============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 2 0.840 10.220 20.777 69.398 -99.200 -91.000 TYR 30 0.840 -4.278 17.768 73.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fcaA1 ALA 1 HA 0.11 -0.19 0.18 -0.75 4.34 3.69 1fcaA1 ALA 1 HB3 0.05 0.04 0.06 -0.04 1.41 1.51 1fcaA1 TYR 2 H 0.25 -0.04 0.07 -0.55 8.29 8.02 1fcaA1 TYR 2 HA 0.01 0.26 0.88 -0.75 4.56 4.95 1fcaA1 TYR 2 HB2 0.01 -0.14 -0.03 -0.04 3.06 2.86 1fcaA1 TYR 2 HB3 0.01 -0.02 -0.18 -0.04 2.98 2.74 1fcaA1 TYR 2 HD2 0.00 -0.03 -0.36 -0.04 7.15 6.72 1fcaA1 TYR 2 HE2 0.00 0.17 -0.13 -0.04 6.85 6.85 1fcaA1 VAL 3 H 0.05 0.66 0.25 -0.55 8.24 8.65 1fcaA1 VAL 3 HA 0.07 0.04 0.70 -0.75 4.13 4.18 1fcaA1 VAL 3 HB 0.02 0.06 -0.18 -0.04 2.12 1.98 1fcaA1 VAL 3 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.89 1fcaA1 VAL 3 HG23 0.02 0.03 -0.06 -0.04 0.95 0.90 1fcaA1 ILE 4 H 0.06 0.12 0.10 -0.55 8.25 7.98 1fcaA1 ILE 4 HA 0.06 0.05 0.51 -0.75 4.18 4.05 1fcaA1 ILE 4 HB 0.07 0.17 0.14 -0.04 1.89 2.23 1fcaA1 ILE 4 HG12 0.07 -0.03 -0.18 -0.04 1.49 1.30 1fcaA1 ILE 4 HG13 0.08 -0.10 -0.22 -0.04 1.21 0.93 1fcaA1 ILE 4 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.85 1fcaA1 ILE 4 HD13 0.10 -0.03 -0.33 -0.04 0.88 0.58 1fcaA1 ASN 5 H 0.03 0.44 0.16 -0.55 8.53 8.61 1fcaA1 ASN 5 HD21 0.01 0.09 0.06 -0.04 7.03 7.15 1fcaA1 ASN 5 HD22 0.00 -0.01 0.06 -0.04 7.74 7.74 1fcaA1 ASN 5 HA 0.02 0.21 0.68 -0.75 4.76 4.92 1fcaA1 ASN 5 HB2 0.01 -0.10 0.21 -0.04 2.88 2.96 1fcaA1 ASN 5 HB3 0.01 0.09 0.09 -0.04 2.79 2.93 1fcaA1 GLU 6 H 0.01 0.17 0.16 -0.55 8.60 8.40 1fcaA1 GLU 6 HA 0.02 0.17 0.39 -0.75 4.29 4.12 1fcaA1 GLU 6 HB2 0.01 -0.01 0.11 -0.04 2.09 2.15 1fcaA1 GLU 6 HB3 0.01 0.06 0.11 -0.04 1.99 2.13 1fcaA1 GLU 6 HG2 0.01 0.06 0.04 -0.04 2.34 2.42 1fcaA1 GLU 6 HG3 0.01 -0.07 0.07 -0.04 2.34 2.31 1fcaA1 ALA 7 H 0.01 0.04 -0.33 -0.55 8.40 7.57 1fcaA1 ALA 7 HA 0.01 0.15 0.48 -0.75 4.34 4.22 1fcaA1 ALA 7 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 1fcaA1 CYS 8 H 0.02 0.29 -0.34 -0.55 8.50 7.92 1fcaA1 CYS 8 HA 0.01 -0.16 0.31 -0.75 4.58 3.99 1fcaA1 CYS 8 HB2 0.04 0.05 0.08 -0.04 2.97 3.11 1fcaA1 CYS 8 HB3 0.05 0.19 0.12 -0.04 2.97 3.29 1fcaA1 ILE 9 H -0.01 -0.01 0.20 -0.55 8.25 7.89 1fcaA1 ILE 9 HA 0.02 0.35 0.87 -0.75 4.18 4.67 1fcaA1 ILE 9 HB 0.00 