============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 38 1.000 -6.242 -3.418 -16.369 -99.200 -91.000 PHE 52 1.000 -24.526 -22.098 -18.319 -99.200 -91.000 TRP 67 1.040 -21.676 -15.593 -19.865 -99.200 -91.000 TRP6 67 1.020 -23.920 -16.274 -19.987 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fvlA13 GLY 1 HA2 0.00 -0.01 0.10 -0.51 4.01 3.59 1fvlA13 GLY 1 HA3 0.00 -0.03 0.18 -0.51 4.01 3.65 1fvlA13 GLU 2 H 0.00 0.16 0.00 -0.55 8.60 8.21 1fvlA13 GLU 2 HA 0.00 0.05 0.58 -0.75 4.29 4.16 1fvlA13 GLU 2 HB2 0.00 0.02 0.16 -0.04 2.09 2.22 1fvlA13 GLU 2 HB3 0.00 0.01 0.04 -0.04 1.99 1.99 1fvlA13 GLU 2 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1fvlA13 GLU 2 HG3 0.00 0.00 -0.02 -0.04 2.34 2.28 1fvlA13 GLU 3 H 0.00 0.21 0.20 -0.55 8.60 8.47 1fvlA13 GLU 3 HA 0.00 -0.02 0.31 -0.75 4.29 3.83 1fvlA13 GLU 3 HB2 0.00 0.22 0.03 -0.04 2.09 2.30 1fvlA13 GLU 3 HB3 0.00 -0.03 0.13 -0.04 1.99 2.05 1fvlA13 GLU 3 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 1fvlA13 GLU 3 HG3 0.00 -0.01 0.04 -0.04 2.34 2.34 1fvlA13 CYS 4 H 0.00 0.21 -0.14 -0.55 8.50 8.02 1fvlA13 CYS 4 HA -0.00 0.35 0.76 -0.75 4.58 4.94 1fvlA13 CYS 4 HB2 0.00 -0.08 -0.12 -0.04 2.97 2.73 1fvlA13 CYS 4 HB3 0.00 -0.03 0.06 -0.04 2.97 2.95 1fvlA13 ASP 5 H -0.00 0.22 0.19 -0.55 8.40 8.26 1fvlA13 ASP 5 HA 0.00 0.26 0.86 -0.75 4.63 5.00 1fvlA13 ASP 5 HB2 0.00 0.06 -0.06 -0.04 2.71 2.66 1fvlA13 ASP 5 HB3 -0.00 -0.15 0.16 -0.04 2.70 2.66 1fvlA13 CYS 6 H 0.00 0.15 -0.26 -0.55 8.50 7.84 1fvlA13 CYS 6 HA 0.00 0.12 0.74 -0.75 4.58 4.69 1fvlA13 CYS 6 HB2 -0.00 -0.02 0.01 -0.04 2.97 2.92 1fvlA13 CYS 6 HB3 -0.01 -0.02 -0.03 -0.04 2.97 2.87 1fvlA13 GLY 7 H 0.00 0.24 -0.05 -0.55 8.43 8.07 1fvlA13 GLY 7 HA2 0.00 0.07 0.28 -0.51 4.01 3.86 1fvlA13 GLY 7 HA3 0.00 0.16 0.64 -0.51 4.01 4.30 1fvlA13 SER 8 H 0.00 0.08 -0.05 -0.55 8.46 7.94 1fvlA13 SER 8 HA 0.00 0.22 0.57 -0.75 4.49 4.53 1fvlA13 SER 8 HB2 0.00 -0.04 -0.05 -0.04 3.95 3.82 1fvlA13 SER 8 HB3 0.00 -0.04 -0.08 -0.04 3.93 3.77 1fvlA13 PRO 9 HA -0.00 0.17 0.57 -0.51 4.44 4.67 1fvlA13 PRO 9 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.26 1fvlA13 PRO 9 HB3 -0.00 0.09 0.09 -0.04 2.02 2.17 1fvlA13 PRO 9 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 1fvlA13 PRO 9 HG3 0.00 0.09 0.09 -0.04 2.03 2.18 1fvlA13 PRO 9 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 1fvlA13 PRO 9 HD3 0.00 0.25 0.26 -0.04 3.65 4.12 1fvlA13 SER 10 H -0.00 0.13 -0.07 -0.55 8.46 7.98 1fvlA13 SER 10 HA -0.00 0.18 0.43 -0.75 4.49 4.34 1fvlA13 SER 10 HB2 -0.00 0.03 0.16 -0.04 3.95 4.09 