============================================================================= 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 -6.391 -3.886 -14.728 -99.200 -91.000 PHE 52 1.000 -25.314 -22.665 -19.492 -99.200 -91.000 TRP 67 1.040 -22.602 -15.482 -20.563 -99.200 -91.000 TRP6 67 1.020 -24.882 -16.044 -20.576 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fvlA16 GLY 1 HA2 -0.00 -0.07 0.14 -0.51 4.01 3.57 1fvlA16 GLY 1 HA3 0.00 -0.11 0.23 -0.51 4.01 3.62 1fvlA16 GLU 2 H 0.00 -0.01 0.09 -0.55 8.60 8.13 1fvlA16 GLU 2 HA 0.00 0.06 0.40 -0.75 4.29 3.99 1fvlA16 GLU 2 HB2 0.00 0.03 0.11 -0.04 2.09 2.18 1fvlA16 GLU 2 HB3 0.00 -0.00 0.16 -0.04 1.99 2.10 1fvlA16 GLU 2 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 1fvlA16 GLU 2 HG3 0.00 -0.03 0.09 -0.04 2.34 2.36 1fvlA16 GLU 3 H 0.00 0.12 0.00 -0.55 8.60 8.18 1fvlA16 GLU 3 HA 0.00 0.05 0.53 -0.75 4.29 4.12 1fvlA16 GLU 3 HB2 0.00 0.25 -0.18 -0.04 2.09 2.12 1fvlA16 GLU 3 HB3 0.00 -0.06 0.06 -0.04 1.99 1.95 1fvlA16 GLU 3 HG2 0.00 0.00 -0.03 -0.04 2.34 2.27 1fvlA16 GLU 3 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.28 1fvlA16 CYS 4 H 0.00 0.13 0.08 -0.55 8.50 8.17 1fvlA16 CYS 4 HA 0.01 0.25 0.58 -0.75 4.58 4.66 1fvlA16 CYS 4 HB2 0.00 -0.03 0.16 -0.04 2.97 3.07 1fvlA16 CYS 4 HB3 0.01 0.16 0.22 -0.04 2.97 3.32 1fvlA16 ASP 5 H 0.01 0.12 0.38 -0.55 8.40 8.36 1fvlA16 ASP 5 HA 0.01 0.19 0.79 -0.75 4.63 4.86 1fvlA16 ASP 5 HB2 0.01 -0.05 0.07 -0.04 2.71 2.71 1fvlA16 ASP 5 HB3 0.02 -0.02 0.15 -0.04 2.70 2.81 1fvlA16 CYS 6 H 0.01 0.22 0.11 -0.55 8.50 8.29 1fvlA16 CYS 6 HA 0.01 0.16 0.52 -0.75 4.58 4.52 1fvlA16 CYS 6 HB2 0.01 -0.07 -0.03 -0.04 2.97 2.83 1fvlA16 CYS 6 HB3 0.01 0.10 -0.01 -0.04 2.97 3.04 1fvlA16 GLY 7 H 0.01 0.19 -0.04 -0.55 8.43 8.04 1fvlA16 GLY 7 HA2 0.01 0.15 0.77 -0.51 4.01 4.42 1fvlA16 GLY 7 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 1fvlA16 SER 8 H 0.01 0.27 -0.11 -0.55 8.46 8.07 1fvlA16 SER 8 HA 0.00 0.16 0.50 -0.75 4.49 4.39 1fvlA16 SER 8 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.86 1fvlA16 SER 8 HB3 0.01 -0.10 0.00 -0.04 3.93 3.79 1fvlA16 PRO 9 HA 0.00 0.15 0.51 -0.51 4.44 4.60 1fvlA16 PRO 9 HB2 0.00 0.08 -0.04 -0.04 2.28 2.28 1fvlA16 PRO 9 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1fvlA16 PRO 9 HG2 0.00 0.05 0.08 -0.04 2.03 2.12 1fvlA16 PRO 9 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 1fvlA16 PRO 9 HD2 0.00 0.08 0.21 -0.04 3.68 3.93 1fvlA16 PRO 9 HD3 0.00 0.16 0.08 -0.04 3.65 3.85 1fvlA16 SER 10 H 0.00 0.08 -0.01 -0.55 8.46 7.99 1fvlA16 SER 10 HA 0.00 0.10 