1A12 ILE 25 HG23 0.27 -0.00 0.07 -0.04 0.93 1.23 2fs1A12 ILE 25 HD13 0.03 0.00 -0.05 -0.04 0.88 0.82 2fs1A12 GLY 26 H 0.02 0.10 0.16 -0.55 8.43 8.17 2fs1A12 GLY 26 HA2 -0.09 0.17 0.53 -0.51 4.01 4.11 2fs1A12 GLY 26 HA3 -0.30 -0.00 0.38 -0.51 4.01 3.58 2fs1A12 ASP 27 H -0.07 0.24 0.19 -0.55 8.40 8.21 2fs1A12 ASP 27 HA -0.02 0.10 0.34 -0.75 4.63 4.30 2fs1A12 ASP 27 HB2 -0.00 0.01 0.05 -0.04 2.71 2.73 2fs1A12 ASP 27 HB3 -0.01 0.10 0.12 -0.04 2.70 2.87 2fs1A12 TYR 28 H -0.12 0.05 -0.47 -0.55 8.29 7.20 2fs1A12 TYR 28 HA -0.10 0.08 0.31 -0.75 4.56 4.10 2fs1A12 TYR 28 HB2 -0.33 -0.01 0.05 -0.04 3.06 2.74 2fs1A12 TYR 28 HB3 -0.63 0.04 -0.06 -0.04 2.98 2.29 2fs1A12 TYR 28 HD2 0.07 -0.00 -0.03 -0.04 7.15 7.15 2fs1A12 TYR 28 HE2 0.03 0.02 -0.02 -0.04 6.85 6.85 2fs1A12 TYR 29 H -0.48 0.34 -0.31 -0.55 8.29 7.29 2fs1A12 TYR 29 HA -0.04 0.08 0.46 -0.75 4.56 4.32 2fs1A12 TYR 29 HB2 0.03 0.07 0.06 -0.04 3.06 3.18 2fs1A12 TYR 29 HB3 0.01 0.02 -0.01 -0.04 2.98 2.96 2fs1A12 TYR 29 HD2 0.05 0.00 -0.08 -0.04 7.15 7.08 2fs1A12 TYR 29 HE2 0.14 0.02 0.02 -0.04 6.85 6.99 2fs1A12 ILE 30 H 0.08 0.28 -0.08 -0.55 8.25 7.99 2fs1A12 ILE 30 HA 0.06 0.01 0.30 -0.75 4.18 3.80 2fs1A12 ILE 30 HB 0.05 0.02 0.06 -0.04 1.89 1.98 2fs1A12 ILE 30 HG12 0.03 -0.06 0.07 -0.04 1.49 1.48 2fs1A12 ILE 30 HG13 0.02 0.03 -0.04 -0.04 1.21 1.19 2fs1A12 ILE 30 HG23 0.01 -0.00 0.03 -0.04 0.93 0.93 2fs1A12 ILE 30 HD13 0.01 0.01 -0.24 -0.04 0.88 0.61 2fs1A12 LYS 31 H -0.01 0.31 -0.83 -0.55 8.42 7.34 2fs1A12 LYS 31 HA -0.02 0.06 0.59 -0.75 4.32 4.20 2fs1A12 LYS 31 HB2 -0.03 0.16 0.04 -0.04 1.87 2.00 2fs1A12 LYS 31 HB3 -0.11 0.08 0.02 -0.04 1.79 1.74 2fs1A12 LYS 31 HG2 -0.04 -0.01 -0.05 -0.04 1.46 1.32 2fs1A12 LYS 31 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.38 2fs1A12 LYS 31 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.58 2fs1A12 LYS 31 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.58 2fs1A12 LYS 31 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2fs1A12 LYS 31 HE3 -0.00 -0.01 -0.14 -0.04 2.99 2.79 2fs1A12 LEU 32 H -0.09 0.69 0.21 -0.55 8.37 8.63 2fs1A12 LEU 32 HA -0.12 -0.00 0.35 -0.75 4.35 3.82 2fs1A12 LEU 32 HB2 -0.15 -0.05 0.11 -0.04 1.64 1.50 2fs1A12 LEU 32 HB3 -0.12 0.23 0.20 -0.04 1.64 1.92 2fs1A12 LEU 32 HG 0.06 -0.05 -0.05 -0.04 1.64 1.57 2fs1A12 LEU 32 HD13 0.05 0.03 -0.11 -0.04 0.93 0.86 2fs1A12 LEU 32 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.66 2fs1A12 ILE 33 H -0.00 0.33 -0.95 -0.55 8.25 7.08 2fs1A12 ILE 33 HA -0.00 0.03 0.52 -0.75 4.18 3.97 2fs1A12 ILE 33 HB 0.02 0.20 0.03 -0.04 1.89 2.10 2fs1A12 ILE 33 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.38 2fs1A12 ILE 33 HG13 0.04 0.15 -0.16 -0.04 1.21 1.20 2fs1A12 ILE 33 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.69 2fs1A12 ILE 33 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 2fs1A12 ASN 34 H -0.01 0.33 0.04 -0.55 8.53 8.35 2fs1A12 ASN 34 HA -0.00 -0.02 0.36 -0.75 4.76 4.34 2fs1A12 ASN 34 HB2 -0.01 0.09 0.23 -0.04 2.88 3.16 2fs1A12 ASN 34 HB3 -0.01 0.02 -0.01 -0.04 2.79 2.75 2fs1A12 ASN 34 HD21 0.00 -0.00 0.04 -0.04 7.03 7.03 2fs1A12 ASN 34 HD22 0.00 -0.04 0.04 -0.04 7.74 7.70 2fs1A12 ASN 35 H -0.02 0.23 -0.80 -0.55 8.53 7.39 2fs1A12 ASN 35 HA -0.02 0.03 0.41 -0.75 4.76 4.42 2fs1A12 ASN 35 HB2 -0.04 0.03 -0.02 -0.04 2.88 2.80 2fs1A12 ASN 35 HB3 -0.03 0.07 -0.08 -0.04 2.79 2.70 2fs1A12 ASN 35 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 2fs1A12 ASN 35 HD22 -0.02 -0.06 0.01 -0.04 7.74 7.64 2fs1A12 ALA 36 H -0.01 0.59 -0.28 -0.55 8.40 8.16 2fs1A12 ALA 36 HA -0.01 -0.06 0.38 -0.75 4.34 3.90 2fs1A12 ALA 36 HB3 -0.01 0.06 0.03 -0.04 1.41 1.45 2fs1A12 LYS 37 H -0.01 -0.09 0.19 -0.55 8.42 7.96 2fs1A12 LYS 37 HA -0.00 0.30 0.91 -0.75 4.32 4.77 2fs1A12 LYS 37 HB2 -0.00 -0.10 0.10 -0.04 1.87 1.82 2fs1A12 LYS 37 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.82 2fs1A12 LYS 37 HG2 -0.00 0.01 0.01 -0.04 1.46 1.43 2fs1A12 LYS 37 HG3 -0.01 0.16 -0.20 -0.04 1.46 1.37 2fs1A12 LYS 37 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.61 2fs1A12 LYS 37 HD3 -0.00 0.03 0.00 -0.04 1.68 1.67 2fs1A12 LYS 37 HE2 -0.01 0.10 0.01 -0.04 2.99 3.05 2fs1A12 LYS 37 HE3 -0.01 -0.15 0.10 -0.04 2.99 2.89 2fs1A12 THR 38 H -0.00 -0.11 0.10 -0.55 8.28 7.71 2fs1A12 THR 38 HA -0.00 0.25 0.75 -0.75 4.39 4.64 2fs1A12 THR 38 HB -0.00 -0.08 0.22 -0.04 4.32 4.42 2fs1A12 THR 38 HG23 -0.00 0.03 -0.01 -0.04 1.22 1.20 2fs1A12 VAL 39 H -0.00 -0.01 0.20 -0.55 8.24 7.87 2fs1A12 VAL 39 HA -0.00 0.31 0.88 -0.75 4.13 4.56 2fs1A12 VAL 39 HB -0.00 0.05 -0.15 -0.04 2.12 1.98 2fs1A12 VAL 39 HG13 -0.00 -0.03 -0.09 -0.04 0.97 0.81 2fs1A12 VAL 39 HG23 0.00 0.06 0.13 -0.04 0.95 1.10 2fs1A12 GLU 40 H -0.00 0.08 0.21 -0.55 8.60 8.34 2fs1A12 GLU 40 HA -0.00 0.13 0.40 -0.75 4.29 4.06 2fs1A12 GLU 40 HB2 -0.00 0.02 0.18 -0.04 2.09 2.25 2fs1A12 GLU 40 HB3 -0.00 -0.01 0.10 -0.04 1.99 2.04 2fs1A12 GLU 40 HG2 -0.00 0.05 -0.06 -0.04 2.34 2.28 2fs1A12 GLU 40 HG3 -0.00 0.01 0.09 -0.04 2.34 2.40 2fs1A12 GLY 41 H -0.00 -0.01 -0.27 -0.55 8.43 7.60 2fs1A12 GLY 41 HA2 -0.01 0.17 0.47 -0.51 4.01 4.13 2fs1A12 GLY 41 HA3 -0.01 0.07 0.21 -0.51 