1fvlA13 SER 10 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 1fvlA13 ASN 11 H -0.00 0.34 -1.04 -0.55 8.53 7.27 1fvlA13 ASN 11 HA -0.00 0.20 0.81 -0.75 4.76 5.01 1fvlA13 ASN 11 HB2 -0.00 -0.04 -0.10 -0.04 2.88 2.70 1fvlA13 ASN 11 HB3 -0.01 0.05 0.02 -0.04 2.79 2.82 1fvlA13 ASN 11 HD21 -0.01 0.27 -0.29 -0.04 7.03 6.96 1fvlA13 ASN 11 HD22 -0.00 -0.08 -0.15 -0.04 7.74 7.47 1fvlA13 PRO 12 HA -0.01 0.16 0.40 -0.51 4.44 4.48 1fvlA13 PRO 12 HB2 -0.01 0.03 0.00 -0.04 2.28 2.27 1fvlA13 PRO 12 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 1fvlA13 PRO 12 HG2 -0.01 0.01 0.04 -0.04 2.03 2.04 1fvlA13 PRO 12 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 1fvlA13 PRO 12 HD2 -0.01 0.02 0.22 -0.04 3.68 3.88 1fvlA13 PRO 12 HD3 -0.00 0.42 0.30 -0.04 3.65 4.32 1fvlA13 CYS 13 H -0.01 0.01 -0.29 -0.55 8.50 7.66 1fvlA13 CYS 13 HA -0.02 0.15 0.59 -0.75 4.58 4.54 1fvlA13 CYS 13 HB2 -0.02 0.01 0.09 -0.04 2.97 3.01 1fvlA13 CYS 13 HB3 -0.03 0.05 0.14 -0.04 2.97 3.09 1fvlA13 CYS 14 H -0.01 0.11 -0.40 -0.55 8.50 7.65 1fvlA13 CYS 14 HA -0.01 0.04 0.58 -0.75 4.58 4.43 1fvlA13 CYS 14 HB2 -0.01 -0.12 -0.10 -0.04 2.97 2.70 1fvlA13 CYS 14 HB3 -0.01 0.16 -0.17 -0.04 2.97 2.91 1fvlA13 ASP 15 H -0.01 0.15 -0.18 -0.55 8.40 7.82 1fvlA13 ASP 15 HA -0.01 0.16 0.68 -0.75 4.63 4.70 1fvlA13 ASP 15 HB2 -0.01 0.07 0.13 -0.04 2.71 2.86 1fvlA13 ASP 15 HB3 -0.01 0.00 0.14 -0.04 2.70 2.80 1fvlA13 ALA 16 H -0.00 0.21 0.17 -0.55 8.40 8.23 1fvlA13 ALA 16 HA -0.00 0.15 0.34 -0.75 4.34 4.07 1fvlA13 ALA 16 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 1fvlA13 ALA 17 H -0.00 0.00 -0.08 -0.55 8.40 7.77 1fvlA13 ALA 17 HA -0.00 0.13 0.40 -0.75 4.34 4.12 1fvlA13 ALA 17 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.43 1fvlA13 THR 18 H -0.00 -0.03 -0.16 -0.55 8.28 7.54 1fvlA13 THR 18 HA -0.00 0.18 0.62 -0.75 4.39 4.44 1fvlA13 THR 18 HB -0.00 0.01 0.07 -0.04 4.32 4.35 1fvlA13 THR 18 HG23 -0.00 0.03 0.05 -0.04 1.22 1.25 1fvlA13 CYS 19 H -0.00 0.11 -0.44 -0.55 8.50 7.62 1fvlA13 CYS 19 HA -0.00 0.02 0.26 -0.75 4.58 4.10 1fvlA13 CYS 19 HB2 -0.00 0.03 -0.29 -0.04 2.97 2.68 1fvlA13 CYS 19 HB3 -0.00 0.41 0.08 -0.04 2.97 3.42 1fvlA13 LYS 20 H -0.00 0.01 -0.48 -0.55 8.42 7.39 1fvlA13 LYS 20 HA -0.00 -0.18 0.88 -0.75 4.32 4.27 1fvlA13 LYS 20 HB2 -0.00 0.45 -0.15 -0.04 1.87 2.13 1fvlA13 LYS 20 HB3 -0.00 -0.06 -0.07 -0.04 1.79 1.62 1fvlA13 LYS 20 HG2 -0.00 -0.21 -0.00 -0.04 1.46 1.21 1fvlA13 LYS 20 HG3 -0.00 0.02 -0.17 -0.04 1.46 1.28 1fvlA13 LYS 20 HD2 -0.00 -0.05 -0.11 -0.04 1.69 1.49 1fvlA13 LYS 20 HD3 -0.00 0.15 -0.39 -0.04 