0.30 -0.75 4.49 4.14 1fvlA16 SER 10 HB2 0.00 -0.02 0.08 -0.04 3.95 3.98 1fvlA16 SER 10 HB3 0.00 -0.03 0.00 -0.04 3.93 3.87 1fvlA16 ASN 11 H 0.01 -0.10 -0.67 -0.55 8.53 7.22 1fvlA16 ASN 11 HA 0.01 0.11 0.45 -0.75 4.76 4.58 1fvlA16 ASN 11 HB2 0.01 -0.07 -0.03 -0.04 2.88 2.75 1fvlA16 ASN 11 HB3 0.01 0.11 0.01 -0.04 2.79 2.88 1fvlA16 ASN 11 HD21 0.01 0.16 -0.12 -0.04 7.03 7.05 1fvlA16 ASN 11 HD22 0.01 -0.07 -0.13 -0.04 7.74 7.52 1fvlA16 PRO 12 HA 0.01 0.23 0.44 -0.51 4.44 4.61 1fvlA16 PRO 12 HB2 0.01 0.01 0.04 -0.04 2.28 2.29 1fvlA16 PRO 12 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1fvlA16 PRO 12 HG2 0.01 0.03 0.08 -0.04 2.03 2.10 1fvlA16 PRO 12 HG3 0.01 0.02 0.12 -0.04 2.03 2.14 1fvlA16 PRO 12 HD2 0.01 -0.00 0.23 -0.04 3.68 3.88 1fvlA16 PRO 12 HD3 0.01 0.34 0.40 -0.04 3.65 4.35 1fvlA16 CYS 13 H 0.01 0.01 -0.34 -0.55 8.50 7.64 1fvlA16 CYS 13 HA 0.01 0.10 0.50 -0.75 4.58 4.43 1fvlA16 CYS 13 HB2 0.02 -0.07 -0.03 -0.04 2.97 2.84 1fvlA16 CYS 13 HB3 0.02 0.11 0.15 -0.04 2.97 3.21 1fvlA16 CYS 14 H 0.01 0.36 -0.53 -0.55 8.50 7.79 1fvlA16 CYS 14 HA 0.01 0.07 0.57 -0.75 4.58 4.47 1fvlA16 CYS 14 HB2 0.01 0.21 -0.07 -0.04 2.97 3.07 1fvlA16 CYS 14 HB3 0.01 -0.09 -0.16 -0.04 2.97 2.69 1fvlA16 ASP 15 H 0.01 0.12 -0.33 -0.55 8.40 7.65 1fvlA16 ASP 15 HA 0.00 -0.36 0.26 -0.75 4.63 3.78 1fvlA16 ASP 15 HB2 0.00 -0.12 0.04 -0.04 2.71 2.60 1fvlA16 ASP 15 HB3 0.00 -0.02 -0.35 -0.04 2.70 2.29 1fvlA16 ALA 16 H 0.00 0.02 0.14 -0.55 8.40 8.02 1fvlA16 ALA 16 HA 0.00 -0.03 0.33 -0.75 4.34 3.89 1fvlA16 ALA 16 HB3 0.00 0.13 0.08 -0.04 1.41 1.58 1fvlA16 ALA 17 H 0.00 -0.31 -0.26 -0.55 8.40 7.29 1fvlA16 ALA 17 HA 0.00 0.12 0.49 -0.75 4.34 4.19 1fvlA16 ALA 17 HB3 0.00 0.07 -0.13 -0.04 1.41 1.31 1fvlA16 THR 18 H 0.00 0.06 0.05 -0.55 8.28 7.85 1fvlA16 THR 18 HA 0.00 0.16 0.47 -0.75 4.39 4.26 1fvlA16 THR 18 HB 0.00 0.18 -0.23 -0.04 4.32 4.24 1fvlA16 THR 18 HG23 0.00 0.02 -0.07 -0.04 1.22 1.12 1fvlA16 CYS 19 H 0.00 -0.07 0.14 -0.55 8.50 8.02 1fvlA16 CYS 19 HA 0.00 -0.01 0.39 -0.75 4.58 4.21 1fvlA16 CYS 19 HB2 0.00 0.01 0.10 -0.04 2.97 3.04 1fvlA16 CYS 19 HB3 0.00 -0.00 -0.49 -0.04 2.97 2.44 1fvlA16 LYS 20 H 0.00 -0.10 -0.66 -0.55 8.42 7.11 1fvlA16 LYS 20 HA 0.00 0.12 0.81 -0.75 4.32 4.50 1fvlA16 LYS 20 HB2 0.00 -0.02 -0.12 -0.04 1.87 1.70 1fvlA16 LYS 20 HB3 0.00 0.11 -0.06 -0.04 1.79 1.80 1fvlA16 LYS 20 HG2 0.00 -0.02 0.22 -0.04 1.46 1.63 1fvlA16 LYS 20 HG3 0.00 -0.05 0.08 -0.04 1.46 1.45 1fvlA16 LYS 20 HD2 0.00 0.28 -0.04 -0.04 1.69 1.89 1fvlA16 LYS 20 HD3 0.00 -0.02 0.05 -0.04 1.68 1.68 1fvlA16 LYS 