============================================================================= 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 6 0.840 9.797 2.693 1.758 -99.200 -91.000 TYR 43 0.840 10.812 -2.535 0.912 -99.200 -91.000 TYR 51 0.840 3.007 0.808 2.894 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fyjA12 ASP 1 HA 0.01 0.01 0.23 -0.75 4.63 4.13 1fyjA12 ASP 1 HB2 0.01 0.09 0.08 -0.04 2.71 2.85 1fyjA12 ASP 1 HB3 0.01 -0.11 0.02 -0.04 2.70 2.58 1fyjA12 SER 2 H 0.04 0.19 0.11 -0.55 8.46 8.25 1fyjA12 SER 2 HA 0.03 0.11 0.44 -0.75 4.49 4.31 1fyjA12 SER 2 HB2 0.13 0.02 0.06 -0.04 3.95 4.11 1fyjA12 SER 2 HB3 0.27 0.02 0.11 -0.04 3.93 4.29 1fyjA12 LEU 3 H 0.05 0.08 -0.46 -0.55 8.37 7.49 1fyjA12 LEU 3 HA 0.06 0.06 0.38 -0.75 4.35 4.10 1fyjA12 LEU 3 HB2 -0.00 -0.01 0.06 -0.04 1.64 1.65 1fyjA12 LEU 3 HB3 0.02 0.07 -0.05 -0.04 1.64 1.64 1fyjA12 LEU 3 HG -0.09 -0.02 0.05 -0.04 1.64 1.54 1fyjA12 LEU 3 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.83 1fyjA12 LEU 3 HD23 0.03 0.00 -0.10 -0.04 0.89 0.78 1fyjA12 VAL 4 H 0.05 0.34 -0.26 -0.55 8.24 7.82 1fyjA12 VAL 4 HA 0.05 0.04 0.36 -0.75 4.13 3.82 1fyjA12 VAL 4 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 1fyjA12 VAL 4 HG13 0.01 0.04 0.06 -0.04 0.97 1.04 1fyjA12 VAL 4 HG23 -0.01 0.00 0.05 -0.04 0.95 0.96 1fyjA12 LEU 5 H 0.04 0.24 -0.30 -0.55 8.37 7.80 1fyjA12 LEU 5 HA -0.04 0.03 0.40 -0.75 4.35 3.99 1fyjA12 LEU 5 HB2 -0.17 0.23 0.17 -0.04 1.64 1.82 1fyjA12 LEU 5 HB3 -0.65 -0.04 0.03 -0.04 1.64 0.93 1fyjA12 LEU 5 HG -0.14 -0.03 0.06 -0.04 1.64 1.49 1fyjA12 LEU 5 HD13 -0.49 0.00 0.05 -0.04 0.93 0.45 1fyjA12 LEU 5 HD23 -0.21 0.00 0.01 -0.04 0.89 0.66 1fyjA12 TYR 6 H 0.46 0.32 -0.23 -0.55 8.29 8.29 1fyjA12 TYR 6 HA 0.19 -0.03 0.37 -0.75 4.56 4.33 1fyjA12 TYR 6 HB2 0.14 0.13 0.25 -0.04 3.06 3.54 1fyjA12 TYR 6 HB3 0.08 0.02 0.01 -0.04 2.98 3.05 1fyjA12 TYR 6 HD2 0.19 0.05 -0.07 -0.04 7.15 7.28 1fyjA12 TYR 6 HE2 -0.08 0.01 -0.08 -0.04 6.85 6.65 1fyjA12 ASN 7 H 0.17 0.45 -0.21 -0.55 8.53 8.39 1fyjA12 ASN 7 HA 0.07 0.02 0.40 -0.75 4.76 4.49 1fyjA12 ASN 7 HB2 0.05 0.23 0.19 -0.04 2.88 3.31 1fyjA12 ASN 7 HB3 0.03 -0.04 0.03 -0.04 2.79 2.77 1fyjA12 ASN 7 HD21 0.05 -0.01 0.03 -0.04 7.03 7.06 1fyjA12 ASN 7 HD22 0.05 0.02 -0.03 -0.04 7.74 7.74 1fyjA12 ARG 8 H 0.03 0.40 -0.19 -0.55 8.46 8.15 1fyjA12 ARG 8 HA -0.02 0.02 0.42 -0.75 4.34 4.00 1fyjA12 ARG 8 HB2 -0.01 0.14 0.25 -0.04 