1.68 1.40 1fvlA13 LYS 20 HE2 -0.00 -0.10 -0.03 -0.04 2.99 2.82 1fvlA13 LYS 20 HE3 -0.00 -0.06 -0.07 -0.04 2.99 2.82 1fvlA13 LEU 21 H -0.01 0.07 0.05 -0.55 8.37 7.94 1fvlA13 LEU 21 HA -0.01 -0.13 0.41 -0.75 4.35 3.86 1fvlA13 LEU 21 HB2 -0.03 0.13 -0.04 -0.04 1.64 1.66 1fvlA13 LEU 21 HB3 -0.02 -0.06 0.00 -0.04 1.64 1.52 1fvlA13 LEU 21 HG -0.01 -0.06 0.02 -0.04 1.64 1.55 1fvlA13 LEU 21 HD13 -0.03 0.04 -0.37 -0.04 0.93 0.54 1fvlA13 LEU 21 HD23 -0.02 0.00 0.01 -0.04 0.89 0.85 1fvlA13 ARG 22 H -0.02 0.08 0.19 -0.55 8.46 8.17 1fvlA13 ARG 22 HA -0.01 0.16 0.55 -0.75 4.34 4.29 1fvlA13 ARG 22 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.89 1fvlA13 ARG 22 HB3 -0.01 0.12 -0.01 -0.04 1.80 1.86 1fvlA13 ARG 22 HG2 -0.01 0.04 0.07 -0.04 1.67 1.73 1fvlA13 ARG 22 HG3 -0.01 -0.01 0.03 -0.04 1.67 1.64 1fvlA13 ARG 22 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1fvlA13 ARG 22 HD3 -0.01 0.03 0.02 -0.04 3.22 3.23 1fvlA13 PRO 23 HA -0.02 0.09 0.56 -0.51 4.44 4.56 1fvlA13 PRO 23 HB2 -0.01 0.03 0.04 -0.04 2.28 2.30 1fvlA13 PRO 23 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1fvlA13 PRO 23 HG2 -0.01 0.02 0.13 -0.04 2.03 2.14 1fvlA13 PRO 23 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 1fvlA13 PRO 23 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 1fvlA13 PRO 23 HD3 -0.01 0.15 0.22 -0.04 3.65 3.97 1fvlA13 GLY 24 H -0.03 0.26 0.17 -0.55 8.43 8.29 1fvlA13 GLY 24 HA2 -0.02 -0.01 0.42 -0.51 4.01 3.89 1fvlA13 GLY 24 HA3 -0.02 0.10 0.36 -0.51 4.01 3.94 1fvlA13 ALA 25 H -0.04 0.30 0.13 -0.55 8.40 8.24 1fvlA13 ALA 25 HA -0.07 0.25 0.97 -0.75 4.34 4.73 1fvlA13 ALA 25 HB3 -0.07 0.03 0.06 -0.04 1.41 1.40 1fvlA13 GLN 26 H -0.20 0.30 0.21 -0.55 8.47 8.24 1fvlA13 GLN 26 HA -0.18 0.13 0.65 -0.75 4.36 4.21 1fvlA13 GLN 26 HB2 -0.51 -0.03 0.18 -0.04 2.15 1.75 1fvlA13 GLN 26 HB3 -1.41 -0.03 -0.07 -0.04 2.02 0.46 1fvlA13 GLN 26 HG2 -0.07 -0.01 0.03 -0.04 2.40 2.30 1fvlA13 GLN 26 HG3 -0.07 0.01 0.03 -0.04 2.39 2.33 1fvlA13 GLN 26 HE21 -0.02 0.04 -0.11 -0.04 6.97 6.84 1fvlA13 GLN 26 HE22 0.00 -0.02 -0.06 -0.04 7.69 7.57 1fvlA13 CYS 27 H -0.23 0.29 -0.15 -0.55 8.50 7.86 1fvlA13 CYS 27 HA -0.10 0.13 0.26 -0.75 4.58 4.12 1fvlA13 CYS 27 HB2 -0.04 -0.01 -0.01 -0.04 2.97 2.87 1fvlA13 CYS 27 HB3 -0.10 0.15 -0.00 -0.04 2.97 2.98 1fvlA13 ALA 28 H -0.03 0.18 0.13 -0.55 8.40 8.13 1fvlA13 ALA 28 HA -0.04 0.14 0.65 -0.75 4.34 4.34 1fvlA13 ALA 28 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.32 1fvlA13 ASP 29 H -0.01 0.22 0.20 -0.55 8.40 8.26 1fvlA13 ASP 29 HA 0.00 0.20 0.70 -0.75 4.63 4.78 1fvlA13 