============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 6 0.840 6.839 2.548 -1.397 -99.200 -91.000 TYR 13 0.840 0.821 -9.034 7.742 -99.200 -91.000 HIS 15 0.900 -2.761 -13.258 -1.101 -99.200 -91.000 PHE 28 1.000 -3.733 -2.857 -7.156 -99.200 -91.000 PHE 56 1.000 3.259 5.934 1.273 -99.200 -91.000 HIS 61 0.900 2.546 6.035 6.277 -99.200 -91.000 TYR 65 0.840 -5.131 -6.843 4.952 -99.200 -91.000 TYR 69 0.840 -9.766 -6.448 6.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fovA16 ALA 1 HA 0.04 -0.13 0.21 -0.75 4.34 3.70 1fovA16 ALA 1 HB3 0.04 0.00 -0.07 -0.04 1.41 1.34 1fovA16 ASN 2 H 0.05 0.07 0.09 -0.55 8.53 8.19 1fovA16 ASN 2 HA 0.06 0.11 0.48 -0.75 4.76 4.65 1fovA16 ASN 2 HB2 0.06 -0.13 0.17 -0.04 2.88 2.93 1fovA16 ASN 2 HB3 0.04 0.02 0.03 -0.04 2.79 2.85 1fovA16 ASN 2 HD21 0.04 -0.10 0.18 -0.04 7.03 7.10 1fovA16 ASN 2 HD22 0.03 0.08 0.06 -0.04 7.74 7.87 1fovA16 VAL 3 H 0.11 0.27 0.13 -0.55 8.24 8.21 1fovA16 VAL 3 HA 0.14 0.28 1.08 -0.75 4.13 4.87 1fovA16 VAL 3 HB 0.17 0.11 0.28 -0.04 2.12 2.63 1fovA16 VAL 3 HG13 0.09 -0.03 -0.11 -0.04 0.97 0.88 1fovA16 VAL 3 HG23 0.08 0.05 -0.19 -0.04 0.95 0.86 1fovA16 GLU 4 H 0.20 0.59 0.21 -0.55 8.60 9.05 1fovA16 GLU 4 HA 0.14 0.20 0.92 -0.75 4.29 4.79 1fovA16 GLU 4 HB2 0.25 0.01 0.12 -0.04 2.09 2.43 1fovA16 GLU 4 HB3 0.19 0.00 -0.05 -0.04 1.99 2.09 1fovA16 GLU 4 HG2 0.04 0.01 -0.06 -0.04 2.34 2.29 1fovA16 GLU 4 HG3 0.07 -0.03 -0.08 -0.04 2.34 2.26 1fovA16 ILE 5 H 0.16 0.74 0.36 -0.55 8.25 8.96 1fovA16 ILE 5 HA 0.28 0.25 0.91 -0.75 4.18 4.87 1fovA16 ILE 5 HB 0.15 0.03 -0.26 -0.04 1.89 1.77 1fovA16 ILE 5 HG12 0.13 0.05 -0.18 -0.04 1.49 1.45 1fovA16 ILE 5 HG13 0.13 -0.04 -0.18 -0.04 1.21 1.08 1fovA16 ILE 5 HG23 0.24 0.02 -0.06 -0.04 0.93 1.09 1fovA16 ILE 5 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.71 1fovA16 TYR 6 H 0.49 0.63 0.28 -0.55 8.29 9.15 1fovA16 TYR 6 HA 0.10 0.16 0.76 -0.75 4.56 4.83 1fovA16 TYR 6 HB2 0.15 -0.03 0.23 -0.04 3.06 3.37 1fovA16 TYR 6 HB3 0.10 0.04 0.02 -0.04 2.98 3.10 1fovA16 TYR 6 HD2 0.23 0.06 -0.07 -0.04 7.15 7.33 1fovA16 TYR 6 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.70 1fovA16 THR 7 H 0.09 0.68 0.40 -0.55 8.28 8.90 1fovA16 THR 7 HA 0.10 0.03 0.74 -0.75 4.39 4.51 1fovA16 THR 7 HB 0.07 -0.03 0.02 -0.04 4.32 4.33 1fovA16 THR 7 HG23 0.11 0.03 -0.30 -0.04 1.22 1.02 1fovA16 LYS 8 H 0.06 0.36 0.16 -0.55 8.42 8.44 1fovA16 LYS 8 HA 0.04 -0.07 0.37 -0.75 4.32 3.90 1fovA16 LYS 8 HB2 0.03 -0.05 0.05 -0.04 1.87 1.86 1fovA16 LYS 8 HB3 0.04 -0.02 0.11 -0.04 1.79 1.88 1fovA16 LYS 8 HG2 0.07 -0.09 -0.55 -0.04 1.46 0.84 1fovA16 LYS 8 HG3 0.03 0.11 -0.13 -0.04 1.46 1.43 1fovA16 LYS 8 HD2 0.07 0.06 -0.16 -0.04 1.69 