1.90 2.24 1fyjA12 ARG 8 HB3 -0.03 -0.04 0.07 -0.04 1.80 1.77 1fyjA12 ARG 8 HG2 0.00 0.12 0.11 -0.04 1.67 1.86 1fyjA12 ARG 8 HG3 -0.02 -0.03 0.05 -0.04 1.67 1.63 1fyjA12 ARG 8 HD2 -0.01 -0.02 0.04 -0.04 3.22 3.19 1fyjA12 ARG 8 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 1fyjA12 VAL 9 H -0.07 0.41 -0.01 -0.55 8.24 8.03 1fyjA12 VAL 9 HA -0.20 0.01 0.51 -0.75 4.13 3.69 1fyjA12 VAL 9 HB -0.14 -0.04 -0.01 -0.04 2.12 1.88 1fyjA12 VAL 9 HG13 -0.31 0.04 0.07 -0.04 0.97 0.73 1fyjA12 VAL 9 HG23 -0.92 -0.00 -0.00 -0.04 0.95 -0.02 1fyjA12 ALA 10 H -0.16 0.65 -0.10 -0.55 8.40 8.24 1fyjA12 ALA 10 HA -0.19 0.00 0.40 -0.75 4.34 3.80 1fyjA12 ALA 10 HB3 0.04 -0.02 0.13 -0.04 1.41 1.51 1fyjA12 VAL 11 H -0.05 0.68 -0.11 -0.55 8.24 8.22 1fyjA12 VAL 11 HA -0.01 0.00 0.41 -0.75 4.13 3.77 1fyjA12 VAL 11 HB -0.03 0.14 0.23 -0.04 2.12 2.41 1fyjA12 VAL 11 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.84 1fyjA12 VAL 11 HG23 -0.00 -0.04 0.09 -0.04 0.95 0.96 1fyjA12 GLN 12 H -0.08 0.40 -0.14 -0.55 8.47 8.12 1fyjA12 GLN 12 HA -0.03 -0.01 0.42 -0.75 4.36 3.98 1fyjA12 GLN 12 HB2 -0.06 0.06 0.15 -0.04 2.15 2.26 1fyjA12 GLN 12 HB3 -0.10 0.08 0.21 -0.04 2.02 2.17 1fyjA12 GLN 12 HG2 -0.04 -0.06 -0.13 -0.04 2.40 2.13 1fyjA12 GLN 12 HG3 -0.03 -0.01 -0.13 -0.04 2.39 2.17 1fyjA12 GLN 12 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.93 1fyjA12 GLN 12 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.61 1fyjA12 GLY 13 H -0.13 0.57 -0.05 -0.55 8.43 8.27 1fyjA12 GLY 13 HA2 0.01 -0.05 0.38 -0.51 4.01 3.83 1fyjA12 GLY 13 HA3 -0.01 0.12 0.34 -0.51 4.01 3.95 1fyjA12 ASP 14 H -0.01 0.48 -0.29 -0.55 8.40 8.02 1fyjA12 ASP 14 HA 0.02 -0.01 0.43 -0.75 4.63 4.31 1fyjA12 ASP 14 HB2 0.00 0.24 0.17 -0.04 2.71 3.08 1fyjA12 ASP 14 HB3 0.01 -0.08 0.03 -0.04 2.70 2.62 1fyjA12 VAL 15 H -0.01 0.49 -0.12 -0.55 8.24 8.05 1fyjA12 VAL 15 HA 0.00 -0.02 0.42 -0.75 4.13 3.78 1fyjA12 VAL 15 HB -0.01 0.12 0.24 -0.04 2.12 2.43 1fyjA12 VAL 15 HG13 -0.01 -0.02 -0.01 -0.04 0.97 0.89 1fyjA12 VAL 15 HG23 -0.00 -0.03 0.05 -0.04 0.95 0.93 1fyjA12 VAL 16 H 0.00 0.48 -0.24 -0.55 8.24 7.94 1fyjA12 VAL 16 HA 0.01 -0.03 0.37 -0.75 4.13 3.73 1fyjA12 VAL 16 HB 0.02 0.30 0.18 -0.04 2.12 2.57 1fyjA12 VAL 16 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 1fyjA12 VAL 16 HG23 0.01 -0.03 -0.22 -0.04 0.95 0.66 1fyjA12 ARG 17 H 0.01 0.39 -0.16 -0.55 8.46 8.15 1fyjA12 ARG 17 