ASP 29 HB2 0.01 0.02 0.06 -0.04 2.71 2.75 1fvlA13 ASP 29 HB3 0.00 -0.05 -0.24 -0.04 2.70 2.37 1fvlA13 GLY 30 H 0.02 0.30 0.19 -0.55 8.43 8.40 1fvlA13 GLY 30 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 1fvlA13 GLY 30 HA3 0.04 0.17 0.69 -0.51 4.01 4.41 1fvlA13 LEU 31 H 0.04 0.21 0.18 -0.55 8.37 8.25 1fvlA13 LEU 31 HA 0.03 0.15 0.68 -0.75 4.35 4.46 1fvlA13 LEU 31 HB2 0.03 -0.04 0.13 -0.04 1.64 1.72 1fvlA13 LEU 31 HB3 0.03 0.05 0.13 -0.04 1.64 1.81 1fvlA13 LEU 31 HG 0.03 -0.10 0.01 -0.04 1.64 1.53 1fvlA13 LEU 31 HD13 0.03 0.04 0.08 -0.04 0.93 1.03 1fvlA13 LEU 31 HD23 0.02 0.04 0.09 -0.04 0.89 1.00 1fvlA13 CYS 32 H 0.06 0.21 -0.09 -0.55 8.50 8.13 1fvlA13 CYS 32 HA 0.06 0.20 0.77 -0.75 4.58 4.86 1fvlA13 CYS 32 HB2 0.06 0.01 -0.07 -0.04 2.97 2.93 1fvlA13 CYS 32 HB3 0.05 -0.02 0.28 -0.04 2.97 3.23 1fvlA13 CYS 33 H 0.06 0.37 -0.67 -0.55 8.50 7.72 1fvlA13 CYS 33 HA 0.11 0.21 0.83 -0.75 4.58 4.98 1fvlA13 CYS 33 HB2 0.10 -0.02 -0.39 -0.04 2.97 2.61 1fvlA13 CYS 33 HB3 0.04 -0.12 -0.55 -0.04 2.97 2.30 1fvlA13 ASP 34 H 0.03 0.74 0.04 -0.55 8.40 8.66 1fvlA13 ASP 34 HA 0.01 0.13 0.65 -0.75 4.63 4.67 1fvlA13 ASP 34 HB2 0.03 0.01 -0.33 -0.04 2.71 2.38 1fvlA13 ASP 34 HB3 0.02 0.04 -0.24 -0.04 2.70 2.48 1fvlA13 GLN 35 H -0.00 0.15 0.08 -0.55 8.47 8.16 1fvlA13 GLN 35 HA -0.01 0.02 0.31 -0.75 4.36 3.93 1fvlA13 GLN 35 HB2 -0.01 0.05 0.13 -0.04 2.15 2.28 1fvlA13 GLN 35 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.03 1fvlA13 GLN 35 HG2 0.01 -0.10 -0.45 -0.04 2.40 1.81 1fvlA13 GLN 35 HG3 -0.00 0.28 -0.56 -0.04 2.39 2.07 1fvlA13 GLN 35 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1fvlA13 GLN 35 HE22 0.02 0.08 -0.15 -0.04 7.69 7.60 1fvlA13 CYS 36 H -0.03 0.03 -0.36 -0.55 8.50 7.60 1fvlA13 CYS 36 HA -0.05 0.14 0.35 -0.75 4.58 4.27 1fvlA13 CYS 36 HB2 -0.04 0.12 -0.02 -0.04 2.97 3.00 1fvlA13 CYS 36 HB3 -0.04 0.01 0.19 -0.04 2.97 3.08 1fvlA13 ARG 37 H -0.07 0.34 -0.25 -0.55 8.46 7.93 1fvlA13 ARG 37 HA -0.29 -0.21 0.43 -0.75 4.34 3.51 1fvlA13 ARG 37 HB2 -0.05 0.25 -0.28 -0.04 1.90 1.78 1fvlA13 ARG 37 HB3 -0.04 0.07 0.06 -0.04 1.80 1.85 1fvlA13 ARG 37 HG2 -0.12 -0.11 0.19 -0.04 1.67 1.59 1fvlA13 ARG 37 HG3 -0.14 -0.11 0.43 -0.04 1.67 1.81 1fvlA13 ARG 37 HD2 -0.02 -0.01 0.05 -0.04 3.22 3.20 1fvlA13 ARG 37 HD3 -0.03 -0.05 0.09 -0.04 3.22 3.19 1fvlA13 PHE 38 H -0.11 0.12 0.10 -0.55 8.34 7.89 1fvlA13 PHE 38 HA 0.01 0.23 0.71 -0.75 4.62 4.81 1fvlA13 PHE 38 HB2 0.00 0.01 0.00 -0.04 3.15 3.13 1fvlA13 PHE 38 HB3 0.01 0.02 -0.21 -0.04 3.06 2.84 1fvlA13 PHE 38 HD2 0.00 0.20 -0.14 -0.04 7.28 7.31 1fvlA13 