20 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.91 1fvlA16 LYS 20 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 1fvlA16 LEU 21 H 0.00 0.10 0.16 -0.55 8.37 8.09 1fvlA16 LEU 21 HA 0.01 0.32 0.52 -0.75 4.35 4.45 1fvlA16 LEU 21 HB2 0.00 -0.01 0.05 -0.04 1.64 1.64 1fvlA16 LEU 21 HB3 0.01 0.13 0.13 -0.04 1.64 1.86 1fvlA16 LEU 21 HG 0.01 -0.21 0.08 -0.04 1.64 1.48 1fvlA16 LEU 21 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 1fvlA16 LEU 21 HD23 0.02 0.04 -0.24 -0.04 0.89 0.67 1fvlA16 ARG 22 H 0.00 0.26 0.16 -0.55 8.46 8.34 1fvlA16 ARG 22 HA -0.00 0.14 0.71 -0.75 4.34 4.44 1fvlA16 ARG 22 HB2 0.00 0.02 0.09 -0.04 1.90 1.96 1fvlA16 ARG 22 HB3 -0.00 0.03 -0.04 -0.04 1.80 1.75 1fvlA16 ARG 22 HG2 0.00 -0.06 0.03 -0.04 1.67 1.60 1fvlA16 ARG 22 HG3 0.00 0.06 -0.13 -0.04 1.67 1.56 1fvlA16 ARG 22 HD2 0.00 0.24 0.05 -0.04 3.22 3.48 1fvlA16 ARG 22 HD3 0.00 -0.09 0.01 -0.04 3.22 3.10 1fvlA16 PRO 23 HA -0.01 0.05 0.58 -0.51 4.44 4.55 1fvlA16 PRO 23 HB2 -0.01 0.02 0.03 -0.04 2.28 2.28 1fvlA16 PRO 23 HB3 -0.01 0.03 0.08 -0.04 2.02 2.07 1fvlA16 PRO 23 HG2 -0.00 0.02 0.12 -0.04 2.03 2.13 1fvlA16 PRO 23 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1fvlA16 PRO 23 HD2 -0.00 0.11 0.19 -0.04 3.68 3.93 1fvlA16 PRO 23 HD3 -0.00 0.17 0.20 -0.04 3.65 3.97 1fvlA16 GLY 24 H -0.02 0.19 0.16 -0.55 8.43 8.21 1fvlA16 GLY 24 HA2 -0.02 -0.03 0.33 -0.51 4.01 3.77 1fvlA16 GLY 24 HA3 -0.01 0.19 0.79 -0.51 4.01 4.47 1fvlA16 ALA 25 H -0.01 0.43 -0.09 -0.55 8.40 8.18 1fvlA16 ALA 25 HA -0.00 0.08 0.79 -0.75 4.34 4.45 1fvlA16 ALA 25 HB3 0.01 0.06 0.15 -0.04 1.41 1.58 1fvlA16 GLN 26 H -0.01 0.23 0.44 -0.55 8.47 8.59 1fvlA16 GLN 26 HA -0.08 0.12 0.62 -0.75 4.36 4.26 1fvlA16 GLN 26 HB2 -0.20 0.02 0.10 -0.04 2.15 2.02 1fvlA16 GLN 26 HB3 -0.13 -0.16 0.16 -0.04 2.02 1.85 1fvlA16 GLN 26 HG2 -1.15 -0.03 0.03 -0.04 2.40 1.21 1fvlA16 GLN 26 HG3 -0.46 0.01 -0.02 -0.04 2.39 1.88 1fvlA16 GLN 26 HE21 -0.10 -0.01 0.07 -0.04 6.97 6.89 1fvlA16 GLN 26 HE22 -0.10 0.00 0.20 -0.04 7.69 7.76 1fvlA16 CYS 27 H 0.06 0.68 0.12 -0.55 8.50 8.81 1fvlA16 CYS 27 HA 0.09 0.14 0.59 -0.75 4.58 4.64 1fvlA16 CYS 27 HB2 0.12 -0.08 -0.01 -0.04 2.97 2.96 1fvlA16 CYS 27 HB3 0.33 0.08 -0.31 -0.04 2.97 3.03 1fvlA16 ALA 28 H 0.05 0.07 0.06 -0.55 8.40 8.03 1fvlA16 ALA 28 HA 0.03 0.17 0.80 -0.75 4.34 4.59 1fvlA16 ALA 28 HB3 0.02 0.00 -0.11 -0.04 1.41 1.28 1fvlA16 ASP 29 H 0.03 0.17 0.18 -0.55 8.40 8.23 1fvlA16 ASP 29 HA 0.01 0.27 0.83 -0.75 4.63 4.98 1fvlA16 ASP 29 HB2 0.01 0.01 -0.21 -0.04 2.71 2.48 1fvlA16 ASP 29 