============================================================================= 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 -3.004 -13.223 4.283 -99.200 -91.000 TYR 28 0.840 8.947 -9.395 -8.077 -99.200 -91.000 TYR 29 0.840 3.770 -11.023 -4.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fs1A7 MET 1 HA -0.00 -0.01 0.20 -0.75 4.52 3.96 2fs1A7 MET 1 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 2fs1A7 MET 1 HB3 -0.00 -0.00 -0.01 -0.04 2.03 1.98 2fs1A7 MET 1 HG2 -0.00 0.01 0.04 -0.04 2.63 2.64 2fs1A7 MET 1 HG3 -0.00 0.01 0.02 -0.04 2.56 2.55 2fs1A7 MET 1 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 2fs1A7 GLU 2 H -0.00 0.16 0.05 -0.55 8.60 8.26 2fs1A7 GLU 2 HA -0.00 0.09 0.69 -0.75 4.29 4.31 2fs1A7 GLU 2 HB2 -0.00 0.00 0.12 -0.04 2.09 2.17 2fs1A7 GLU 2 HB3 -0.00 -0.00 0.22 -0.04 1.99 2.16 2fs1A7 GLU 2 HG2 -0.00 -0.05 -0.05 -0.04 2.34 2.20 2fs1A7 GLU 2 HG3 -0.00 0.02 0.01 -0.04 2.34 2.33 2fs1A7 ALA 3 H -0.00 0.33 0.04 -0.55 8.40 8.22 2fs1A7 ALA 3 HA -0.00 -0.06 0.48 -0.75 4.34 4.00 2fs1A7 ALA 3 HB3 -0.00 0.07 -0.05 -0.04 1.41 1.39 2fs1A7 VAL 4 H -0.00 0.13 0.13 -0.55 8.24 7.94 2fs1A7 VAL 4 HA -0.00 0.20 0.66 -0.75 4.13 4.23 2fs1A7 VAL 4 HB -0.00 -0.04 0.24 -0.04 2.12 2.28 2fs1A7 VAL 4 HG13 -0.00 0.04 -0.09 -0.04 0.97 0.87 2fs1A7 VAL 4 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.85 2fs1A7 ASP 5 H -0.00 0.20 0.13 -0.55 8.40 8.18 2fs1A7 ASP 5 HA -0.00 0.10 0.44 -0.75 4.63 4.42 2fs1A7 ASP 5 HB2 -0.00 0.03 0.16 -0.04 2.71 2.86 2fs1A7 ASP 5 HB3 -0.00 0.07 -0.02 -0.04 2.70 2.71 2fs1A7 ALA 6 H -0.00 0.10 -0.48 -0.55 8.40 7.47 2fs1A7 ALA 6 HA -0.00 0.07 0.32 -0.75 4.34 3.98 2fs1A7 ALA 6 HB3 -0.00 0.06 0.01 -0.04 1.41 1.43 2fs1A7 ASN 7 H -0.00 0.43 -0.38 -0.55 8.53 8.04 2fs1A7 ASN 7 HA 0.00 0.08 0.40 -0.75 4.76 4.49 2fs1A7 ASN 7 HB2 -0.00 0.07 0.15 -0.04 2.88 3.06 2fs1A7 ASN 7 HB3 -0.00 0.01 0.00 -0.04 2.79 2.76 2fs1A7 ASN 7 HD21 -0.00 0.41 0.22 -0.04 7.03 7.62 2fs1A7 ASN 7 HD22 -0.00 0.00 0.07 -0.04 7.74 7.78 2fs1A7 SER 8 H 0.00 0.25 -0.09 -0.55 8.46 8.07 2fs1A7 SER 8 HA 0.00 0.09 0.48 -0.75 4.49 4.30 2fs1A7 SER 8 HB2 0.00 -0.01 0.15 -0.04 3.95 4.06 2fs1A7 SER 8 HB3 0.00 0.02 0.01 -0.04 3.93 3.92 2fs1A7 LEU 9 H 0.00 0.39 -0.25 -0.55 8.37 7.96 2fs1A7 LEU 9 HA 0.00 -0.03 0.43 -0.75 4.35 4.00 2fs1A7 LEU 9 HB2 -0.00 -0.02 0.01 -0.04 1.64 1.58 2fs1A7 LEU 9 HB3 -0.00 0.15 0.12 -0.04 1.64 1.86 2fs1A7 LEU 9 HG -0.00 -0.17 -0.19 -0.04 1.64 1.25 2fs1A7 LEU 9 HD13 -0.00 0.01 -0.16 -0.04 0.93 0.74 2fs1A7 LEU 9 HD23 -0.00 0.01 -0.20 -0.04 0.89 0.66 2fs1A7 ALA 10 H 0.00 0.68 -0.07 -0.55 8.40 8.46 2fs1A7 ALA 10 HA 0.00 0.06 0.43 -0.75 4.34 4.08 2fs1A7 ALA 10 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 2fs1A7 GLN 11 H 0.00 0.25 -0.65 -0.55 8.47 7.52 2fs1A7 GLN 11 HA 0.00 0.08 0.58 -0.75 4.36 4.27 2fs1A7 GLN 11 HB2 0.00 0.06 0.08 -0.04 2.15 2.25 2fs1A7 GLN 11 HB3 0.00 0.16 0.17 -0.04 2.02 2.31 2fs1A7 GLN 11 HG2 0.00 -0.03 -0.31 -0.04 2.40 2.02 2fs1A7 GLN 11 HG3 0.00 -0.02 -0.00 -0.04 2.39 2.33 2fs1A7 GLN 11 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.89 2fs1A7 GLN 11 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 2fs1A7 ALA 12 H 0.00 0.44 -0.03 -0.55 8.40 8.27 2fs1A7 ALA 12 HA 0.01 0.04 0.37 -0.75 4.34 4.01 2fs1A7 ALA 12 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 2fs1A7 LYS 13 H 0.00 0.27 -0.52 -0.55 8.42 7.63 2fs1A7 LYS 13 HA 0.01 0.11 0.58 -0.75 4.32 4.27 2fs1A7 LYS 13 HB2 0.01 0.05 -0.08 -0.04 1.87 1.80 2fs1A7 LYS 13 HB3 0.01 0.01 -0.07 -0.04 1.79 1.70 2fs1A7 LYS 13 HG2 0.00 0.12 0.06 -0.04 1.46 1.60 2fs1A7 LYS 13 HG3 0.00 0.02 0.08 -0.04 1.46 1.53 2fs1A7 LYS 13 HD2 0.00 0.01 0.07 -0.04 1.69 1.73 2fs1A7 LYS 13 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2fs1A7 LYS 13 HE2 -0.00 0.13 -0.02 -0.04 2.99 3.05 2fs1A7 LYS 13 HE3 0.00 0.01 -0.20 -0.04 2.99 2.75 2fs1A7 GLU 14 H 0.01 0.57 0.06 -0.55 8.60 8.69 2fs1A7 GLU 14 HA 0.01 0.01 0.38 -0.75 4.29 3.93 2fs1A7 GLU 14 HB2 0.00 0.13 0.36 -0.04 2.09 2.54 2fs1A7 GLU 14 HB3 0.00 -0.05 0.03 -0.04 1.99 1.94 2fs1A7 GLU 14 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 2fs1A7 GLU 14 HG3 0.00 -0.05 0.09 -0.04 2.34 2.34 2fs1A7 ALA 15 H 0.01 0.69 -0.46 -0.55 8.40 8.09 2fs1A7 ALA 15 HA 0.00 0.07 0.64 -0.75 4.34 4.30 2fs1A7 ALA 15 HB3 0.00 -0.01 0.03 -0.04 1.41 1.40 2fs1A7 ALA 16 H 0.01 0.36 -0.19 -0.55 8.40 8.04 2fs1A7 ALA 16 HA 0.03 -0.01 0.45 -0.75 4.34 4.06 2fs1A7 ALA 16 HB3 0.02 -0.05 0.29 -0.04 1.41 1.63 2fs1A7 ILE 17 H 0.02 0.84 -0.36 -0.55 8.25 8.20 2fs1A7 ILE 17 HA 0.05 0.02 0.61 -0.75 4.18 4.10 2fs1A7 ILE 17 HB 0.03 -0.08 0.05 -0.04 1.89 1.85 2fs1A7 ILE 17 HG12 0.01 0.19 0.04 -0.04 1.49 1.70 2fs1A7 ILE 17 HG13 0.01 -0.00 -0.17 -0.04 1.21 1.01 2fs1A7 ILE 17 HG23 0.03 -0.00 -0.01 -0.04 0.93 0.90 2fs1A7 ILE 17 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 2fs1A7 LYS 18 H 0.01 0.35 -0.29 -0.55 8.42 7.94 2fs1A7 LYS 18 HA -0.00 0.02 0.40 -0.75 4.32 3.98 2fs1A7 LYS 18 HB2 -0.00 0.14 0.33 -0.04 1.87 2.30 2fs1A7 LYS 18 HB3 -0.02 0.01 0.05 -0.04 1.79 1.79 2fs1A7 LYS 18 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.44 2fs1A7 LYS 18 HG3 -0.02 -0.05 0.11 -0.04 1.46 1.47 2fs1A7 LYS 18 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 2fs1A7 LYS 18 HD3 -0.00 0.03 0.10 -0.04 1.68 1.77 2fs1A7 LYS 18 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2fs1A7 LYS 18 HE3 -0.00 0.02 0.05 -0.04 2.99 3.02 2fs1A7 GLU 19 H 0.02 0.29 -0.57 -0.55 8.60 7.79 2fs1A7 GLU 19 HA -0.15 0.12 0.64 -0.75 4.29 4.15 2fs1A7 GLU 19 HB2 0.04 0.08 0.07 -0.04 2.09 2.24 2fs1A7 GLU 19 HB3 0.18 0.03 -0.07 -0.04 1.99 2.09 2fs1A7 GLU 19 HG2 0.07 0.01 -0.00 -0.04 2.34 2.37 2fs1A7 GLU 19 HG3 -0.24 0.00 0.03 -0.04 2.34 2.10 2fs1A7 LEU 20 H 0.08 0.19 -0.17 -0.55 8.37 7.92 2fs1A7 LEU 20 HA 0.22 0.03 0.45 -0.75 4.35 4.30 2fs1A7 LEU 20 HB2 0.11 0.11 0.20 -0.04 1.64 2.02 2fs1A7 LEU 20 HB3 0.09 0.07 0.09 -0.04 1.64 1.85 2fs1A7 LEU 20 HG 0.20 -0.04 0.06 -0.04 1.64 1.82 2fs1A7 LEU 20 HD13 0.19 0.00 -0.07 -0.04 0.93 1.01 2fs1A7 LEU 20 HD23 0.12 0.05 -0.10 -0.04 0.89 0.93 2fs1A7 LYS 21 H 0.04 0.60 -0.23 -0.55 8.42 8.28 2fs1A7 LYS 21 HA 0.04 0.13 0.60 -0.75 4.32 4.33 2fs1A7 LYS 21 HB2 0.01 -0.02 0.01 -0.04 1.87 1.84 2fs1A7 LYS 21 HB3 0.02 -0.03 0.00 -0.04 1.79 1.74 2fs1A7 LYS 21 HG2 0.01 -0.07 -0.04 -0.04 1.46 1.32 2fs1A7 LYS 21 HG3 -0.00 0.09 0.10 -0.04 1.46 1.61 2fs1A7 LYS 21 HD2 -0.01 0.05 -0.49 -0.04 1.69 1.20 2fs1A7 LYS 21 HD3 -0.00 -0.06 -0.09 -0.04 1.68 1.49 2fs1A7 LYS 21 HE2 -0.01 -0.07 0.10 -0.04 2.99 2.97 2fs1A7 LYS 21 HE3 -0.03 0.05 0.05 -0.04 2.99 3.02 2fs1A7 GLN 22 H -0.02 0.23 -0.25 -0.55 8.47 7.88 2fs1A7 GLN 22 HA -0.03 0.07 0.50 -0.75 4.36 4.14 2fs1A7 GLN 