PHE 38 HE2 0.00 -0.03 -0.20 -0.04 7.38 7.11 1fvlA13 PHE 38 HZ 0.00 0.04 -0.11 -0.04 7.32 7.22 1fvlA13 LYS 39 H 0.16 0.32 -0.08 -0.55 8.42 8.27 1fvlA13 LYS 39 HA 0.07 0.14 0.76 -0.75 4.32 4.54 1fvlA13 LYS 39 HB2 0.04 0.06 -0.08 -0.04 1.87 1.85 1fvlA13 LYS 39 HB3 0.05 -0.04 -0.17 -0.04 1.79 1.59 1fvlA13 LYS 39 HG2 0.08 -0.12 -0.60 -0.04 1.46 0.78 1fvlA13 LYS 39 HG3 0.07 -0.01 -0.10 -0.04 1.46 1.37 1fvlA13 LYS 39 HD2 0.04 0.14 -0.01 -0.04 1.69 1.82 1fvlA13 LYS 39 HD3 0.04 -0.02 -0.13 -0.04 1.68 1.53 1fvlA13 LYS 39 HE2 0.03 -0.09 -0.21 -0.04 2.99 2.67 1fvlA13 LYS 39 HE3 0.04 -0.08 -0.43 -0.04 2.99 2.48 1fvlA13 LYS 40 H 0.04 0.09 0.05 -0.55 8.42 8.05 1fvlA13 LYS 40 HA 0.03 0.02 0.12 -0.75 4.32 3.74 1fvlA13 LYS 40 HB2 0.02 0.09 0.02 -0.04 1.87 1.97 1fvlA13 LYS 40 HB3 0.02 -0.06 0.11 -0.04 1.79 1.82 1fvlA13 LYS 40 HG2 0.04 -0.04 0.06 -0.04 1.46 1.48 1fvlA13 LYS 40 HG3 0.03 0.00 0.02 -0.04 1.46 1.47 1fvlA13 LYS 40 HD2 0.06 -0.02 -0.25 -0.04 1.69 1.44 1fvlA13 LYS 40 HD3 0.06 0.05 -0.05 -0.04 1.68 1.70 1fvlA13 LYS 40 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1fvlA13 LYS 40 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1fvlA13 LYS 41 H 0.01 0.10 0.01 -0.55 8.42 7.99 1fvlA13 LYS 41 HA 0.01 0.06 0.10 -0.75 4.32 3.74 1fvlA13 LYS 41 HB2 0.01 0.06 0.08 -0.04 1.87 1.98 1fvlA13 LYS 41 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.72 1fvlA13 LYS 41 HG2 0.02 -0.16 0.13 -0.04 1.46 1.40 1fvlA13 LYS 41 HG3 0.00 0.11 0.06 -0.04 1.46 1.59 1fvlA13 LYS 41 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 1fvlA13 LYS 41 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 1fvlA13 LYS 41 HE2 -0.01 0.04 0.15 -0.04 2.99 3.13 1fvlA13 LYS 41 HE3 -0.00 0.01 0.08 -0.04 2.99 3.04 1fvlA13 ARG 42 H 0.02 0.14 0.11 -0.55 8.46 8.19 1fvlA13 ARG 42 HA 0.02 -0.01 0.30 -0.75 4.34 3.90 1fvlA13 ARG 42 HB2 0.02 0.24 0.14 -0.04 1.90 2.25 1fvlA13 ARG 42 HB3 0.02 -0.03 0.16 -0.04 1.80 1.90 1fvlA13 ARG 42 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.60 1fvlA13 ARG 42 HG3 0.02 -0.04 -0.43 -0.04 1.67 1.18 1fvlA13 ARG 42 HD2 0.01 0.02 -0.05 -0.04 3.22 3.17 1fvlA13 ARG 42 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.17 1fvlA13 THR 43 H 0.03 0.03 -0.03 -0.55 8.28 7.76 1fvlA13 THR 43 HA 0.02 0.09 0.59 -0.75 4.39 4.33 1fvlA13 THR 43 HB 0.02 0.22 -0.37 -0.04 4.32 4.15 1fvlA13 THR 43 HG23 0.03 -0.04 -0.22 -0.04 1.22 0.95 1fvlA13 ILE 44 H 0.02 0.16 0.08 -0.55 8.25 7.96 1fvlA13 ILE 44 HA 0.03 0.20 0.48 -0.75 4.18 4.14 1fvlA13 ILE 44 HB 0.01 0.01 0.09 -0.04 1.89 1.96 1fvlA13 ILE 44 