0.04 0.17 -0.04 1.89 2.06 1fcaA1 ILE 9 HG12 -0.02 -0.08 0.12 -0.04 1.49 1.47 1fcaA1 ILE 9 HG13 -0.02 -0.16 -0.09 -0.04 1.21 0.89 1fcaA1 ILE 9 HG23 0.00 0.08 0.00 -0.04 0.93 0.98 1fcaA1 ILE 9 HD13 -0.01 0.03 0.01 -0.04 0.88 0.87 1fcaA1 SER 10 H 0.02 -0.02 -0.18 -0.55 8.46 7.74 1fcaA1 SER 10 HA 0.04 -0.13 0.25 -0.75 4.49 3.89 1fcaA1 SER 10 HB2 0.10 0.25 -0.17 -0.04 3.95 4.08 1fcaA1 SER 10 HB3 0.26 0.01 0.10 -0.04 3.93 4.25 1fcaA1 CYS 11 H -0.11 -0.04 -0.14 -0.55 8.50 7.66 1fcaA1 CYS 11 HA -0.03 0.25 0.48 -0.75 4.58 4.53 1fcaA1 CYS 11 HB2 -0.05 0.12 0.11 -0.04 2.97 3.11 1fcaA1 CYS 11 HB3 -0.05 0.04 0.05 -0.04 2.97 2.96 1fcaA1 GLY 12 H -0.48 -0.08 -0.23 -0.55 8.43 7.10 1fcaA1 GLY 12 HA2 -0.74 -0.05 0.21 -0.51 4.01 2.92 1fcaA1 GLY 12 HA3 -0.09 0.26 0.39 -0.51 4.01 4.06 1fcaA1 ALA 13 H -0.16 0.00 -0.34 -0.55 8.40 7.36 1fcaA1 ALA 13 HA -0.06 0.17 0.21 -0.75 4.34 3.91 1fcaA1 ALA 13 HB3 -0.06 0.03 0.05 -0.04 1.41 1.39 1fcaA1 CYS 14 H -0.15 -0.04 -0.24 -0.55 8.50 7.53 1fcaA1 CYS 14 HA -0.05 0.20 0.44 -0.75 4.58 4.42 1fcaA1 CYS 14 HB2 -0.04 -0.07 -0.06 -0.04 2.97 2.76 1fcaA1 CYS 14 HB3 -0.06 0.11 -0.04 -0.04 2.97 2.93 1fcaA1 GLU 15 H -0.06 0.19 -0.32 -0.55 8.60 7.87 1fcaA1 GLU 15 HA 0.06 -0.05 0.21 -0.75 4.29 3.75 1fcaA1 GLU 15 HB2 0.21 -0.13 0.00 -0.04 2.09 2.13 1fcaA1 GLU 15 HB3 0.08 0.17 0.09 -0.04 1.99 2.28 1fcaA1 GLU 15 HG2 0.06 0.04 -0.16 -0.04 2.34 2.23 1fcaA1 GLU 15 HG3 0.11 0.10 -0.09 -0.04 2.34 2.42 1fcaA1 PRO 16 HA 0.01 0.09 0.44 -0.51 4.44 4.47 1fcaA1 PRO 16 HB2 -0.00 0.05 -0.07 -0.04 2.28 2.22 1fcaA1 PRO 16 HB3 0.00 0.02 0.08 -0.04 2.02 2.07 1fcaA1 PRO 16 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 1fcaA1 PRO 16 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 1fcaA1 PRO 16 HD2 -0.01 0.27 -0.19 -0.04 3.68 3.71 1fcaA1 PRO 16 HD3 0.01 0.12 0.07 -0.04 3.65 3.82 1fcaA1 GLU 17 H -0.01 0.26 -0.59 -0.55 8.60 7.71 1fcaA1 GLU 17 HA -0.01 0.18 0.49 -0.75 4.29 4.19 1fcaA1 GLU 17 HB2 -0.03 0.02 0.00 -0.04 2.09 2.04 1fcaA1 GLU 17 HB3 -0.03 -0.08 -0.01 -0.04 1.99 1.84 1fcaA1 GLU 17 HG2 -0.02 0.11 -0.04 -0.04 2.34 2.35 1fcaA1 GLU 17 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.23 1fcaA1 CYS 18 H -0.01 0.37 -0.20 -0.55 8.50 8.12 1fcaA1 CYS 18 HA -0.04 -0.02 0.51 -0.75 4.58 4.28 1fcaA1 CYS 18 HB2 -0.01 0.04 