1.62 1fovA16 LYS 8 HD3 0.04 0.04 -0.12 -0.04 1.68 1.61 1fovA16 LYS 8 HE2 0.03 -0.10 -0.13 -0.04 2.99 2.75 1fovA16 LYS 8 HE3 0.03 0.08 -0.07 -0.04 2.99 2.99 1fovA16 GLU 9 H 0.02 0.10 0.14 -0.55 8.60 8.32 1fovA16 GLU 9 HA 0.01 0.09 0.22 -0.75 4.29 3.86 1fovA16 GLU 9 HB2 0.00 0.08 0.06 -0.04 2.09 2.19 1fovA16 GLU 9 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 1fovA16 GLU 9 HG2 0.01 0.04 0.07 -0.04 2.34 2.41 1fovA16 GLU 9 HG3 0.01 -0.11 0.17 -0.04 2.34 2.36 1fovA16 THR 10 H 0.01 0.10 -0.29 -0.55 8.28 7.55 1fovA16 THR 10 HA -0.01 0.14 0.82 -0.75 4.39 4.59 1fovA16 THR 10 HB -0.01 -0.00 0.11 -0.04 4.32 4.38 1fovA16 THR 10 HG23 -0.02 0.01 0.00 -0.04 1.22 1.17 1fovA16 CYS 11 H 0.01 0.20 -0.06 -0.55 8.50 8.10 1fovA16 CYS 11 HA -0.03 0.16 0.46 -0.75 4.58 4.42 1fovA16 CYS 11 HB2 0.03 0.18 -0.15 -0.04 2.97 2.99 1fovA16 CYS 11 HB3 0.05 0.04 0.09 -0.04 2.97 3.11 1fovA16 PRO 12 HA 0.07 0.12 0.44 -0.51 4.44 4.56 1fovA16 PRO 12 HB2 0.11 0.08 0.07 -0.04 2.28 2.50 1fovA16 PRO 12 HB3 0.01 0.09 0.14 -0.04 2.02 2.21 1fovA16 PRO 12 HG2 -0.07 0.02 0.11 -0.04 2.03 2.04 1fovA16 PRO 12 HG3 -0.04 0.12 0.08 -0.04 2.03 2.15 1fovA16 PRO 12 HD2 -0.10 0.17 0.15 -0.04 3.68 3.86 1fovA16 PRO 12 HD3 -0.03 0.15 0.10 -0.04 3.65 3.82 1fovA16 TYR 13 H 0.14 0.18 -0.17 -0.55 8.29 7.89 1fovA16 TYR 13 HA -0.14 0.09 0.52 -0.75 4.56 4.28 1fovA16 TYR 13 HB2 0.03 0.11 0.17 -0.04 3.06 3.34 1fovA16 TYR 13 HB3 0.08 -0.08 0.19 -0.04 2.98 3.12 1fovA16 TYR 13 HD2 0.02 -0.02 -0.01 -0.04 7.15 7.09 1fovA16 TYR 13 HE2 0.03 0.04 0.02 -0.04 6.85 6.90 1fovA16 CYS 14 H 0.11 0.17 -0.31 -0.55 8.50 7.93 1fovA16 CYS 14 HA 0.07 0.04 0.56 -0.75 4.58 4.49 1fovA16 CYS 14 HB2 0.08 0.18 0.16 -0.04 2.97 3.34 1fovA16 CYS 14 HB3 0.08 0.03 0.06 -0.04 2.97 3.10 1fovA16 HIS 15 H 0.12 0.40 -0.08 -0.55 8.41 8.31 1fovA16 HIS 15 HA -0.03 0.05 0.47 -0.75 4.63 4.36 1fovA16 HIS 15 HB2 -0.02 -0.00 0.10 -0.04 3.26 3.30 1fovA16 HIS 15 HB3 -0.03 0.04 0.21 -0.04 3.20 3.38 1fovA16 HIS 15 HD2 -0.08 0.03 -0.00 -0.04 6.97 6.87 1fovA16 HIS 15 HE1 -0.03 0.03 -0.02 -0.04 7.75 7.68 1fovA16 ARG 16 H -0.17 0.48 -0.13 -0.55 8.46 8.09 1fovA16 ARG 16 HA -0.66 0.05 0.37 -0.75 4.34 3.35 1fovA16 ARG 16 HB2 -1.16 0.01 0.23 -0.04 1.90 0.94 1fovA16 ARG 16 HB3 -2.14 -0.01 0.02 -0.04 1.80 -0.37 1fovA16 ARG 16 HG2 -0.37 0.01 0.05 -0.04 1.67 1.31 1fovA16 ARG 16 HG3 -0.26 0.06 0.04 -0.04 1.67 1.48 1fovA16 ARG 16 HD2 -0.50 -0.07 0.00 -0.04 3.22 2.61 1fovA16 ARG 16 HD3 -0.74 0.02 -0.00 -0.04 3.22 2.46 1fovA16 ALA 17 H -0.26 0.59 0.04 -0.55 8.40 8.22 1fovA16 ALA 17 HA 0.13 0.03 0.38 -0.75 4.34 4.12 1fovA16 ALA 17 HB3 0.09 -0.01 0.09 -0.04 1.41 1.54 1fovA16 LYS 18 H -0.11 0.66 -0.10 -0.55 8.42 8.31 