22 HB2 -0.11 -0.06 0.12 -0.04 2.15 2.06 2fs1A7 GLN 22 HB3 -0.09 0.23 0.24 -0.04 2.02 2.36 2fs1A7 GLN 22 HG2 -0.35 0.08 0.21 -0.04 2.40 2.31 2fs1A7 GLN 22 HG3 -0.44 -0.01 -0.24 -0.04 2.39 1.66 2fs1A7 GLN 22 HE21 -0.10 0.50 -0.13 -0.04 6.97 7.20 2fs1A7 GLN 22 HE22 -0.11 -0.08 -0.11 -0.04 7.69 7.35 2fs1A7 TYR 23 H 0.05 0.31 -0.32 -0.55 8.29 7.77 2fs1A7 TYR 23 HA 0.02 0.07 0.54 -0.75 4.56 4.43 2fs1A7 TYR 23 HB2 0.04 0.10 0.21 -0.04 3.06 3.36 2fs1A7 TYR 23 HB3 0.03 -0.08 -0.02 -0.04 2.98 2.87 2fs1A7 TYR 23 HD2 0.02 0.00 -0.07 -0.04 7.15 7.06 2fs1A7 TYR 23 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 2fs1A7 GLY 24 H 0.14 0.21 -0.28 -0.55 8.43 7.96 2fs1A7 GLY 24 HA2 0.06 0.05 0.27 -0.51 4.01 3.88 2fs1A7 GLY 24 HA3 0.07 0.15 0.80 -0.51 4.01 4.53 2fs1A7 ILE 25 H 0.15 0.01 -0.02 -0.55 8.25 7.84 2fs1A7 ILE 25 HA 0.10 0.03 0.30 -0.75 4.18 3.86 2fs1A7 ILE 25 HB 0.27 0.01 0.02 -0.04 1.89 2.14 2fs1A7 ILE 25 HG12 0.14 0.01 0.05 -0.04 1.49 1.65 2fs1A7 ILE 25 HG13 0.19 0.19 0.25 -0.04 1.21 1.79 2fs1A7 ILE 25 HG23 0.30 -0.04 0.08 -0.04 0.93 1.23 2fs1A7 ILE 25 HD13 0.14 -0.01 -0.02 -0.04 0.88 0.95 2fs1A7 GLY 26 H -0.00 0.08 0.17 -0.55 8.43 8.14 2fs1A7 GLY 26 HA2 -0.09 0.18 0.54 -0.51 4.01 4.13 2fs1A7 GLY 26 HA3 -0.30 -0.01 0.39 -0.51 4.01 3.58 2fs1A7 ASP 27 H -0.07 0.23 0.20 -0.55 8.40 8.21 2fs1A7 ASP 27 HA -0.02 0.11 0.36 -0.75 4.63 4.33 2fs1A7 ASP 27 HB2 -0.01 -0.00 0.13 -0.04 2.71 2.78 2fs1A7 ASP 27 HB3 -0.00 0.01 -0.00 -0.04 2.70 2.67 2fs1A7 TYR 28 H -0.10 0.06 -0.41 -0.55 8.29 7.28 2fs1A7 TYR 28 HA -0.09 0.08 0.32 -0.75 4.56 4.12 2fs1A7 TYR 28 HB2 -0.31 -0.01 0.06 -0.04 3.06 2.76 2fs1A7 TYR 28 HB3 -0.56 0.05 -0.06 -0.04 2.98 2.37 2fs1A7 TYR 28 HD2 0.07 -0.00 -0.03 -0.04 7.15 7.15 2fs1A7 TYR 28 HE2 0.03 0.02 -0.01 -0.04 6.85 6.85 2fs1A7 TYR 29 H -0.45 0.31 -0.33 -0.55 8.29 7.28 2fs1A7 TYR 29 HA -0.02 0.08 0.45 -0.75 4.56 4.32 2fs1A7 TYR 29 HB2 0.04 0.08 0.07 -0.04 3.06 3.21 2fs1A7 TYR 29 HB3 0.03 0.02 -0.01 -0.04 2.98 2.98 2fs1A7 TYR 29 HD2 0.07 0.00 -0.08 -0.04 7.15 7.10 2fs1A7 TYR 29 HE2 0.14 0.02 0.02 -0.04 6.85 6.98 2fs1A7 ILE 30 H 0.09 0.28 -0.08 -0.55 8.25 7.99 2fs1A7 ILE 30 HA 0.06 0.01 0.31 -0.75 4.18 3.81 2fs1A7 ILE 30 HB 0.05 0.02 0.05 -0.04 