0.08 -0.04 2.97 3.04 1fcaA1 CYS 18 HB3 -0.00 0.14 0.19 -0.04 2.97 3.26 1fcaA1 PRO 19 HA -0.01 0.19 0.38 -0.51 4.44 4.49 1fcaA1 PRO 19 HB2 -0.01 0.06 0.06 -0.04 2.28 2.34 1fcaA1 PRO 19 HB3 -0.02 0.09 0.13 -0.04 2.02 2.18 1fcaA1 PRO 19 HG2 -0.03 -0.03 0.10 -0.04 2.03 2.03 1fcaA1 PRO 19 HG3 -0.03 0.05 0.11 -0.04 2.03 2.12 1fcaA1 PRO 19 HD2 -0.05 -0.12 0.28 -0.04 3.68 3.75 1fcaA1 PRO 19 HD3 -0.04 0.35 0.31 -0.04 3.65 4.23 1fcaA1 VAL 20 H -0.02 -0.07 -0.33 -0.55 8.24 7.27 1fcaA1 VAL 20 HA -0.00 0.31 0.86 -0.75 4.13 4.54 1fcaA1 VAL 20 HB -0.00 0.09 0.11 -0.04 2.12 2.27 1fcaA1 VAL 20 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.83 1fcaA1 VAL 20 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 1fcaA1 ASP 21 H -0.00 0.34 -0.31 -0.55 8.40 7.87 1fcaA1 ASP 21 HA 0.01 0.08 0.33 -0.75 4.63 4.30 1fcaA1 ASP 21 HB2 0.00 0.13 -0.03 -0.04 2.71 2.76 1fcaA1 ASP 21 HB3 0.01 -0.01 0.15 -0.04 2.70 2.81 1fcaA1 ALA 22 H 0.00 -0.06 -0.23 -0.55 8.40 7.56 1fcaA1 ALA 22 HA 0.01 0.26 0.65 -0.75 4.34 4.51 1fcaA1 ALA 22 HB3 0.01 -0.01 0.00 -0.04 1.41 1.36 1fcaA1 ILE 23 H 0.02 0.09 -0.18 -0.55 8.25 7.64 1fcaA1 ILE 23 HA 0.05 0.35 0.95 -0.75 4.18 4.77 1fcaA1 ILE 23 HB 0.06 0.07 -0.01 -0.04 1.89 1.97 1fcaA1 ILE 23 HG12 0.05 0.03 -0.24 -0.04 1.49 1.28 1fcaA1 ILE 23 HG13 0.02 -0.15 -0.18 -0.04 1.21 0.86 1fcaA1 ILE 23 HG23 0.19 -0.02 -0.25 -0.04 0.93 0.81 1fcaA1 ILE 23 HD13 0.01 0.01 -0.20 -0.04 0.88 0.65 1fcaA1 SER 24 H 0.04 0.54 0.33 -0.55 8.46 8.82 1fcaA1 SER 24 HA 0.00 0.15 0.66 -0.75 4.49 4.55 1fcaA1 SER 24 HB2 -0.06 0.01 0.12 -0.04 3.95 3.99 1fcaA1 SER 24 HB3 -0.01 0.09 -0.11 -0.04 3.93 3.86 1fcaA1 GLN 25 H -0.20 0.17 0.14 -0.55 8.47 8.04 1fcaA1 GLN 25 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 1fcaA1 GLN 25 HE22 -0.06 -0.00 -0.06 -0.04 7.69 7.53 1fcaA1 GLN 25 HA -1.35 -0.04 0.62 -0.75 4.36 2.83 1fcaA1 GLN 25 HB2 -0.41 -0.02 0.10 -0.04 2.15 1.78 1fcaA1 GLN 25 HB3 -0.22 0.02 0.11 -0.04 2.02 1.89 1fcaA1 GLN 25 HG2 -0.22 0.10 -0.18 -0.04 2.40 2.06 1fcaA1 GLN 25 HG3 -0.52 -0.06 0.02 -0.04 2.39 1.78 1fcaA1 GLY 26 H -0.35 0.14 0.07 -0.55 8.43 7.75 1fcaA1 GLY 26 HA2 -0.10 0.17 0.82 -0.51 4.01 4.39 1fcaA1 GLY 26 HA3 -0.08 0.10 0.35 -0.51 4.01 3.86 1fcaA1 GLY 27 H -0.04 0.13 0.13 -0.55 8.43 8.11 1fcaA1 GLY 27 HA2 -0.03 0.07 0.76 -0.51 4.01 4.31 1fcaA1 GLY 27 HA3 -0.02 0.04 0.35 -0.51 4.01 3.88 1fcaA1 SER 28 H -0.00 0.15 0.15 -0.55 8.46 8.21 1fcaA1 SER 28 HA 0.02 0.02 0.32 -0.75 4.49 4.09 1fcaA1 SER 28 HB2 0.02 0.01 -0.15 -0.04 3.95 3.79 1fcaA1 SER 28 HB3 0.01 -0.06 -0.26 -0.04 3.93 3.57 1fcaA1 ARG 29 H 0.01 0.41 -0.55 -0.55 8.46 7.78 1fcaA1 ARG 29 HA 0.12 -0.02 -0.34 -0.75 4.34 3.34 1fcaA1 ARG 29 HB2 0.09 -0.08 0.10 -0.04 1.90 1.97 1fcaA1 ARG 29 HB3 0.06 0.14 0.24 -0.04 1.80 2.20 1fcaA1 ARG 29 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.61 1fcaA1 ARG 29 HG3 0.04 0.03 -0.12 -0.04 1.67 1.57 1fcaA1 ARG 29 HD2 0.04 0.17 -0.08 -0.04 3.22 3.31 1fcaA1 ARG 29 HD3 0.04 0.06 -0.16 -0.04 3.22 3.11 1fcaA1 TYR 30 H 0.33 -0.01 0.05 -0.55 8.29 8.11 1fcaA1 TYR 30 HA 0.01 0.11 0.77 -0.75 4.56 4.69 1fcaA1 TYR 30 HB2 0.01 -0.11 0.06 -0.04 3.06 2.98 1fcaA1 TYR 30 HB3 0.01 0.04 -0.04 -0.04 2.98 2.95 1fcaA1 TYR 30 HD2 0.00 -0.03 -0.16 -0.04 7.15 6.93 1fcaA1 TYR 30 HE2 0.00 0.13 -0.09 -0.04 6.85 6.85 1fcaA1 VAL 31 H 0.03 0.64 0.31 -0.55 8.24 8.67 1fcaA1 VAL 31 HA 0.05 0.24 1.12 -0.75 4.13 4.79 1fcaA1 VAL 31 HB 0.01 0.01 -0.30 -0.04 2.12 1.79 1fcaA1 VAL 31 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 1fcaA1 VAL 31 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.77 1fcaA1 ILE 32 H 0.04 0.17 0.18 -0.55 8.25 8.10 1fcaA1 ILE 32 HA 0.04 0.23 0.76 -0.75 4.18 4.46 1fcaA1 ILE 32 HB 0.06 0.07 0.10 -0.04 1.89 2.09 1fcaA1 ILE 32 HG12 0.05 -0.00 -0.22 -0.04 1.49 1.27 1fcaA1 ILE 32 HG13 0.07 -0.09 -0.27 -0.04 1.21 0.88 1fcaA1 ILE 32 HG23 0.05 -0.02 -0.27 -0.04 0.93 0.65 1fcaA1 ILE 32 HD13 0.10 -0.04 -0.37 -0.04 0.88 0.53 1fcaA1 ASP 33 H 0.02 0.66 0.31 -0.55 8.40 8.84 1fcaA1 ASP 33 HA 0.01 0.09 0.74 -0.75 4.63 4.72 1fcaA1 ASP 33 HB2 0.01 0.11 0.15 -0.04 2.71 2.93 1fcaA1 ASP 33 HB3 0.01 -0.00 0.32 -0.04 2.70 2.99 1fcaA1 ALA 34 H 0.02 0.30 0.20 -0.55 8.40 8.38 1fcaA1 ALA 34 HA 0.03 0.05 0.47 -0.75 4.34 4.15 1fcaA1 ALA 34 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 1fcaA1 ASP 35 H 0.01 0.03 -0.25 -0.55 8.40 7.64 1fcaA1 ASP 35 HA 0.01 0.24 0.74 -0.75 4.63 4.86 1fcaA1 ASP 35 HB2 0.01 -0.03 0.03 -0.04 2.71 2.67 1fcaA1 ASP 35 HB3 0.01 0.05 0.13 -0.04 2.70 2.85 1fcaA1 THR 36 H 0.01 0.14 -0.39 -0.55 8.28 7.50 1fcaA1 THR 36 HA 0.01 0.22 0.81 -0.75 