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.63 1fvlA16 GLY 30 H 0.00 0.34 0.19 -0.55 8.43 8.41 1fvlA16 GLY 30 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 1fvlA16 GLY 30 HA3 -0.02 0.15 0.58 -0.51 4.01 4.21 1fvlA16 LEU 31 H -0.02 0.21 0.16 -0.55 8.37 8.17 1fvlA16 LEU 31 HA -0.01 0.14 0.65 -0.75 4.35 4.38 1fvlA16 LEU 31 HB2 -0.02 -0.00 0.10 -0.04 1.64 1.68 1fvlA16 LEU 31 HB3 -0.01 0.03 0.06 -0.04 1.64 1.67 1fvlA16 LEU 31 HG -0.01 -0.09 -0.00 -0.04 1.64 1.50 1fvlA16 LEU 31 HD13 -0.00 0.04 0.07 -0.04 0.93 1.00 1fvlA16 LEU 31 HD23 -0.00 0.02 0.08 -0.04 0.89 0.95 1fvlA16 CYS 32 H -0.06 0.20 -0.12 -0.55 8.50 7.98 1fvlA16 CYS 32 HA -0.07 0.15 0.71 -0.75 4.58 4.61 1fvlA16 CYS 32 HB2 -0.14 0.09 -0.06 -0.04 2.97 2.81 1fvlA16 CYS 32 HB3 -0.15 0.02 0.06 -0.04 2.97 2.86 1fvlA16 CYS 33 H -0.04 0.37 -0.65 -0.55 8.50 7.63 1fvlA16 CYS 33 HA -0.05 0.04 0.70 -0.75 4.58 4.51 1fvlA16 CYS 33 HB2 -0.05 0.03 -0.22 -0.04 2.97 2.70 1fvlA16 CYS 33 HB3 -0.02 -0.11 -0.41 -0.04 2.97 2.39 1fvlA16 ASP 34 H 0.06 0.47 0.18 -0.55 8.40 8.57 1fvlA16 ASP 34 HA 0.02 0.13 0.53 -0.75 4.63 4.55 1fvlA16 ASP 34 HB2 0.05 0.03 -0.17 -0.04 2.71 2.57 1fvlA16 ASP 34 HB3 0.05 -0.17 -0.11 -0.04 2.70 2.43 1fvlA16 GLN 35 H 0.02 0.13 0.06 -0.55 8.47 8.14 1fvlA16 GLN 35 HA 0.02 0.26 0.48 -0.75 4.36 4.36 1fvlA16 GLN 35 HB2 0.01 0.02 0.21 -0.04 2.15 2.35 1fvlA16 GLN 35 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 1fvlA16 GLN 35 HG2 0.01 -0.02 0.10 -0.04 2.40 2.45 1fvlA16 GLN 35 HG3 0.02 -0.01 0.03 -0.04 2.39 2.38 1fvlA16 GLN 35 HE21 0.01 0.00 0.04 -0.04 6.97 6.98 1fvlA16 GLN 35 HE22 0.01 -0.00 0.05 -0.04 7.69 7.71 1fvlA16 CYS 36 H 0.05 0.46 -0.75 -0.55 8.50 7.71 1fvlA16 CYS 36 HA 0.03 0.16 0.27 -0.75 4.58 4.28 1fvlA16 CYS 36 HB2 0.02 0.01 0.18 -0.04 2.97 3.14 1fvlA16 CYS 36 HB3 0.02 -0.06 0.05 -0.04 2.97 2.94 1fvlA16 ARG 37 H 0.06 0.08 -0.16 -0.55 8.46 7.88 1fvlA16 ARG 37 HA 0.08 -0.01 0.99 -0.75 4.34 4.65 1fvlA16 ARG 37 HB2 0.05 -0.00 -0.06 -0.04 1.90 1.84 1fvlA16 ARG 37 HB3 0.05 0.05 0.12 -0.04 1.80 1.97 1fvlA16 ARG 37 HG2 -0.01 -0.02 0.15 -0.04 1.67 1.75 1fvlA16 ARG 37 HG3 0.01 -0.04 -0.33 -0.04 1.67 1.27 1fvlA16 ARG 37 HD2 -0.00 0.20 0.05 -0.04 3.22 3.43 1fvlA16 ARG 37 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 1fvlA16 PHE 38 H 0.22 0.14 0.14 -0.55 8.34 8.28 1fvlA16 PHE 38 HA 0.00 0.05 0.57 -0.75 4.62 4.49 1fvlA16 PHE 38 HB2 0.00 -0.11 0.18 -0.04 3.15 3.18 1fvlA16 PHE 38 HB3 0.00 0.26 0.06 -0.04 3.06 3.34 1fvlA16 PHE 38 HD2 0.00 -0.10 -0.05 -0.04 7.28 7.09 1fvlA16 PHE 38 HE2 0.00 0.00 -0.17 -0.04 7.38 7.18 