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 1fyjA12 ARG 17 HB2 0.02 0.01 0.15 -0.04 1.90 2.04 1fyjA12 ARG 17 HB3 0.01 0.21 0.21 -0.04 1.80 2.19 1fyjA12 ARG 17 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 1fyjA12 ARG 17 HG3 0.01 -0.02 -0.17 -0.04 1.67 1.45 1fyjA12 ARG 17 HD2 0.01 -0.05 0.11 -0.04 3.22 3.25 1fyjA12 ARG 17 HD3 0.01 0.01 0.03 -0.04 3.22 3.24 1fyjA12 GLU 18 H 0.01 0.53 -0.18 -0.55 8.60 8.41 1fyjA12 GLU 18 HA 0.01 0.00 0.41 -0.75 4.29 3.95 1fyjA12 GLU 18 HB2 0.00 0.17 0.22 -0.04 2.09 2.44 1fyjA12 GLU 18 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 1fyjA12 GLU 18 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 1fyjA12 GLU 18 HG3 0.01 0.16 0.06 -0.04 2.34 2.52 1fyjA12 LEU 19 H 0.00 0.59 -0.14 -0.55 8.37 8.28 1fyjA12 LEU 19 HA 0.00 0.01 0.37 -0.75 4.35 3.98 1fyjA12 LEU 19 HB2 0.00 0.18 0.14 -0.04 1.64 1.93 1fyjA12 LEU 19 HB3 0.00 -0.11 -0.07 -0.04 1.64 1.41 1fyjA12 LEU 19 HG 0.00 0.26 0.09 -0.04 1.64 1.95 1fyjA12 LEU 19 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 1fyjA12 LEU 19 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 1fyjA12 LYS 20 H 0.01 0.48 -0.23 -0.55 8.42 8.12 1fyjA12 LYS 20 HA 0.00 0.03 0.40 -0.75 4.32 4.00 1fyjA12 LYS 20 HB2 0.01 0.09 0.15 -0.04 1.87 2.07 1fyjA12 LYS 20 HB3 0.01 0.09 0.10 -0.04 1.79 1.94 1fyjA12 LYS 20 HG2 0.01 -0.01 0.01 -0.04 1.46 1.42 1fyjA12 LYS 20 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 1fyjA12 LYS 20 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 1fyjA12 LYS 20 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 1fyjA12 LYS 20 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1fyjA12 LYS 20 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.86 1fyjA12 ALA 21 H 0.01 0.45 -0.16 -0.55 8.40 8.15 1fyjA12 ALA 21 HA 0.00 -0.00 0.40 -0.75 4.34 3.99 1fyjA12 ALA 21 HB3 0.00 0.05 0.14 -0.04 1.41 1.56 1fyjA12 LYS 22 H 0.00 0.27 -0.74 -0.55 8.42 7.39 1fyjA12 LYS 22 HA 0.00 0.06 0.54 -0.75 4.32 4.16 1fyjA12 LYS 22 HB2 0.00 0.18 0.19 -0.04 1.87 2.21 1fyjA12 LYS 22 HB3 0.00 -0.09 0.16 -0.04 1.79 1.82 1fyjA12 LYS 22 HG2 0.00 -0.05 -0.00 -0.04 1.46 1.37 1fyjA12 LYS 22 HG3 0.00 0.24 0.01 -0.04 1.46 1.67 1fyjA12 LYS 22 HD2 0.00 -0.02 -0.15 -0.04 1.69 1.48 1fyjA12 LYS 22 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 1fyjA12 LYS 22 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1fyjA12 LYS 22 