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.44 1fvlA13 ILE 44 HG13 0.00 0.00 -0.04 -0.04 1.21 1.14 1fvlA13 ILE 44 HG23 0.02 0.00 -0.17 -0.04 0.93 0.74 1fvlA13 ILE 44 HD13 0.01 -0.01 -0.27 -0.04 0.88 0.57 1fvlA13 CYS 45 H 0.04 0.48 0.33 -0.55 8.50 8.81 1fvlA13 CYS 45 HA 0.03 0.21 0.76 -0.75 4.58 4.82 1fvlA13 CYS 45 HB2 0.04 -0.06 -0.09 -0.04 2.97 2.82 1fvlA13 CYS 45 HB3 0.04 0.01 -0.13 -0.04 2.97 2.85 1fvlA13 ARG 46 H 0.05 0.28 0.21 -0.55 8.46 8.44 1fvlA13 ARG 46 HA 0.03 0.13 0.58 -0.75 4.34 4.33 1fvlA13 ARG 46 HB2 0.06 -0.01 -0.31 -0.04 1.90 1.60 1fvlA13 ARG 46 HB3 0.07 -0.01 -0.11 -0.04 1.80 1.72 1fvlA13 ARG 46 HG2 0.04 -0.05 0.13 -0.04 1.67 1.75 1fvlA13 ARG 46 HG3 0.04 0.16 0.13 -0.04 1.67 1.96 1fvlA13 ARG 46 HD2 0.05 0.06 -0.12 -0.04 3.22 3.17 1fvlA13 ARG 46 HD3 0.06 -0.06 -0.04 -0.04 3.22 3.14 1fvlA13 ILE 47 H 0.03 0.18 0.14 -0.55 8.25 8.05 1fvlA13 ILE 47 HA 0.00 0.08 0.87 -0.75 4.18 4.38 1fvlA13 ILE 47 HB 0.01 0.05 0.02 -0.04 1.89 1.93 1fvlA13 ILE 47 HG12 0.01 -0.06 -0.02 -0.04 1.49 1.39 1fvlA13 ILE 47 HG13 0.00 0.05 -0.01 -0.04 1.21 1.21 1fvlA13 ILE 47 HG23 -0.02 0.04 0.09 -0.04 0.93 1.01 1fvlA13 ILE 47 HD13 0.00 0.02 -0.19 -0.04 0.88 0.67 1fvlA13 ALA 48 H -0.02 0.13 0.14 -0.55 8.40 8.10 1fvlA13 ALA 48 HA 0.11 0.03 0.55 -0.75 4.34 4.27 1fvlA13 ALA 48 HB3 -0.03 -0.02 -0.17 -0.04 1.41 1.15 1fvlA13 ARG 49 H 0.16 0.02 0.18 -0.55 8.46 8.27 1fvlA13 ARG 49 HA 0.00 0.20 0.77 -0.75 4.34 4.56 1fvlA13 ARG 49 HB2 0.11 -0.05 0.09 -0.04 1.90 2.01 1fvlA13 ARG 49 HB3 0.04 0.02 0.07 -0.04 1.80 1.89 1fvlA13 ARG 49 HG2 0.10 -0.03 0.06 -0.04 1.67 1.75 1fvlA13 ARG 49 HG3 0.08 0.00 0.03 -0.04 1.67 1.74 1fvlA13 ARG 49 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.19 1fvlA13 ARG 49 HD3 0.03 0.00 0.00 -0.04 3.22 3.21 1fvlA13 GLY 50 H -0.03 -0.08 0.07 -0.55 8.43 7.84 1fvlA13 GLY 50 HA2 -0.28 0.22 0.65 -0.51 4.01 4.09 1fvlA13 GLY 50 HA3 -0.87 -0.03 0.38 -0.51 4.01 2.98 1fvlA13 ASP 51 H -1.06 0.14 0.05 -0.55 8.40 6.99 1fvlA13 ASP 51 HA -0.30 0.25 0.70 -0.75 4.63 4.52 1fvlA13 ASP 51 HB2 -0.23 -0.01 0.07 -0.04 2.71 2.50 1fvlA13 ASP 51 HB3 -0.22 -0.01 0.16 -0.04 2.70 2.59 1fvlA13 PHE 52 H -0.59 0.09 -0.62 -0.55 8.34 6.66 1fvlA13 PHE 52 HA -0.39 0.22 0.81 -0.75 4.62 4.51 1fvlA13 PHE 52 HB2 -0.31 -0.04 -0.11 -0.04 3.15 2.65 1fvlA13 PHE 52 HB3 -0.81 0.09 0.06 -0.04 3.06 2.36 1fvlA13 PHE 52 HD2 0.02 0.04 -0.09 -0.04 7.28 7.21 1fvlA13 PHE 52 HE2 0.07 0.04 0.01 -0.04 7.38 7.46 1fvlA13 PHE 52 HZ 0.06 0.06 0.02 -0.04 7.32 7.42 1fvlA13 PRO 53 HA -0.26 0.04 0.65 -0.51 4.44 4.36 1fvlA13 PRO 53 HB2 -0.31 0.14 0.00 -0.04 