1fvlA16 PHE 38 HZ 0.00 -0.04 -0.08 -0.04 7.32 7.16 1fvlA16 LYS 39 H -0.01 0.19 0.06 -0.55 8.42 8.11 1fvlA16 LYS 39 HA 0.05 0.12 0.68 -0.75 4.32 4.42 1fvlA16 LYS 39 HB2 0.01 -0.03 0.08 -0.04 1.87 1.88 1fvlA16 LYS 39 HB3 0.01 -0.06 -0.11 -0.04 1.79 1.60 1fvlA16 LYS 39 HG2 -0.05 -0.06 -0.55 -0.04 1.46 0.76 1fvlA16 LYS 39 HG3 -0.03 0.06 -0.40 -0.04 1.46 1.05 1fvlA16 LYS 39 HD2 -0.03 0.07 -0.06 -0.04 1.69 1.63 1fvlA16 LYS 39 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.56 1fvlA16 LYS 39 HE2 0.00 -0.09 -0.18 -0.04 2.99 2.68 1fvlA16 LYS 39 HE3 -0.01 -0.05 -0.56 -0.04 2.99 2.32 1fvlA16 LYS 40 H 0.02 0.13 0.12 -0.55 8.42 8.13 1fvlA16 LYS 40 HA 0.02 0.08 0.72 -0.75 4.32 4.39 1fvlA16 LYS 40 HB2 0.02 0.05 0.08 -0.04 1.87 1.97 1fvlA16 LYS 40 HB3 0.02 -0.02 0.08 -0.04 1.79 1.82 1fvlA16 LYS 40 HG2 0.03 0.01 -0.06 -0.04 1.46 1.40 1fvlA16 LYS 40 HG3 0.03 -0.02 -0.13 -0.04 1.46 1.30 1fvlA16 LYS 40 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1fvlA16 LYS 40 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1fvlA16 LYS 40 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1fvlA16 LYS 40 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 1fvlA16 LYS 41 H 0.01 0.07 0.12 -0.55 8.42 8.07 1fvlA16 LYS 41 HA -0.00 0.03 0.35 -0.75 4.32 3.95 1fvlA16 LYS 41 HB2 0.01 -0.02 0.14 -0.04 1.87 1.96 1fvlA16 LYS 41 HB3 0.01 0.07 0.04 -0.04 1.79 1.88 1fvlA16 LYS 41 HG2 0.01 -0.12 0.05 -0.04 1.46 1.36 1fvlA16 LYS 41 HG3 -0.00 -0.12 -0.17 -0.04 1.46 1.13 1fvlA16 LYS 41 HD2 0.02 -0.02 0.04 -0.04 1.69 1.68 1fvlA16 LYS 41 HD3 0.02 0.13 0.05 -0.04 1.68 1.84 1fvlA16 LYS 41 HE2 0.00 -0.07 0.06 -0.04 2.99 2.94 1fvlA16 LYS 41 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 1fvlA16 ARG 42 H 0.01 0.10 0.14 -0.55 8.46 8.16 1fvlA16 ARG 42 HA 0.02 0.01 0.31 -0.75 4.34 3.92 1fvlA16 ARG 42 HB2 0.01 0.30 0.22 -0.04 1.90 2.38 1fvlA16 ARG 42 HB3 0.01 -0.01 0.17 -0.04 1.80 1.93 1fvlA16 ARG 42 HG2 0.01 0.02 -0.06 -0.04 1.67 1.60 1fvlA16 ARG 42 HG3 0.02 -0.12 -0.23 -0.04 1.67 1.29 1fvlA16 ARG 42 HD2 0.01 -0.02 -0.12 -0.04 3.22 3.05 1fvlA16 ARG 42 HD3 0.01 0.01 -0.39 -0.04 3.22 2.82 1fvlA16 THR 43 H 0.01 -0.04 0.07 -0.55 8.28 7.76 1fvlA16 THR 43 HA 0.01 0.11 0.52 -0.75 4.39 4.28 1fvlA16 THR 43 HB 0.00 0.10 -0.30 -0.04 4.32 4.08 1fvlA16 THR 43 HG23 -0.00 0.01 -0.24 -0.04 1.22 0.94 1fvlA16 ILE 44 H 0.01 0.18 0.08 -0.55 8.25 7.96 1fvlA16 ILE 44 HA 0.02 0.16 0.46 -0.75 4.18 4.07 1fvlA16 ILE 44 HB 0.01 0.02 0.09 -0.04 1.89 1.97 1fvlA16 ILE 44 HG12 0.00 -0.01 0.01 -0.04 1.49 1.45 1fvlA16 ILE 44 HG13 0.00 0.01 -0.04 -0.04 1.21 1.14 1fvlA16 ILE 44 HG23 0.01 0.02 -0.25 -0.04 0.93 0.66 1fvlA16 ILE 44 HD13 0.01 -0.01 -0.27 -0.04 0.88 0.57 1fvlA16 CYS 45 H 0.02 0.39 0.24 -0.55 8.50 8.61 1fvlA16 CYS 45 HA 0.00 0.16 0.73 -0.75 4.58 4.71 1fvlA16 CYS 45 HB2 -0.01 -0.05 -0.08 -0.04 2.97 2.79 1fvlA16 CYS 45 HB3 0.01 0.00 -0.16 -0.04 2.97 2.78 1fvlA16 ARG 46 H 0.03 0.29 0.09 -0.55 8.46 8.33 1fvlA16 ARG 46 HA 0.02 0.12 0.73 -0.75 4.34 4.46 1fvlA16 ARG 46 HB2 0.03 0.11 -0.35 -0.04 1.90 1.64 1fvlA16 ARG 46 HB3 0.06 -0.06 -0.00 -0.04 1.80 1.76 1fvlA16 ARG 46 HG2 0.05 -0.12 -0.05 -0.04 1.67 1.50 1fvlA16 ARG 46 HG3 0.05 0.24 -0.17 -0.04 1.67 1.75 1fvlA16 ARG 46 HD2 0.02 0.11 0.08 -0.04 3.22 3.39 1fvlA16 ARG 46 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1fvlA16 ILE 47 H 0.02 0.17 0.09 -0.55 8.25 7.98 1fvlA16 ILE 47 HA 0.01 0.01 0.72 -0.75 4.18 4.17 1fvlA16 ILE 47 HB 0.01 0.07 0.01 -0.04 1.89 1.94 1fvlA16 ILE 47 HG12 0.00 0.02 -0.02 -0.04 1.49 1.46 1fvlA16 ILE 47 HG13 0.01 -0.10 -0.13 -0.04 1.21 0.95 1fvlA16 ILE 47 HG23 -0.00 0.03 0.07 -0.04 0.93 0.99 1fvlA16 ILE 47 HD13 0.01 0.02 -0.01 -0.04 0.88 0.86 1fvlA16 ALA 48 H 0.00 0.07 0.12 -0.55 8.40 8.04 1fvlA16 ALA 48 HA 0.12 0.10 0.49 -0.75 4.34 4.29 1fvlA16 ALA 48 HB3 0.04 -0.01 -0.21 -0.04 1.41 1.19 1fvlA16 ARG 49 H 0.21 0.16 0.15 -0.55 8.46 8.43 1fvlA16 ARG 49 HA 0.05 0.14 0.60 -0.75 4.34 4.38 1fvlA16 ARG 49 HB2 0.08 0.01 0.10 -0.04 1.90 2.05 1fvlA16 ARG 49 HB3 0.10 0.01 0.10 -0.04 1.80 1.97 1fvlA16 ARG 49 HG2 0.40 -0.05 0.08 -0.04 1.67 2.06 1fvlA16 ARG 49 HG3 0.19 0.09 -0.28 -0.04 1.67 1.62 1fvlA16 ARG 49 HD2 0.13 -0.02 0.01 -0.04 3.22 3.31 1fvlA16 ARG 49 HD3 0.29 0.02 -0.02 -0.04 3.22 3.47 1fvlA16 GLY 50 H 0.10 0.00 -0.14 -0.55 8.43 7.84 1fvlA16 GLY 50 HA2 -0.13 0.01 0.25 -0.51 4.01 3.63 1fvlA16 GLY 50 HA3 -0.13 0.22 0.68 -0.51 4.01 4.27 1fvlA16 ASP 51 H -0.27 0.17 0.12 -0.55 8.40 7.87 1fvlA16 ASP 51 HA -0.32 0.02 0.32 -0.75 4.63 3.89 1fvlA16 ASP 51 HB2 -0.39 -0.05 -0.18 -0.04 2.71 2.04 1fvlA16 ASP 51 HB3 -1.21 0.29 0.08 -0.04 2.70 1.81 1fvlA16 PHE 52 H -0.33 -0.00 -0.50 -0.55 8.34 6.96 1fvlA16 PHE 52 HA -0.35 0.19 0.54 -0.75 4.62 4.24 1fvlA16 PHE 52 HB2 -0.15 -0.14 -0.11 -0.04 3.15 2.70 1fvlA16 PHE 52 HB3 -0.31 0.12 0.07 -0.04 3.06 2.89 1fvlA16 PHE 52 HD2 0.04 -0.15 0.02 -0.04 7.28 7.15 1fvlA16 PHE 52 HE2 0.06 -0.07 0.00 -0.04 7.38 7.33 1fvlA16 PHE 52 HZ 0.05 -0.06 -0.01 -0.04 7.32 7.25 1fvlA16 PRO 53 HA -0.27 0.02 0.71 -0.51 4.44 4.39 1fvlA16 PRO 53 HB2 -0.43 0.17 0.02 -0.04 2.28 1.99 1fvlA16 PRO 53 HB3 -0.29 -0.01 0.11 -0.04 2.02 1.79 