4.01 3.77 2fs1A12 VAL 42 H -0.00 -0.01 -0.48 -0.55 8.24 7.19 2fs1A12 VAL 42 HA -0.00 0.12 0.38 -0.75 4.13 3.87 2fs1A12 VAL 42 HB 0.00 0.03 0.15 -0.04 2.12 2.26 2fs1A12 VAL 42 HG13 0.00 0.01 -0.16 -0.04 0.97 0.79 2fs1A12 VAL 42 HG23 -0.00 -0.03 -0.16 -0.04 0.95 0.72 2fs1A12 GLU 43 H 0.00 0.49 -0.04 -0.55 8.60 8.51 2fs1A12 GLU 43 HA 0.01 0.13 0.40 -0.75 4.29 4.08 2fs1A12 GLU 43 HB2 0.01 0.04 -0.02 -0.04 2.09 2.07 2fs1A12 GLU 43 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 2fs1A12 GLU 43 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 2fs1A12 GLU 43 HG3 -0.00 0.03 0.12 -0.04 2.34 2.45 2fs1A12 SER 44 H -0.00 0.30 -0.23 -0.55 8.46 7.97 2fs1A12 SER 44 HA -0.01 0.06 0.42 -0.75 4.49 4.21 2fs1A12 SER 44 HB2 -0.01 0.16 0.15 -0.04 3.95 4.21 2fs1A12 SER 44 HB3 -0.01 0.03 -0.05 -0.04 3.93 3.86 2fs1A12 LEU 45 H -0.01 0.18 -0.69 -0.55 8.37 7.30 2fs1A12 LEU 45 HA -0.03 0.00 0.38 -0.75 4.35 3.94 2fs1A12 LEU 45 HB2 -0.01 0.14 0.37 -0.04 1.64 2.10 2fs1A12 LEU 45 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.50 2fs1A12 LEU 45 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.79 2fs1A12 LEU 45 HD23 -0.02 -0.03 -0.00 -0.04 0.89 0.79 2fs1A12 LEU 45 HG -0.01 -0.14 -0.19 -0.04 1.64 1.25 2fs1A12 LYS 46 H -0.01 0.43 -0.09 -0.55 8.42 8.20 2fs1A12 LYS 46 HA -0.05 0.05 0.44 -0.75 4.32 4.01 2fs1A12 LYS 46 HB2 0.04 -0.04 -0.02 -0.04 1.87 1.81 2fs1A12 LYS 46 HB3 0.02 0.09 0.11 -0.04 1.79 1.97 2fs1A12 LYS 46 HG2 0.02 -0.09 -0.23 -0.04 1.46 1.12 2fs1A12 LYS 46 HG3 0.06 0.17 0.01 -0.04 1.46 1.66 2fs1A12 LYS 46 HD2 0.03 0.01 0.11 -0.04 1.69 1.80 2fs1A12 LYS 46 HD3 0.01 0.04 -0.24 -0.04 1.68 1.46 2fs1A12 LYS 46 HE2 0.09 -0.04 -0.08 -0.04 2.99 2.92 2fs1A12 LYS 46 HE3 0.12 0.00 0.01 -0.04 2.99 3.08 2fs1A12 ASN 47 H -0.01 0.42 -0.16 -0.55 8.53 8.23 2fs1A12 ASN 47 HA -0.03 0.04 0.39 -0.75 4.76 4.41 2fs1A12 ASN 47 HB2 0.01 0.05 0.12 -0.04 2.88 3.01 2fs1A12 ASN 47 HB3 -0.01 0.00 0.11 -0.04 2.79 2.85 2fs1A12 ASN 47 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.93 2fs1A12 ASN 47 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.67 2fs1A12 GLU 48 H -0.05 0.46 -0.56 -0.55 8.60 7.91 2fs1A12 GLU 48 HA -0.05 0.03 0.55 -0.75 4.29 4.06 2fs1A12 GLU 48 HB2 -0.05 0.22 0.22 -0.04 2.09 2.43 2fs1A12 GLU 48 HB3 -0.06 -0.06 -0.02 -0.04 1.99 1.81 2fs1A12 GLU 48 HG2 -0.03 -0.07 -0.00 -0.04 2.34 2.20 2fs1A12 GLU 48 HG3 -0.03 -0.07 -0.06 -0.04 2.34 2.14 2fs1A12 ILE 49 H -0.11 0.36 -0.17 -0.55 8.25 7.78 2fs1A12 ILE 49 HA -0.19 0.08 0.40 -0.75 4.18 3.71 2fs1A12 ILE 49 HB -0.59 -0.06 0.08 -0.04 1.89 1.28 