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1fyjA12 LYS 23 H 0.00 0.57 -0.51 -0.55 8.42 7.94 1fyjA12 LYS 23 HA 0.00 0.01 0.34 -0.75 4.32 3.91 1fyjA12 LYS 23 HB2 0.00 0.22 -0.09 -0.04 1.87 1.96 1fyjA12 LYS 23 HB3 0.00 -0.11 0.17 -0.04 1.79 1.82 1fyjA12 LYS 23 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 1fyjA12 LYS 23 HG3 0.00 0.11 -0.27 -0.04 1.46 1.27 1fyjA12 LYS 23 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1fyjA12 LYS 23 HD3 0.00 0.00 -0.06 -0.04 1.68 1.58 1fyjA12 LYS 23 HE2 0.00 -0.05 0.00 -0.04 2.99 2.91 1fyjA12 LYS 23 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 1fyjA12 ALA 24 H 0.00 0.23 -0.46 -0.55 8.40 7.63 1fyjA12 ALA 24 HA 0.00 0.03 0.35 -0.75 4.34 3.98 1fyjA12 ALA 24 HB3 0.00 -0.02 0.02 -0.04 1.41 1.37 1fyjA12 PRO 25 HA 0.00 0.19 0.47 -0.51 4.44 4.59 1fyjA12 PRO 25 HB2 0.00 -0.17 0.11 -0.04 2.28 2.18 1fyjA12 PRO 25 HB3 0.00 0.13 0.16 -0.04 2.02 2.28 1fyjA12 PRO 25 HG2 0.00 -0.16 0.08 -0.04 2.03 1.91 1fyjA12 PRO 25 HG3 0.00 0.12 0.10 -0.04 2.03 2.21 1fyjA12 PRO 25 HD2 0.00 0.06 0.22 -0.04 3.68 3.93 1fyjA12 PRO 25 HD3 0.00 0.23 0.22 -0.04 3.65 4.06 1fyjA12 LYS 26 H 0.00 0.21 0.18 -0.55 8.42 8.26 1fyjA12 LYS 26 HA 0.00 0.11 0.38 -0.75 4.32 4.06 1fyjA12 LYS 26 HB2 0.00 -0.02 0.13 -0.04 1.87 1.94 1fyjA12 LYS 26 HB3 0.00 0.03 0.04 -0.04 1.79 1.82 1fyjA12 LYS 26 HG2 0.00 0.01 0.12 -0.04 1.46 1.56 1fyjA12 LYS 26 HG3 0.00 0.04 0.07 -0.04 1.46 1.53 1fyjA12 LYS 26 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 1fyjA12 LYS 26 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 1fyjA12 LYS 26 HE2 0.00 0.05 0.01 -0.04 2.99 3.01 1fyjA12 LYS 26 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1fyjA12 GLU 27 H 0.00 0.08 -0.30 -0.55 8.60 7.84 1fyjA12 GLU 27 HA 0.00 0.07 0.35 -0.75 4.29 3.96 1fyjA12 GLU 27 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 1fyjA12 GLU 27 HB3 0.00 0.06 -0.01 -0.04 1.99 2.00 1fyjA12 GLU 27 HG2 0.00 0.05 0.03 -0.04 2.34 2.37 1fyjA12 GLU 27 HG3 0.00 -0.08 0.05 -0.04 2.34 2.26 1fyjA12 ASP 28 H 0.00 0.24 -0.33 -0.55 8.40 7.77 1fyjA12 ASP 28 HA 0.00 0.05 0.42 -0.75 4.63 4.34 1fyjA12 ASP 28 HB2 0.00 0.20 0.05 -0.04 2.71 2.92 1fyjA12 ASP 28 HB3 0.00 0.02 -0.04 -0.04 2.70 2.64 1fyjA12 VAL 29 H 0.00 0.33 -0.22 -0.55 8.24 7.81 1fyjA12 VAL 29 HA 0.00 0.06 0.41 -0.75 4.13 3.86 1fyjA12 VAL 29 HB 0.00 0.02 0.15 -0.04 2.12 2.25 1fyjA12 VAL 29 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 