1fvlA16 PRO 53 HG2 -1.47 0.07 0.06 -0.04 2.03 0.65 1fvlA16 PRO 53 HG3 -0.48 0.03 0.06 -0.04 2.03 1.60 1fvlA16 PRO 53 HD2 -1.92 0.13 0.21 -0.04 3.68 2.06 1fvlA16 PRO 53 HD3 -0.57 0.14 0.12 -0.04 3.65 3.31 1fvlA16 ASP 54 H -0.15 0.06 0.17 -0.55 8.40 7.93 1fvlA16 ASP 54 HA -0.04 0.01 0.47 -0.75 4.63 4.32 1fvlA16 ASP 54 HB2 -0.00 0.14 0.04 -0.04 2.71 2.85 1fvlA16 ASP 54 HB3 -0.03 -0.10 0.19 -0.04 2.70 2.72 1fvlA16 ASP 55 H 0.08 0.60 0.30 -0.55 8.40 8.84 1fvlA16 ASP 55 HA 0.34 0.13 0.80 -0.75 4.63 5.15 1fvlA16 ASP 55 HB2 0.35 -0.09 -0.11 -0.04 2.71 2.83 1fvlA16 ASP 55 HB3 0.14 -0.04 0.13 -0.04 2.70 2.89 1fvlA16 ARG 56 H 0.14 0.13 0.16 -0.55 8.46 8.33 1fvlA16 ARG 56 HA 0.04 0.16 0.69 -0.75 4.34 4.48 1fvlA16 ARG 56 HB2 0.07 0.04 0.13 -0.04 1.90 2.10 1fvlA16 ARG 56 HB3 0.03 -0.17 0.17 -0.04 1.80 1.80 1fvlA16 ARG 56 HG2 0.03 -0.05 -0.11 -0.04 1.67 1.49 1fvlA16 ARG 56 HG3 0.05 0.03 -0.17 -0.04 1.67 1.54 1fvlA16 ARG 56 HD2 0.03 -0.09 0.05 -0.04 3.22 3.17 1fvlA16 ARG 56 HD3 0.03 0.03 -0.04 -0.04 3.22 3.20 1fvlA16 CYS 57 H 0.01 0.01 0.27 -0.55 8.50 8.25 1fvlA16 CYS 57 HA -0.01 0.15 0.28 -0.75 4.58 4.25 1fvlA16 CYS 57 HB2 -0.01 -0.02 0.08 -0.04 2.97 2.99 1fvlA16 CYS 57 HB3 -0.03 -0.04 -0.04 -0.04 2.97 2.81 1fvlA16 THR 58 H -0.06 0.30 -0.05 -0.55 8.28 7.92 1fvlA16 THR 58 HA -0.02 0.03 0.63 -0.75 4.39 4.27 1fvlA16 THR 58 HB -0.04 -0.05 -0.02 -0.04 4.32 4.17 1fvlA16 THR 58 HG23 -0.02 0.04 -0.18 -0.04 1.22 1.02 1fvlA16 GLY 59 H -0.02 0.05 -0.06 -0.55 8.43 7.86 1fvlA16 GLY 59 HA2 -0.06 0.27 0.19 -0.51 4.01 3.91 1fvlA16 GLY 59 HA3 0.01 -0.06 0.35 -0.51 4.01 3.80 1fvlA16 LEU 60 H 0.00 -0.05 -0.55 -0.55 8.37 7.22 1fvlA16 LEU 60 HA 0.29 0.11 0.47 -0.75 4.35 4.46 1fvlA16 LEU 60 HB2 0.05 -0.02 0.07 -0.04 1.64 1.70 1fvlA16 LEU 60 HB3 0.11 0.01 0.18 -0.04 1.64 1.90 1fvlA16 LEU 60 HG 0.06 -0.10 -0.03 -0.04 1.64 1.53 1fvlA16 LEU 60 HD13 0.04 0.00 0.01 -0.04 0.93 0.94 1fvlA16 LEU 60 HD23 0.13 0.03 -0.08 -0.04 0.89 0.92 1fvlA16 SER 61 H -0.33 0.65 -0.54 -0.55 8.46 7.69 1fvlA16 SER 61 HA -0.13 -0.01 0.49 -0.75 4.49 4.09 1fvlA16 SER 61 HB2 -0.10 0.06 -0.04 -0.04 3.95 3.82 1fvlA16 SER 61 HB3 -0.06 -0.16 0.16 -0.04 3.93 3.82 1fvlA16 ASN 62 H -0.14 0.04 0.19 -0.55 8.53 8.07 1fvlA16 ASN 62 HA -0.28 0.34 0.71 -0.75 4.76 4.78 1fvlA16 ASN 62 HB2 -0.10 0.03 -0.02 -0.04 2.88 2.75 1fvlA16 ASN 62 HB3 -0.04 -0.02 0.09 -0.04 2.79 2.79 1fvlA16 ASN 62 HD21 -0.01 -0.01 -0.09 -0.04 7.03 6.88 1fvlA16 ASN 62 HD22 -0.01 -0.02 -0.15 -0.04 7.74 7.52 1fvlA16 ASP 63 H -0.08 -0.06 0.08 -0.55 8.40 7.80 1fvlA16 ASP 63 HA -0.03 0.09 