4.39 4.67 1fcaA1 THR 36 HB 0.01 -0.01 0.08 -0.04 4.32 4.35 1fcaA1 THR 36 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.10 1fcaA1 CYS 37 H 0.02 0.22 0.13 -0.55 8.50 8.32 1fcaA1 CYS 37 HA 0.00 -0.12 0.36 -0.75 4.58 4.06 1fcaA1 CYS 37 HB2 0.03 0.05 0.10 -0.04 2.97 3.11 1fcaA1 CYS 37 HB3 0.05 0.16 0.20 -0.04 2.97 3.34 1fcaA1 ILE 38 H -0.01 -0.02 0.18 -0.55 8.25 7.85 1fcaA1 ILE 38 HA 0.02 0.36 0.92 -0.75 4.18 4.73 1fcaA1 ILE 38 HB 0.00 0.02 0.19 -0.04 1.89 2.07 1fcaA1 ILE 38 HG12 -0.01 0.08 0.03 -0.04 1.49 1.55 1fcaA1 ILE 38 HG13 -0.01 -0.07 0.12 -0.04 1.21 1.20 1fcaA1 ILE 38 HG23 0.01 0.09 -0.08 -0.04 0.93 0.90 1fcaA1 ILE 38 HD13 -0.02 -0.06 -0.06 -0.04 0.88 0.70 1fcaA1 ASP 39 H 0.03 -0.01 -0.18 -0.55 8.40 7.69 1fcaA1 ASP 39 HA 0.12 -0.10 0.21 -0.75 4.63 4.10 1fcaA1 ASP 39 HB2 0.08 0.22 -0.26 -0.04 2.71 2.71 1fcaA1 ASP 39 HB3 0.18 -0.01 0.12 -0.04 2.70 2.96 1fcaA1 CYS 40 H -0.10 -0.06 -0.18 -0.55 8.50 7.61 1fcaA1 CYS 40 HA -0.03 0.26 0.37 -0.75 4.58 4.43 1fcaA1 CYS 40 HB2 -0.05 0.11 0.11 -0.04 2.97 3.10 1fcaA1 CYS 40 HB3 -0.05 0.08 0.05 -0.04 2.97 3.00 1fcaA1 GLY 41 H -0.48 -0.05 -0.27 -0.55 8.43 7.08 1fcaA1 GLY 41 HA2 -0.58 -0.02 0.19 -0.51 4.01 3.09 1fcaA1 GLY 41 HA3 -0.06 0.28 0.47 -0.51 4.01 4.19 1fcaA1 ALA 42 H -0.16 0.04 -0.35 -0.55 8.40 7.38 1fcaA1 ALA 42 HA -0.06 0.17 0.28 -0.75 4.34 3.99 1fcaA1 ALA 42 HB3 -0.06 0.03 0.03 -0.04 1.41 1.37 1fcaA1 CYS 43 H -0.14 0.00 -0.22 -0.55 8.50 7.59 1fcaA1 CYS 43 HA -0.05 0.13 0.28 -0.75 4.58 4.18 1fcaA1 CYS 43 HB2 -0.03 -0.00 -0.15 -0.04 2.97 2.75 1fcaA1 CYS 43 HB3 -0.06 0.04 -0.05 -0.04 2.97 2.86 1fcaA1 ALA 44 H -0.07 0.09 -0.36 -0.55 8.40 7.51 1fcaA1 ALA 44 HA 0.03 -0.01 0.51 -0.75 4.34 4.12 1fcaA1 ALA 44 HB3 0.12 0.07 0.05 -0.04 1.41 1.61 1fcaA1 GLY 45 H -0.02 0.28 -0.26 -0.55 8.43 7.89 1fcaA1 GLY 45 HA2 0.00 0.06 0.36 -0.51 4.01 3.92 1fcaA1 GLY 45 HA3 -0.01 0.05 0.26 -0.51 4.01 3.80 1fcaA1 VAL 46 H -0.02 0.24 -0.34 -0.55 8.24 7.56 1fcaA1 VAL 46 HA -0.02 0.24 0.87 -0.75 4.13 4.46 1fcaA1 VAL 46 HB -0.03 -0.05 0.04 -0.04 2.12 2.05 1fcaA1 VAL 46 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.81 1fcaA1 VAL 46 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 1fcaA1 CYS 47 H -0.01 0.32 -0.41 -0.55 8.50 7.85 1fcaA1 CYS 47 HA -0.04 0.05 0.70 -0.75 4.58 4.54 