2fs1A12 ILE 49 HG12 -0.11 -0.10 0.30 -0.04 1.49 1.53 2fs1A12 ILE 49 HG13 -0.15 0.09 -0.19 -0.04 1.21 0.93 2fs1A12 ILE 49 HG23 -0.25 -0.04 0.04 -0.04 0.93 0.63 2fs1A12 ILE 49 HD13 -0.12 -0.06 -0.03 -0.04 0.88 0.63 2fs1A12 LEU 50 H -0.12 0.34 -0.46 -0.55 8.37 7.59 2fs1A12 LEU 50 HA -0.17 0.07 0.52 -0.75 4.35 4.01 2fs1A12 LEU 50 HB2 -0.14 0.10 0.10 -0.04 1.64 1.66 2fs1A12 LEU 50 HB3 -0.30 -0.03 -0.00 -0.04 1.64 1.27 2fs1A12 LEU 50 HG -0.16 -0.03 -0.08 -0.04 1.64 1.34 2fs1A12 LEU 50 HD13 -0.05 -0.01 -0.24 -0.04 0.93 0.59 2fs1A12 LEU 50 HD23 -0.73 -0.01 -0.04 -0.04 0.89 0.06 2fs1A12 LYS 51 H -0.08 0.29 -0.27 -0.55 8.42 7.80 2fs1A12 LYS 51 HA -0.05 -0.00 0.39 -0.75 4.32 3.90 2fs1A12 LYS 51 HB2 -0.04 0.08 0.20 -0.04 1.87 2.06 2fs1A12 LYS 51 HB3 -0.05 0.13 0.10 -0.04 1.79 1.93 2fs1A12 LYS 51 HG2 -0.03 -0.02 0.14 -0.04 1.46 1.51 2fs1A12 LYS 51 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.38 2fs1A12 LYS 51 HD2 -0.03 0.03 -0.07 -0.04 1.69 1.57 2fs1A12 LYS 51 HD3 -0.03 0.01 -0.10 -0.04 1.68 1.52 2fs1A12 LYS 51 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 2fs1A12 LYS 51 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2fs1A12 ALA 52 H -0.08 0.17 -0.96 -0.55 8.40 6.99 2fs1A12 ALA 52 HA -0.04 0.12 0.63 -0.75 4.34 4.29 2fs1A12 ALA 52 HB3 -0.04 -0.01 -0.00 -0.04 1.41 1.31 2fs1A12 LEU 53 H -0.06 0.22 -0.10 -0.55 8.37 7.89 2fs1A12 LEU 53 HA -0.05 0.16 0.67 -0.75 4.35 4.38 2fs1A12 LEU 53 HB2 -0.07 0.05 0.21 -0.04 1.64 1.78 2fs1A12 LEU 53 HB3 -0.02 -0.02 0.07 -0.04 1.64 1.63 2fs1A12 LEU 53 HG -0.09 0.11 0.05 -0.04 1.64 1.67 2fs1A12 LEU 53 HD13 -0.10 -0.03 0.01 -0.04 0.93 0.78 2fs1A12 LEU 53 HD23 0.06 -0.01 0.05 -0.04 0.89 0.95 2fs1A12 PRO 54 HA 0.00 0.03 0.40 -0.51 4.44 4.36 2fs1A12 PRO 54 HB2 0.02 0.07 0.02 -0.04 2.28 2.35 2fs1A12 PRO 54 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2fs1A12 PRO 54 HG2 0.06 -0.04 0.05 -0.04 2.03 2.06 2fs1A12 PRO 54 HG3 0.04 0.01 0.10 -0.04 2.03 2.13 2fs1A12 PRO 54 HD2 0.01 0.00 0.32 -0.04 3.68 3.97 2fs1A12 PRO 54 HD3 -0.03 0.43 0.39 -0.04 3.65 4.40 2fs1A12 THR 55 H 0.01 0.10 0.18 -0.55 8.28 8.02 2fs1A12 THR 55 HA 0.01 0.21 0.85 -0.75 4.39 4.71 2fs1A12 THR 55 HB 0.01 -0.08 0.05 -0.04 4.32 4.26 2fs1A12 THR 55 HG23 0.01 0.04 -0.04 -0.04 1.22 1.19 2fs1A12 GLU 56 H 0.01 0.15 0.06 -0.55 8.60 8.28 2fs1A12 GLU 56 HA 0.00 0.24 0.69 -0.75 4.29 4.47 2fs1A12 GLU 56 HB2 0.00 0.02 0.09 -0.04 2.09 2.16 2fs1A12 GLU 56 HB3 -0.00 0.01 0.06 -0.04 1.99 2.02 2fs1A12 GLU 56 HG2 0.00 0.03 -0.11 -0.04 2.34 2.23 2fs1A12 GLU 56 HG3 0.01 0.02 -0.16 -0.04 2.34 2.17