1fyjA12 VAL 29 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 1fyjA12 ASP 30 H 0.00 0.66 -0.01 -0.55 8.40 8.51 1fyjA12 ASP 30 HA 0.01 0.02 0.38 -0.75 4.63 4.28 1fyjA12 ASP 30 HB2 0.00 0.06 0.14 -0.04 2.71 2.88 1fyjA12 ASP 30 HB3 0.00 -0.02 0.00 -0.04 2.70 2.64 1fyjA12 ALA 31 H 0.00 0.50 -0.23 -0.55 8.40 8.13 1fyjA12 ALA 31 HA 0.00 0.00 0.41 -0.75 4.34 4.00 1fyjA12 ALA 31 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1fyjA12 ALA 32 H 0.00 0.58 -0.13 -0.55 8.40 8.31 1fyjA12 ALA 32 HA -0.00 -0.01 0.42 -0.75 4.34 4.00 1fyjA12 ALA 32 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1fyjA12 VAL 33 H 0.01 0.73 -0.10 -0.55 8.24 8.33 1fyjA12 VAL 33 HA 0.02 0.00 0.45 -0.75 4.13 3.85 1fyjA12 VAL 33 HB 0.01 0.17 0.15 -0.04 2.12 2.41 1fyjA12 VAL 33 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 1fyjA12 VAL 33 HG23 0.03 -0.02 0.03 -0.04 0.95 0.95 1fyjA12 LYS 34 H 0.01 0.57 -0.26 -0.55 8.42 8.19 1fyjA12 LYS 34 HA 0.01 -0.03 0.40 -0.75 4.32 3.94 1fyjA12 LYS 34 HB2 0.01 0.08 0.16 -0.04 1.87 2.08 1fyjA12 LYS 34 HB3 0.00 0.19 0.21 -0.04 1.79 2.15 1fyjA12 LYS 34 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 1fyjA12 LYS 34 HG3 0.00 -0.05 -0.13 -0.04 1.46 1.25 1fyjA12 LYS 34 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 1fyjA12 LYS 34 HD3 0.01 -0.00 0.07 -0.04 1.68 1.71 1fyjA12 LYS 34 HE2 0.00 0.02 -0.01 -0.04 2.99 2.97 1fyjA12 LYS 34 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1fyjA12 GLN 35 H 0.00 0.48 -0.30 -0.55 8.47 8.11 1fyjA12 GLN 35 HA -0.00 -0.02 0.41 -0.75 4.36 3.99 1fyjA12 GLN 35 HB2 -0.00 0.12 0.19 -0.04 2.15 2.42 1fyjA12 GLN 35 HB3 -0.01 0.12 0.16 -0.04 2.02 2.26 1fyjA12 GLN 35 HG2 -0.02 -0.05 -0.06 -0.04 2.40 2.24 1fyjA12 GLN 35 HG3 -0.01 -0.04 0.07 -0.04 2.39 2.37 1fyjA12 GLN 35 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.89 1fyjA12 GLN 35 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.63 1fyjA12 LEU 36 H -0.01 0.47 -0.14 -0.55 8.37 8.15 1fyjA12 LEU 36 HA -0.06 -0.02 0.45 -0.75 4.35 3.97 1fyjA12 LEU 36 HB2 -0.09 -0.02 0.13 -0.04 1.64 1.61 1fyjA12 LEU 36 HB3 -0.02 0.09 0.10 -0.04 1.64 1.77 1fyjA12 LEU 36 HG 0.04 0.18 0.10 -0.04 1.64 1.92 1fyjA12 LEU 36 HD13 0.14 -0.03 -0.22 -0.04 0.93 0.78 1fyjA12 LEU 36 HD23 0.07 -0.02 0.09 -0.04 0.89 0.98 1fyjA12 LEU 37 H 0.02 0.45 -0.32 -0.55 8.37 7.97 1fyjA12 LEU 37 HA 0.06 -0.03 0.39 -0.75 4.35 4.01 1fyjA12 