1.89 1.97 2fs1A7 ILE 30 HG12 0.03 -0.05 0.07 -0.04 1.49 1.49 2fs1A7 ILE 30 HG13 0.02 0.03 -0.03 -0.04 1.21 1.19 2fs1A7 ILE 30 HG23 0.01 0.00 0.02 -0.04 0.93 0.92 2fs1A7 ILE 30 HD13 0.01 0.01 -0.21 -0.04 0.88 0.64 2fs1A7 LYS 31 H -0.00 0.29 -0.82 -0.55 8.42 7.33 2fs1A7 LYS 31 HA -0.02 0.06 0.59 -0.75 4.32 4.20 2fs1A7 LYS 31 HB2 -0.10 0.15 0.12 -0.04 1.87 2.00 2fs1A7 LYS 31 HB3 -0.07 -0.04 -0.03 -0.04 1.79 1.60 2fs1A7 LYS 31 HG2 -0.01 -0.00 -0.08 -0.04 1.46 1.33 2fs1A7 LYS 31 HG3 -0.01 -0.05 -0.09 -0.04 1.46 1.26 2fs1A7 LYS 31 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.58 2fs1A7 LYS 31 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 2fs1A7 LYS 31 HE2 -0.01 -0.01 -0.21 -0.04 2.99 2.72 2fs1A7 LYS 31 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.87 2fs1A7 LEU 32 H -0.09 0.75 0.24 -0.55 8.37 8.72 2fs1A7 LEU 32 HA -0.12 -0.00 0.35 -0.75 4.35 3.83 2fs1A7 LEU 32 HB2 -0.13 -0.05 0.10 -0.04 1.64 1.52 2fs1A7 LEU 32 HB3 -0.10 0.23 0.18 -0.04 1.64 1.91 2fs1A7 LEU 32 HG 0.08 -0.04 -0.06 -0.04 1.64 1.58 2fs1A7 LEU 32 HD13 0.06 0.03 -0.10 -0.04 0.93 0.87 2fs1A7 LEU 32 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.67 2fs1A7 ILE 33 H 0.00 0.33 -0.92 -0.55 8.25 7.12 2fs1A7 ILE 33 HA 0.00 0.03 0.52 -0.75 4.18 3.98 2fs1A7 ILE 33 HB 0.02 0.19 0.04 -0.04 1.89 2.10 2fs1A7 ILE 33 HG12 0.02 -0.02 0.00 -0.04 1.49 1.44 2fs1A7 ILE 33 HG13 0.05 0.13 -0.14 -0.04 1.21 1.21 2fs1A7 ILE 33 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.70 2fs1A7 ILE 33 HD13 0.04 -0.01 -0.06 -0.04 0.88 0.80 2fs1A7 ASN 34 H -0.00 0.33 0.04 -0.55 8.53 8.34 2fs1A7 ASN 34 HA -0.00 -0.02 0.36 -0.75 4.76 4.35 2fs1A7 ASN 34 HB2 -0.01 0.09 0.24 -0.04 2.88 3.17 2fs1A7 ASN 34 HB3 -0.01 0.02 -0.02 -0.04 2.79 2.74 2fs1A7 ASN 34 HD21 0.00 0.01 0.06 -0.04 7.03 7.05 2fs1A7 ASN 34 HD22 0.00 -0.04 0.04 -0.04 7.74 7.70 2fs1A7 ASN 35 H -0.02 0.22 -0.80 -0.55 8.53 7.39 2fs1A7 ASN 35 HA -0.02 0.03 0.41 -0.75 4.76 4.44 2fs1A7 ASN 35 HB2 -0.04 0.14 -0.03 -0.04 2.88 2.92 2fs1A7 ASN 35 HB3 -0.03 -0.07 -0.04 -0.04 2.79 2.61 2fs1A7 ASN 35 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.92 2fs1A7 ASN 35 HD22 -0.03 -0.04 -0.05 -0.04 7.74 7.58 2fs1A7 ALA 36 H -0.01 0.53 -0.22 -0.55 8.40 