0.44 -0.75 4.63 4.37 1fvlA16 ASP 63 HB2 -0.03 0.05 -0.08 -0.04 2.71 2.61 1fvlA16 ASP 63 HB3 -0.02 -0.01 0.08 -0.04 2.70 2.71 1fvlA16 CYS 64 H -0.02 0.13 -0.01 -0.55 8.50 8.05 1fvlA16 CYS 64 HA -0.02 0.22 0.74 -0.75 4.58 4.77 1fvlA16 CYS 64 HB2 -0.02 -0.01 -0.12 -0.04 2.97 2.77 1fvlA16 CYS 64 HB3 -0.01 -0.06 0.09 -0.04 2.97 2.95 1fvlA16 PRO 65 HA -0.01 0.01 0.65 -0.51 4.44 4.58 1fvlA16 PRO 65 HB2 -0.04 0.15 -0.01 -0.04 2.28 2.34 1fvlA16 PRO 65 HB3 -0.03 -0.02 0.06 -0.04 2.02 1.99 1fvlA16 PRO 65 HG2 -0.03 0.09 -0.01 -0.04 2.03 2.04 1fvlA16 PRO 65 HG3 -0.03 0.00 -0.03 -0.04 2.03 1.92 1fvlA16 PRO 65 HD2 -0.02 0.17 0.02 -0.04 3.68 3.81 1fvlA16 PRO 65 HD3 -0.03 0.02 -0.38 -0.04 3.65 3.22 1fvlA16 ARG 66 H -0.00 0.04 0.10 -0.55 8.46 8.05 1fvlA16 ARG 66 HA 0.06 0.14 0.45 -0.75 4.34 4.24 1fvlA16 ARG 66 HB2 0.01 0.00 -0.12 -0.04 1.90 1.76 1fvlA16 ARG 66 HB3 0.06 -0.02 0.07 -0.04 1.80 1.86 1fvlA16 ARG 66 HG2 0.02 0.03 -0.00 -0.04 1.67 1.69 1fvlA16 ARG 66 HG3 0.02 0.03 -0.00 -0.04 1.67 1.67 1fvlA16 ARG 66 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.15 1fvlA16 ARG 66 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1fvlA16 TRP 67 H 0.21 0.13 0.02 -0.55 7.97 7.78 1fvlA16 TRP 67 HA -0.04 0.11 0.64 -0.75 4.62 4.57 1fvlA16 TRP 67 HB2 -0.01 -0.05 0.02 -0.04 3.23 3.15 1fvlA16 TRP 67 HB3 -0.06 -0.06 0.11 -0.04 3.23 3.18 1fvlA16 TRP 67 HD1 -0.00 -0.10 -0.09 -0.04 7.22 6.98 1fvlA16 TRP 67 HE1 0.01 -0.06 -0.01 -0.04 10.20 10.09 1fvlA16 TRP 67 HE3 -0.16 -0.09 -0.19 -0.04 7.59 7.11 1fvlA16 TRP 67 HZ2 0.02 -0.04 0.01 -0.04 7.44 7.38 1fvlA16 TRP 67 HZ3 0.03 -0.09 0.04 -0.04 7.13 7.07 1fvlA16 TRP 67 HH2 0.04 -0.05 0.04 -0.04 7.19 7.18 1fvlA16 ASN 68 H -0.28 0.24 0.07 -0.55 8.53 8.00 1fvlA16 ASN 68 HA -0.14 -0.01 0.36 -0.75 4.76 4.20 1fvlA16 ASN 68 HB2 -0.31 -0.01 0.01 -0.04 2.88 2.53 1fvlA16 ASN 68 HB3 -0.19 0.06 0.00 -0.04 2.79 2.63 1fvlA16 ASN 68 HD21 -0.10 -0.02 -0.00 -0.04 7.03 6.87 1fvlA16 ASN 68 HD22 -0.14 0.01 -0.00 -0.04 7.74 7.57 1fvlA16 ASP 69 H -0.15 0.05 0.15 -0.55 8.40 7.91 1fvlA16 ASP 69 HA -0.05 0.08 0.45 -0.75 4.63 4.35 1fvlA16 ASP 69 HB2 -0.13 0.01 0.12 -0.04 2.71 2.66 1fvlA16 ASP 69 HB3 -0.08 -0.06 0.13 -0.04 2.70 2.66 1fvlA16 LEU 70 H 0.03 0.13 0.09 -0.55 8.37 8.07 1fvlA16 LEU 70 HA -0.12 0.20 0.54 -0.75 4.35 4.22 1fvlA16 LEU 70 HB2 0.06 0.01 0.11 -0.04 1.64 1.78 1fvlA16 LEU 70 HB3 -0.00 -0.00 0.07 -0.04 1.64 1.67 1fvlA16 LEU 70 HG -0.11 -0.02 0.00 -0.04 1.64 1.47 1fvlA16 LEU 70 HD13 -0.16 0.01 -0.03 -0.04 0.93 0.72 1fvlA16 LEU 70 HD23 -0.80 0.02 -0.14 -0.04 0.89 -0.07