LEU 37 HB2 0.02 0.32 0.23 -0.04 1.64 2.16 1fyjA12 LEU 37 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 1fyjA12 LEU 37 HG 0.05 -0.06 0.05 -0.04 1.64 1.63 1fyjA12 LEU 37 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1fyjA12 LEU 37 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 1fyjA12 SER 38 H 0.00 0.46 -0.22 -0.55 8.46 8.15 1fyjA12 SER 38 HA 0.01 0.00 0.41 -0.75 4.49 4.15 1fyjA12 SER 38 HB2 -0.00 -0.06 0.09 -0.04 3.95 3.94 1fyjA12 SER 38 HB3 0.00 0.05 0.18 -0.04 3.93 4.12 1fyjA12 LEU 39 H -0.01 0.40 -0.22 -0.55 8.37 7.98 1fyjA12 LEU 39 HA -0.01 0.02 0.45 -0.75 4.35 4.05 1fyjA12 LEU 39 HB2 -0.08 0.20 0.27 -0.04 1.64 1.99 1fyjA12 LEU 39 HB3 -0.06 -0.10 0.01 -0.04 1.64 1.44 1fyjA12 LEU 39 HG -0.03 0.18 0.10 -0.04 1.64 1.85 1fyjA12 LEU 39 HD13 -0.07 0.01 -0.07 -0.04 0.93 0.76 1fyjA12 LEU 39 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 1fyjA12 LYS 40 H 0.01 0.66 0.01 -0.55 8.42 8.54 1fyjA12 LYS 40 HA 0.11 -0.07 0.43 -0.75 4.32 4.03 1fyjA12 LYS 40 HB2 0.19 0.04 0.13 -0.04 1.87 2.19 1fyjA12 LYS 40 HB3 0.09 0.18 0.17 -0.04 1.79 2.18 1fyjA12 LYS 40 HG2 0.06 -0.02 -0.08 -0.04 1.46 1.38 1fyjA12 LYS 40 HG3 0.12 -0.18 0.11 -0.04 1.46 1.47 1fyjA12 LYS 40 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1fyjA12 LYS 40 HD3 0.16 0.06 0.01 -0.04 1.68 1.87 1fyjA12 LYS 40 HE2 0.08 0.02 0.02 -0.04 2.99 3.06 1fyjA12 LYS 40 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 1fyjA12 ALA 41 H 0.04 0.57 -0.40 -0.55 8.40 8.06 1fyjA12 ALA 41 HA 0.04 -0.03 0.38 -0.75 4.34 3.98 1fyjA12 ALA 41 HB3 0.02 0.03 0.13 -0.04 1.41 1.54 1fyjA12 GLU 42 H 0.03 0.46 -0.18 -0.55 8.60 8.36 1fyjA12 GLU 42 HA 0.01 0.03 0.43 -0.75 4.29 4.01 1fyjA12 GLU 42 HB2 0.00 0.19 0.26 -0.04 2.09 2.51 1fyjA12 GLU 42 HB3 -0.03 -0.05 0.07 -0.04 1.99 1.94 1fyjA12 GLU 42 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.32 1fyjA12 GLU 42 HG3 0.00 0.18 0.15 -0.04 2.34 2.63 1fyjA12 TYR 43 H 0.13 0.40 -0.08 -0.55 8.29 8.18 1fyjA12 TYR 43 HA 0.01 0.03 0.42 -0.75 4.56 4.26 1fyjA12 TYR 43 HB2 -0.03 0.10 0.16 -0.04 3.06 3.25 1fyjA12 TYR 43 HB3 -0.01 -0.05 0.03 -0.04 2.98 2.91 1fyjA12 TYR 43 HD2 -0.03 -0.01 -0.03 -0.04 7.15 7.04 1fyjA12 TYR 43 HE2 0.11 -0.03 -0.09 -0.04 6.85 6.80 1fyjA12 LYS 44 H 0.13 0.73 -0.21 -0.55 8.42 8.52 1fyjA12 LYS 44 HA 0.08 -0.33 0.53 -0.75 4.32 3.84 1fyjA12 LYS 44 HB2 0.05 0.03 0.12 -0.04 1.87 2.03 1fyjA12 LYS 44 HB3 0.05 