2.28 2.07 1fvlA13 PRO 53 HB3 -0.22 0.02 0.09 -0.04 2.02 1.86 1fvlA13 PRO 53 HG2 -0.84 0.02 0.07 -0.04 2.03 1.25 1fvlA13 PRO 53 HG3 -0.30 0.04 0.07 -0.04 2.03 1.81 1fvlA13 PRO 53 HD2 -2.17 0.05 0.19 -0.04 3.68 1.71 1fvlA13 PRO 53 HD3 -0.52 0.18 0.21 -0.04 3.65 3.47 1fvlA13 ASP 54 H -0.15 0.09 0.18 -0.55 8.40 7.96 1fvlA13 ASP 54 HA -0.06 -0.05 0.39 -0.75 4.63 4.16 1fvlA13 ASP 54 HB2 -0.01 0.20 0.09 -0.04 2.71 2.96 1fvlA13 ASP 54 HB3 -0.04 -0.09 0.23 -0.04 2.70 2.76 1fvlA13 ASP 55 H 0.08 0.23 0.18 -0.55 8.40 8.34 1fvlA13 ASP 55 HA 0.35 0.11 0.56 -0.75 4.63 4.89 1fvlA13 ASP 55 HB2 0.35 -0.11 0.02 -0.04 2.71 2.94 1fvlA13 ASP 55 HB3 0.15 -0.08 0.10 -0.04 2.70 2.83 1fvlA13 ARG 56 H 0.16 0.14 0.20 -0.55 8.46 8.40 1fvlA13 ARG 56 HA 0.05 0.30 0.93 -0.75 4.34 4.87 1fvlA13 ARG 56 HB2 0.08 0.00 0.13 -0.04 1.90 2.07 1fvlA13 ARG 56 HB3 0.04 -0.05 0.15 -0.04 1.80 1.91 1fvlA13 ARG 56 HG2 0.03 -0.10 -0.16 -0.04 1.67 1.41 1fvlA13 ARG 56 HG3 0.05 0.04 -0.32 -0.04 1.67 1.40 1fvlA13 ARG 56 HD2 0.04 -0.05 0.04 -0.04 3.22 3.21 1fvlA13 ARG 56 HD3 0.03 0.01 -0.06 -0.04 3.22 3.16 1fvlA13 CYS 57 H 0.03 0.36 0.23 -0.55 8.50 8.58 1fvlA13 CYS 57 HA 0.02 0.11 0.51 -0.75 4.58 4.46 1fvlA13 CYS 57 HB2 0.02 0.12 -0.06 -0.04 2.97 3.01 1fvlA13 CYS 57 HB3 0.00 -0.17 0.15 -0.04 2.97 2.91 1fvlA13 THR 58 H -0.04 0.05 0.17 -0.55 8.28 7.92 1fvlA13 THR 58 HA -0.02 0.21 0.82 -0.75 4.39 4.64 1fvlA13 THR 58 HB -0.06 0.04 -0.01 -0.04 4.32 4.25 1fvlA13 THR 58 HG23 -0.04 0.03 -0.07 -0.04 1.22 1.10 1fvlA13 GLY 59 H -0.08 0.02 0.18 -0.55 8.43 8.00 1fvlA13 GLY 59 HA2 -0.01 0.39 0.19 -0.51 4.01 4.08 1fvlA13 GLY 59 HA3 -0.02 0.09 0.74 -0.51 4.01 4.31 1fvlA13 LEU 60 H -0.24 -0.08 0.03 -0.55 8.37 7.54 1fvlA13 LEU 60 HA -0.55 0.16 0.46 -0.75 4.35 3.67 1fvlA13 LEU 60 HB2 -0.19 0.00 0.18 -0.04 1.64 1.59 1fvlA13 LEU 60 HB3 -0.11 0.14 -0.03 -0.04 1.64 1.59 1fvlA13 LEU 60 HG -0.13 -0.12 -0.27 -0.04 1.64 1.07 1fvlA13 LEU 60 HD13 -0.12 0.00 -0.09 -0.04 0.93 0.68 1fvlA13 LEU 60 HD23 -0.06 0.02 -0.12 -0.04 0.89 0.70 1fvlA13 SER 61 H -0.57 0.22 0.20 -0.55 8.46 7.77 1fvlA13 SER 61 HA -0.48 0.18 0.75 -0.75 4.49 4.19 1fvlA13 SER 61 HB2 -0.12 0.07 -0.01 -0.04 3.95 3.85 1fvlA13 SER 61 HB3 -0.12 -0.02 0.14 -0.04 3.93 3.90 1fvlA13 ASN 62 H 0.09 0.10 0.19 -0.55 8.53 8.37 1fvlA13 ASN 62 HA 0.23 0.31 0.66 -0.75 4.76 5.21 1fvlA13 ASN 62 HB2 0.25 0.04 -0.06 -0.04 2.88 3.07 1fvlA13 ASN 62 HB3 0.26 0.00 0.08 -0.04 2.79 3.09 1fvlA13 ASN 62 HD21 0.05 -0.00 -0.13 -0.04 7.03 6.91 1fvlA13 ASN 62 HD22 0.08 -0.04 -0.15 -0.04 7.74 7.58 1fvlA13 ASP 63 H 0.03 -0.08 0.08 -0.55 8.40 7.88 1fvlA13 ASP 63 HA 0.03 0.11 0.41 -0.75 4.63 4.44 1fvlA13 ASP 63 HB2 -0.00 0.03 -0.08 -0.04 2.71 2.62 1fvlA13 ASP 63 HB3 0.01 0.02 0.08 -0.04 2.70 2.77 1fvlA13 CYS 64 H 0.02 0.15 0.00 -0.55 8.50 8.13 1fvlA13 CYS 64 HA 0.02 0.21 0.74 -0.75 4.58 4.80 1fvlA13 CYS 64 HB2 0.03 0.00 -0.13 -0.04 2.97 2.84 1fvlA13 CYS 64 HB3 0.03 -0.05 0.10 -0.04 2.97 3.00 1fvlA13 PRO 65 HA 0.01 0.03 0.57 -0.51 4.44 4.53 1fvlA13 PRO 65 HB2 -0.02 0.14 -0.04 -0.04 2.28 2.31 1fvlA13 PRO 65 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.00 1fvlA13 PRO 65 HG2 -0.01 0.08 -0.01 -0.04 2.03 2.05 1fvlA13 PRO 65 HG3 -0.02 0.00 -0.03 -0.04 2.03 1.94 1fvlA13 PRO 65 HD2 0.01 0.16 0.05 -0.04 3.68 3.86 1fvlA13 PRO 65 HD3 -0.00 0.06 -0.33 -0.04 3.65 3.34 1fvlA13 ARG 66 H 0.02 0.07 0.14 -0.55 8.46 8.13 1fvlA13 ARG 66 HA 0.09 0.10 0.41 -0.75 4.34 4.19 1fvlA13 ARG 66 HB2 0.03 0.00 -0.09 -0.04 1.90 1.81 1fvlA13 ARG 66 HB3 0.09 -0.00 0.03 -0.04 1.80 1.87 1fvlA13 ARG 66 HG2 0.05 0.07 0.00 -0.04 1.67 1.75 1fvlA13 ARG 66 HG3 0.03 -0.03 0.09 -0.04 1.67 1.72 1fvlA13 ARG 66 HD2 0.05 -0.00 -0.01 -0.04 3.22 3.21 1fvlA13 ARG 66 HD3 0.05 0.02 0.01 -0.04 3.22 3.26 1fvlA13 TRP 67 H 0.26 0.12 0.06 -0.55 7.97 7.87 1fvlA13 TRP 67 HA -0.03 0.08 0.51 -0.75 4.62 4.43 1fvlA13 TRP 67 HB2 0.02 -0.01 0.08 -0.04 3.23 3.28 1fvlA13 TRP 67 HB3 -0.02 -0.06 0.15 -0.04 3.23 3.26 1fvlA13 TRP 67 HD1 0.00 -0.08 -0.06 -0.04 7.22 7.04 1fvlA13 TRP 67 HE1 0.00 -0.02 -0.02 -0.04 10.20 10.12 1fvlA13 TRP 67 HE3 -0.32 -0.04 -0.07 -0.04 7.59 7.13 1fvlA13 TRP 67 HZ2 0.00 0.00 0.00 -0.04 7.44 7.41 1fvlA13 TRP 67 HZ3 -0.21 0.01 -0.01 -0.04 7.13 6.88 1fvlA13 TRP 67 HH2 -0.00 0.02 -0.00 -0.04 7.19 7.16 1fvlA13 ASN 68 H -0.27 0.33 0.05 -0.55 8.53 8.09 1fvlA13 ASN 68 HA -0.22 0.17 0.70 -0.75 4.76 4.66 1fvlA13 ASN 68 HB2 -0.13 -0.01 0.11 -0.04 2.88 2.82 1fvlA13 ASN 68 HB3 -0.08 0.01 -0.04 -0.04 2.79 2.65 1fvlA13 ASN 68 HD21 -0.10 -0.01 0.02 -0.04 7.03 6.90 1fvlA13 ASN 68 HD22 -0.16 -0.04 0.13 -0.04 7.74 7.63 1fvlA13 ASP 69 H -0.89 0.14 -0.05 -0.55 8.40 7.05 1fvlA13 ASP 69 HA -0.37 0.13 0.69 -0.75 4.63 4.32 1fvlA13 ASP 69 HB2 -0.95 0.03 0.02 -0.04 2.71 1.77 1fvlA13 ASP 69 HB3 -0.42 -0.02 0.03 -0.04 2.70 2.26 1fvlA13 LEU 70 H -0.19 0.10 0.06 -0.55 8.37 7.79 1fvlA13 LEU 70 HA -0.11 0.17 0.38 -0.75 4.35 4.03 1fvlA13 LEU 70 HB2 -0.07 0.01 0.05 -0.04 1.64 1.59 1fvlA13 LEU 70 HB3 -0.11 0.13 -0.25 -0.04 1.64 1.37 1fvlA13 LEU 70 HG -0.07 0.02 -0.06 -0.04 1.64 1.49 1fvlA13 LEU 70 HD13 -0.11 0.01 -0.04 -0.04 0.93 0.75 1fvlA13 LEU 70 HD23 -0.06 -0.00 0.02 -0.04 0.89 0.81