8.14 2fs1A7 ALA 36 HA -0.01 -0.05 0.35 -0.75 4.34 3.88 2fs1A7 ALA 36 HB3 -0.01 0.04 0.04 -0.04 1.41 1.45 2fs1A7 LYS 37 H -0.01 0.06 0.14 -0.55 8.42 8.06 2fs1A7 LYS 37 HA -0.00 0.28 0.79 -0.75 4.32 4.64 2fs1A7 LYS 37 HB2 -0.00 -0.07 0.09 -0.04 1.87 1.85 2fs1A7 LYS 37 HB3 -0.00 0.00 0.19 -0.04 1.79 1.94 2fs1A7 LYS 37 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.43 2fs1A7 LYS 37 HG3 -0.01 0.24 -0.09 -0.04 1.46 1.57 2fs1A7 LYS 37 HD2 -0.00 -0.12 0.08 -0.04 1.69 1.61 2fs1A7 LYS 37 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 2fs1A7 LYS 37 HE2 -0.01 0.20 -0.01 -0.04 2.99 3.13 2fs1A7 LYS 37 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 2fs1A7 THR 38 H -0.00 0.09 -0.35 -0.55 8.28 7.47 2fs1A7 THR 38 HA -0.00 0.23 0.64 -0.75 4.39 4.50 2fs1A7 THR 38 HB -0.00 -0.08 0.20 -0.04 4.32 4.39 2fs1A7 THR 38 HG23 -0.00 0.03 -0.26 -0.04 1.22 0.94 2fs1A7 VAL 39 H -0.00 0.01 0.18 -0.55 8.24 7.88 2fs1A7 VAL 39 HA -0.00 0.30 0.89 -0.75 4.13 4.56 2fs1A7 VAL 39 HB -0.00 0.04 -0.15 -0.04 2.12 1.97 2fs1A7 VAL 39 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.84 2fs1A7 VAL 39 HG23 0.00 0.04 0.17 -0.04 0.95 1.12 2fs1A7 GLU 40 H -0.00 0.11 0.21 -0.55 8.60 8.37 2fs1A7 GLU 40 HA -0.00 0.13 0.41 -0.75 4.29 4.07 2fs1A7 GLU 40 HB2 -0.00 0.01 0.19 -0.04 2.09 2.24 2fs1A7 GLU 40 HB3 -0.00 0.03 0.05 -0.04 1.99 2.03 2fs1A7 GLU 40 HG2 -0.00 0.01 0.11 -0.04 2.34 2.42 2fs1A7 GLU 40 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 2fs1A7 GLY 41 H -0.00 -0.03 -0.32 -0.55 8.43 7.53 2fs1A7 GLY 41 HA2 -0.01 0.18 0.51 -0.51 4.01 4.18 2fs1A7 GLY 41 HA3 -0.00 0.08 0.19 -0.51 4.01 3.77 2fs1A7 VAL 42 H -0.00 -0.04 -0.42 -0.55 8.24 7.22 2fs1A7 VAL 42 HA -0.00 0.12 0.36 -0.75 4.13 3.85 2fs1A7 VAL 42 HB 0.00 0.04 0.12 -0.04 2.12 2.24 2fs1A7 VAL 42 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 2fs1A7 VAL 42 HG23 -0.00 0.03 -0.07 -0.04 0.95 0.87 2fs1A7 GLU 43 H 0.00 0.44 -0.09 -0.55 8.60 8.41 2fs1A7 GLU 43 HA 0.01 0.16 0.50 -0.75 4.29 4.20 2fs1A7 GLU 43 HB2 0.01 0.02 0.00 -0.04 2.09 2.08 2fs1A7 GLU 43 HB3 0.01 0.05 0.16 -0.04 1.99 2.16 2fs1A7 GLU 43 HG2 0.00 0.10 0.07 -0.04 2.34 2.47 2fs1A7 GLU 43 HG3 0.00 -0.01 0.12 -0.04 2.34 2.42 2fs1A7 SER 44 H -0.00 0.29 -0.18 -0.55 8.46 8.03 2fs1A7 SER 44 HA -0.00 0.04 0.38 -0.75 4.49 4.16 2fs1A7 SER 44 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 2fs1A7 SER 44 HB3 -0.00 0.12 0.17 -0.04 3.93 4.18 2fs1A7 LEU 45 H -0.01 0.24 -0.71 -0.55 8.37 7.34 2fs1A7 LEU 45 HA -0.03 0.01 0.36 -0.75 4.35 3.94 2fs1A7 LEU 45 HB2 -0.01 0.21 0.28 -0.04 1.64 2.09 2fs1A7 LEU 45 HB3 -0.01 -0.06 -0.04 -0.04 1.64 1.49 2fs1A7 LEU 45 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.80 2fs1A7 LEU 45 HD23 -0.01 -0.04 -0.02 -0.04 0.89 0.77 2fs1A7 LEU 45 HG -0.01 -0.13 -0.20 -0.04 1.64 1.26 2fs1A7 LYS 46 H 0.00 0.40 -0.06 -0.55 8.42 8.20 2fs1A7 LYS 46 HA -0.04 0.05 0.46 -0.75 4.32 4.03 2fs1A7 LYS 46 HB2 0.05 -0.05 -0.00 -0.04 1.87 1.83 2fs1A7 LYS 46 HB3 0.03 0.09 0.13 -0.04 1.79 2.00 2fs1A7 LYS 46 HG2 0.06 -0.09 -0.24 -0.04 1.46 1.16 2fs1A7 LYS 46 HG3 0.09 0.07 0.02 -0.04 1.46 1.60 2fs1A7 LYS 46 HD2 0.05 -0.03 0.16 -0.04 1.69 1.82 2fs1A7 LYS 46 HD3 0.04 0.02 -0.16 -0.04 1.68 1.54 2fs1A7 LYS 46 HE2 0.14 -0.05 -0.09 -0.04 2.99 2.95 2fs1A7 LYS 46 HE3 0.12 -0.03 0.04 -0.04 2.99 3.08 2fs1A7 ASN 47 H 0.01 0.47 -0.07 -0.55 8.53 8.38 2fs1A7 ASN 47 HA 0.01 0.04 0.37 -0.75 4.76 4.43 2fs1A7 ASN 47 HB2 0.02 0.06 0.12 -0.04 2.88 3.04 2fs1A7 ASN 47 HB3 0.00 0.02 0.04 -0.04 2.79 2.81 2fs1A7 ASN 47 HD21 0.00 0.01 -0.09 -0.04 7.03 6.91 2fs1A7 ASN 47 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 2fs1A7 GLU 48 H -0.03 0.36 -0.67 -0.55 8.60 7.72 2fs1A7 GLU 48 HA -0.03 0.03 0.56 -0.75 4.29 4.09 2fs1A7 GLU 48 HB2 -0.03 0.00 0.11 -0.04 2.09 2.14 2fs1A7 GLU 48 HB3 -0.04 0.15 0.18 -0.04 1.99 2.23 2fs1A7 GLU 48 HG2 -0.05 0.02 -0.18 -0.04 2.34 2.09 2fs1A7 GLU 48 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.25 2fs1A7 ILE 49 H -0.09 0.38 -0.12 -0.55 8.25 7.87 2fs1A7 ILE 49 HA -0.15 0.09 0.36 -0.75 4.18 3.72 2fs1A7 ILE 49 HB -0.51 -0.05 0.07 -0.04 1.89 1.37 2fs1A7 ILE 49 HG12 -0.12 -0.16 0.29 -0.04 1.49 1.47 2fs1A7 ILE 49 HG13 -0.13 0.10 -0.11 -0.04 1.21 1.04 2fs1A7 ILE 49 HG23 -0.23 -0.04 0.03 -0.04 0.93 0.64 2fs1A7 ILE 49 HD13 -0.25 -0.05 -0.03 -0.04 0.88 0.51 2fs1A7 LEU 50 H -0.08 0.35 -0.48 -0.55 8.37 7.61 2fs1A7 LEU 50 HA -0.13 0.05 0.52 -0.75 4.35 4.04 2fs1A7 LEU 50 HB2 -0.07 0.12 0.09 -0.04 1.64 1.74 2fs1A7 LEU 50 HB3 -0.20 -0.03 0.00 -0.04 1.64 1.37 2fs1A7 LEU 50 HG -0.07 -0.02 -0.08 -0.04 1.64 1.43 2fs1A7 LEU 50 HD13 0.08 -0.00 -0.27 -0.04 0.93 0.70 2fs1A7 LEU 50 HD23 -0.39 -0.01 -0.04 -0.04 0.89 0.42 2fs1A7 LYS 51 H -0.06 0.27 -0.30 -0.55 8.42 7.77 2fs1A7 LYS 51 HA -0.05 -0.01 0.40 -0.75 4.32 3.92 2fs1A7 LYS 51 HB2 -0.03 0.04 0.19 -0.04 1.87 2.03 2fs1A7 LYS 51 HB3 -0.04 0.16 0.13 -0.04 1.79 2.00 2fs1A7 LYS 51 HG2 -0.03 0.01 0.05 -0.04 1.46 1.46 2fs1A7 LYS 51 HG3 -0.02 -0.05 0.09 -0.04 1.46 1.43 2fs1A7 LYS 51 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.59 2fs1A7 LYS 51 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2fs1A7 LYS 51 HE2 -0.03 0.11 -0.11 -0.04 2.99 2.92 2fs1A7 LYS 51 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 2fs1A7 ALA 52 H -0.07 0.17 -0.94 -0.55 8.40 7.02 2fs1A7 ALA 52 HA -0.04 0.09 0.58 -0.75 4.34 4.22 2fs1A7 ALA 52 HB3 -0.04 -0.00 -0.02 -0.04 1.41 1.31 2fs1A7 LEU 53 H -0.06 0.20 -0.10 -0.55 8.37 7.87 2fs1A7 LEU 53 HA -0.06 0.13 0.47 -0.75 4.35 4.14 2fs1A7 LEU 53 HB2 -0.07 0.05 0.20 -0.04 1.64 1.78 2fs1A7 LEU 53 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.55 2fs1A7 LEU 53 HG -0.07 0.08 0.06 -0.04 1.64 1.67 2fs1A7 LEU 53 HD13 -0.12 -0.01 0.03 -0.04 0.93 0.80 2fs1A7 LEU 53 HD23 0.06 -0.04 -0.00 -0.04 0.89 0.86 2fs1A7 PRO 54 HA -0.00 -0.05 0.40 -0.51 4.44 4.28 2fs1A7 PRO 54 HB2 -0.01 0.09 -0.11 -0.04 2.28 2.21 2fs1A7 PRO 54 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 2fs1A7 PRO 54 HG2 -0.02 0.04 -0.04 -0.04 2.03 1.98 2fs1A7 PRO 54 HG3 -0.02 0.02 0.02 -0.04 2.03 2.01 2fs1A7 PRO 54 HD2 -0.03 0.02 0.04 -0.04 3.68 3.66 2fs1A7 PRO 54 HD3 -0.03 0.09 0.11 -0.04 3.65 3.78 2fs1A7 THR 55 H 0.00 0.02 0.17 -0.55 8.28 7.93 2fs1A7 THR 55 HA -0.00 0.09 0.41 -0.75 4.39 4.14 2fs1A7 THR 55 HB 0.00 -0.05 0.10 -0.04 4.32 4.34 2fs1A7 THR 55 HG23 0.00 -0.00 0.00 -0.04 1.22 1.18 2fs1A7 GLU 56 H -0.01 0.18 0.11 -0.55 8.60 8.34 2fs1A7 GLU 56 HA -0.01 0.23 0.71 -0.75 4.29 4.46 2fs1A7 GLU 56 HB2 -0.01 0.00 0.09 -0.04 2.09 2.13 2fs1A7 GLU 56 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.96 2fs1A7 GLU 56 HG2 -0.01 0.05 -0.27 -0.04 2.34 2.07 2fs1A7 GLU 56 HG3 -0.01 0.16 -0.07 -0.04 2.34 2.38