0.28 0.18 -0.04 1.79 2.26 1fyjA12 LYS 44 HG2 0.03 0.05 -0.09 -0.04 1.46 1.41 1fyjA12 LYS 44 HG3 0.03 -0.11 0.11 -0.04 1.46 1.45 1fyjA12 LYS 44 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1fyjA12 LYS 44 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 1fyjA12 LYS 44 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1fyjA12 LYS 44 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1fyjA12 GLU 45 H 0.06 0.44 -0.44 -0.55 8.60 8.11 1fyjA12 GLU 45 HA 0.03 -0.00 0.35 -0.75 4.29 3.91 1fyjA12 GLU 45 HB2 0.02 0.22 0.20 -0.04 2.09 2.49 1fyjA12 GLU 45 HB3 0.01 -0.07 0.04 -0.04 1.99 1.93 1fyjA12 GLU 45 HG2 0.01 -0.07 0.06 -0.04 2.34 2.30 1fyjA12 GLU 45 HG3 0.02 0.31 0.19 -0.04 2.34 2.82 1fyjA12 LYS 46 H 0.07 0.27 -0.24 -0.55 8.42 7.96 1fyjA12 LYS 46 HA 0.03 0.03 0.43 -0.75 4.32 4.06 1fyjA12 LYS 46 HB2 0.13 0.03 0.19 -0.04 1.87 2.17 1fyjA12 LYS 46 HB3 0.07 -0.01 0.02 -0.04 1.79 1.82 1fyjA12 LYS 46 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1fyjA12 LYS 46 HG3 0.01 0.04 0.09 -0.04 1.46 1.56 1fyjA12 LYS 46 HD2 0.04 -0.00 0.07 -0.04 1.69 1.76 1fyjA12 LYS 46 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 1fyjA12 LYS 46 HE2 -0.08 -0.05 0.01 -0.04 2.99 2.83 1fyjA12 LYS 46 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 1fyjA12 THR 47 H 0.09 0.01 -0.05 -0.55 8.28 7.78 1fyjA12 THR 47 HA 0.03 0.14 0.44 -0.75 4.39 4.25 1fyjA12 THR 47 HB 0.04 0.14 -0.28 -0.04 4.32 4.18 1fyjA12 THR 47 HG23 0.06 -0.02 -0.21 -0.04 1.22 1.01 1fyjA12 GLY 48 H 0.06 0.33 0.17 -0.55 8.43 8.44 1fyjA12 GLY 48 HA2 0.03 -0.09 0.43 -0.51 4.01 3.86 1fyjA12 GLY 48 HA3 0.01 0.12 0.49 -0.51 4.01 4.12 1fyjA12 GLN 49 H 0.04 0.08 -0.11 -0.55 8.47 7.94 1fyjA12 GLN 49 HA -0.04 0.19 0.46 -0.75 4.36 4.22 1fyjA12 GLN 49 HB2 -0.28 -0.08 -0.07 -0.04 2.15 1.68 1fyjA12 GLN 49 HB3 -0.45 0.01 -0.06 -0.04 2.02 1.47 1fyjA12 GLN 49 HG2 0.15 -0.10 -0.18 -0.04 2.40 2.24 1fyjA12 GLN 49 HG3 0.44 -0.01 -0.02 -0.04 2.39 2.75 1fyjA12 GLN 49 HE21 0.07 -0.05 -0.03 -0.04 6.97 6.92 1fyjA12 GLN 49 HE22 0.08 0.01 -0.03 -0.04 7.69 7.70 1fyjA12 GLU 50 H -0.08 -0.06 -0.21 -0.55 8.60 7.70 1fyjA12 GLU 50 HA -0.10 -0.08 0.31 -0.75 4.29 3.66 1fyjA12 GLU 50 HB2 -0.17 0.05 -0.05 -0.04 2.09 1.89 1fyjA12 GLU 50 HB3 -0.08 -0.04 -0.07 -0.04 1.99 1.76 1fyjA12 GLU 50 HG2 -0.07 -0.00 -0.84 -0.04 2.34 1.38 1fyjA12 GLU 50 HG3 -0.10 0.10 -0.09 -0.04 2.34 2.21 1fyjA12 TYR 51 H 0.00 -0.03 