1fcaA1 CYS 47 HB2 -0.01 0.13 0.12 -0.04 2.97 3.16 1fcaA1 CYS 47 HB3 0.00 0.15 0.25 -0.04 2.97 3.33 1fcaA1 PRO 48 HA -0.01 0.18 0.42 -0.51 4.44 4.53 1fcaA1 PRO 48 HB2 -0.01 0.06 0.02 -0.04 2.28 2.31 1fcaA1 PRO 48 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 1fcaA1 PRO 48 HG2 -0.02 -0.05 0.09 -0.04 2.03 2.01 1fcaA1 PRO 48 HG3 -0.03 0.06 0.09 -0.04 2.03 2.11 1fcaA1 PRO 48 HD2 -0.04 -0.10 0.29 -0.04 3.68 3.79 1fcaA1 PRO 48 HD3 -0.03 0.36 0.26 -0.04 3.65 4.19 1fcaA1 VAL 49 H -0.01 -0.03 -0.23 -0.55 8.24 7.41 1fcaA1 VAL 49 HA -0.00 0.29 0.79 -0.75 4.13 4.46 1fcaA1 VAL 49 HB 0.00 0.07 0.06 -0.04 2.12 2.20 1fcaA1 VAL 49 HG13 -0.00 0.02 -0.07 -0.04 0.97 0.87 1fcaA1 VAL 49 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.74 1fcaA1 ASP 50 H 0.00 0.26 -0.44 -0.55 8.40 7.67 1fcaA1 ASP 50 HA 0.02 0.08 0.31 -0.75 4.63 4.29 1fcaA1 ASP 50 HB2 0.01 0.05 -0.17 -0.04 2.71 2.56 1fcaA1 ASP 50 HB3 0.01 0.08 -0.01 -0.04 2.70 2.74 1fcaA1 ALA 51 H 0.01 -0.09 -0.26 -0.55 8.40 7.52 1fcaA1 ALA 51 HA 0.02 0.20 0.56 -0.75 4.34 4.36 1fcaA1 ALA 51 HB3 0.02 -0.02 -0.08 -0.04 1.41 1.29 1fcaA1 PRO 52 HA 0.11 0.18 0.43 -0.51 4.44 4.65 1fcaA1 PRO 52 HB2 0.19 -0.02 -0.11 -0.04 2.28 2.30 1fcaA1 PRO 52 HB3 0.17 -0.04 -0.18 -0.04 2.02 1.93 1fcaA1 PRO 52 HG2 0.03 0.05 -0.42 -0.04 2.03 1.65 1fcaA1 PRO 52 HG3 0.05 -0.00 -0.16 -0.04 2.03 1.88 1fcaA1 PRO 52 HD2 0.05 0.16 -0.02 -0.04 3.68 3.82 1fcaA1 PRO 52 HD3 0.02 -0.07 0.06 -0.04 3.65 3.62 1fcaA1 VAL 53 H 0.04 0.62 0.36 -0.55 8.24 8.72 1fcaA1 VAL 53 HA -0.10 0.19 0.91 -0.75 4.13 4.37 1fcaA1 VAL 53 HB -0.10 0.06 0.03 -0.04 2.12 2.07 1fcaA1 VAL 53 HG13 -0.01 0.03 -0.16 -0.04 0.97 0.78 1fcaA1 VAL 53 HG23 -0.04 0.01 0.01 -0.04 0.95 0.89 1fcaA1 GLN 54 H -0.46 0.16 0.13 -0.55 8.47 7.75 1fcaA1 GLN 54 HE21 0.05 0.03 -0.01 -0.04 6.97 7.00 1fcaA1 GLN 54 HE22 -0.07 -0.06 0.00 -0.04 7.69 7.53 1fcaA1 GLN 54 HA -0.81 0.04 0.63 -0.75 4.36 3.47 1fcaA1 GLN 54 HB2 -0.71 -0.07 0.10 -0.04 2.15 1.42 1fcaA1 GLN 54 HB3 -0.27 -0.01 0.13 -0.04 2.02 1.83 1fcaA1 GLN 54 HG2 -0.14 0.06 -0.14 -0.04 2.40 2.15 1fcaA1 GLN 54 HG3 -0.22 0.10 -0.00 -0.04 2.39 2.22 1fcaA1 ALA 55 H -0.15 0.61 0.34 -0.55 8.40 8.65 1fcaA1 ALA 55 HA -0.07 0.19 0.70 -0.75 4.34 4.40 1fcaA1 ALA 55 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33