0.01 -0.55 8.29 7.71 1fyjA12 TYR 51 HA -0.70 -0.00 0.32 -0.75 4.56 3.42 1fyjA12 TYR 51 HB2 -0.57 0.03 0.03 -0.04 3.06 2.51 1fyjA12 TYR 51 HB3 -0.57 -0.09 0.07 -0.04 2.98 2.35 1fyjA12 TYR 51 HD2 -0.11 0.04 -0.05 -0.04 7.15 6.98 1fyjA12 TYR 51 HE2 -0.04 -0.00 -0.04 -0.04 6.85 6.72 1fyjA12 LYS 52 H 0.21 0.02 0.10 -0.55 8.42 8.20 1fyjA12 LYS 52 HA -0.10 0.12 0.38 -0.75 4.32 3.97 1fyjA12 LYS 52 HB2 0.20 0.03 0.00 -0.04 1.87 2.06 1fyjA12 LYS 52 HB3 0.05 -0.09 0.04 -0.04 1.79 1.76 1fyjA12 LYS 52 HG2 0.01 0.01 0.06 -0.04 1.46 1.50 1fyjA12 LYS 52 HG3 0.08 0.06 0.07 -0.04 1.46 1.63 1fyjA12 LYS 52 HD2 0.07 -0.02 0.00 -0.04 1.69 1.71 1fyjA12 LYS 52 HD3 0.03 -0.01 0.00 -0.04 1.68 1.67 1fyjA12 LYS 52 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1fyjA12 LYS 52 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1fyjA12 PRO 53 HA 0.00 0.13 0.44 -0.51 4.44 4.49 1fyjA12 PRO 53 HB2 0.00 0.03 -0.01 -0.04 2.28 2.27 1fyjA12 PRO 53 HB3 -0.04 0.03 0.10 -0.04 2.02 2.07 1fyjA12 PRO 53 HG2 -0.00 0.02 0.08 -0.04 2.03 2.08 1fyjA12 PRO 53 HG3 -0.03 0.05 0.08 -0.04 2.03 2.08 1fyjA12 PRO 53 HD2 -0.02 0.08 0.21 -0.04 3.68 3.91 1fyjA12 PRO 53 HD3 -0.09 0.18 0.18 -0.04 3.65 3.89 1fyjA12 GLY 54 H 0.05 0.09 -0.19 -0.55 8.43 7.83 1fyjA12 GLY 54 HA2 0.05 0.10 0.51 -0.51 4.01 4.17 1fyjA12 GLY 54 HA3 0.05 -0.02 0.30 -0.51 4.01 3.82 1fyjA12 ASN 55 H 0.17 0.19 -0.89 -0.55 8.53 7.46 1fyjA12 ASN 55 HA 0.24 -0.02 0.21 -0.75 4.76 4.43 1fyjA12 ASN 55 HB2 0.10 -0.09 0.04 -0.04 2.88 2.88 1fyjA12 ASN 55 HB3 0.09 -0.05 -0.31 -0.04 2.79 2.48 1fyjA12 ASN 55 HD21 0.05 -0.17 -0.30 -0.04 7.03 6.57 1fyjA12 ASN 55 HD22 0.04 -0.06 -0.08 -0.04 7.74 7.60 1fyjA12 PRO 56 HA -0.11 0.04 0.40 -0.51 4.44 4.26 1fyjA12 PRO 56 HB2 -0.03 -0.00 -0.05 -0.04 2.28 2.16 1fyjA12 PRO 56 HB3 -0.05 -0.06 0.09 -0.04 2.02 1.96 1fyjA12 PRO 56 HG2 0.08 0.08 0.01 -0.04 2.03 2.16 1fyjA12 PRO 56 HG3 0.19 -0.04 -0.11 -0.04 2.03 2.02 1fyjA12 PRO 56 HD2 0.13 0.13 0.12 -0.04 3.68 4.02 1fyjA12 PRO 56 HD3 0.33 0.09 0.01 -0.04 3.65 4.03 1fyjA12 PRO 57 HA -0.01 0.19 0.24 -0.51 4.44 4.35 1fyjA12 PRO 57 HB2 -0.03 0.01 0.07 -0.04 2.28 2.28 1fyjA12 PRO 57 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 1fyjA12 PRO 57 HG2 -0.08 -0.01 0.06 -0.04 2.03 1.96 1fyjA12 PRO 57 HG3 -0.09 0.04 0.06 -0.04 2.03 2.00 1fyjA12 PRO 57 HD2 -0.22 0.02 0.15 -0.04 3.68 3.59 1fyjA12 PRO 57 HD3 -0.15 0.17 0.16 -0.04 3.65 3.78