1fovA16 LYS 18 HA -0.38 0.01 0.39 -0.75 4.32 3.57 1fovA16 LYS 18 HB2 -0.00 0.09 0.08 -0.04 1.87 1.99 1fovA16 LYS 18 HB3 0.09 -0.02 0.00 -0.04 1.79 1.82 1fovA16 LYS 18 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.31 1fovA16 LYS 18 HG3 0.01 0.03 0.03 -0.04 1.46 1.50 1fovA16 LYS 18 HD2 0.28 0.02 -0.08 -0.04 1.69 1.86 1fovA16 LYS 18 HD3 0.20 -0.02 -0.10 -0.04 1.68 1.73 1fovA16 LYS 18 HE2 0.09 -0.10 -0.13 -0.04 2.99 2.80 1fovA16 LYS 18 HE3 0.09 0.06 -0.23 -0.04 2.99 2.87 1fovA16 ALA 19 H -0.25 0.64 -0.18 -0.55 8.40 8.06 1fovA16 ALA 19 HA -0.09 0.01 0.51 -0.75 4.34 4.02 1fovA16 ALA 19 HB3 -0.35 0.01 0.11 -0.04 1.41 1.14 1fovA16 LEU 20 H -0.16 0.49 -0.18 -0.55 8.37 7.97 1fovA16 LEU 20 HA -0.02 0.02 0.35 -0.75 4.35 3.95 1fovA16 LEU 20 HB2 0.04 0.06 0.15 -0.04 1.64 1.85 1fovA16 LEU 20 HB3 0.01 0.06 0.11 -0.04 1.64 1.77 1fovA16 LEU 20 HG 0.08 0.01 -0.01 -0.04 1.64 1.67 1fovA16 LEU 20 HD13 0.23 -0.01 -0.01 -0.04 0.93 1.10 1fovA16 LEU 20 HD23 0.18 -0.02 -0.07 -0.04 0.89 0.93 1fovA16 LEU 21 H -0.18 0.60 -0.06 -0.55 8.37 8.18 1fovA16 LEU 21 HA -0.11 0.03 0.33 -0.75 4.35 3.85 1fovA16 LEU 21 HB2 -0.87 0.06 0.10 -0.04 1.64 0.88 1fovA16 LEU 21 HB3 -0.69 0.02 -0.09 -0.04 1.64 0.83 1fovA16 LEU 21 HG -0.26 0.15 -0.02 -0.04 1.64 1.46 1fovA16 LEU 21 HD13 -0.56 -0.02 -0.13 -0.04 0.93 0.17 1fovA16 LEU 21 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.64 1fovA16 SER 22 H -0.11 0.61 -0.15 -0.55 8.46 8.27 1fovA16 SER 22 HA 0.16 0.03 0.49 -0.75 4.49 4.42 1fovA16 SER 22 HB2 0.14 -0.01 0.13 -0.04 3.95 4.17 1fovA16 SER 22 HB3 0.02 0.09 0.20 -0.04 3.93 4.21 1fovA16 SER 23 H -0.01 0.49 -0.27 -0.55 8.46 8.11 1fovA16 SER 23 HA 0.02 0.00 0.34 -0.75 4.49 4.09 1fovA16 SER 23 HB2 -0.01 0.10 0.13 -0.04 3.95 4.12 1fovA16 SER 23 HB3 0.00 0.05 0.12 -0.04 3.93 4.07 1fovA16 LYS 24 H 0.00 0.36 -0.20 -0.55 8.42 8.03 1fovA16 LYS 24 HA 0.02 0.06 0.63 -0.75 4.32 4.27 1fovA16 LYS 24 HB2 0.00 0.02 0.08 -0.04 1.87 1.94 1fovA16 LYS 24 HB3 0.02 -0.02 0.00 -0.04 1.79 1.75 1fovA16 LYS 24 HG2 0.01 0.07 -0.04 -0.04 1.46 1.46 1fovA16 LYS 24 HG3 0.01 -0.12 -0.06 -0.04 1.46 1.25 1fovA16 LYS 24 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1fovA16 LYS 24 HD3 0.01 0.06 -0.08 -0.04 1.68 1.63 1fovA16 LYS 24 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 1fovA16 LYS 24 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1fovA16 GLY 25 H 0.05 0.23 -0.44 -0.55 8.43 7.73 1fovA16 GLY 25 HA2 0.07 0.05 0.36 -0.51 4.01 3.98 1fovA16 GLY 25 HA3 0.04 -0.01 0.41 -0.51 4.01 3.95 1fovA16 VAL 26 H 0.12 0.29 0.02 -0.55 8.24 8.12 1fovA16 VAL 26 HA 0.08 0.25 0.66 -0.75 4.13 4.36 1fovA16 VAL 26 HB 0.10 0.07 0.09 -0.04 2.12 2.34 1fovA16 VAL 26 HG13 0.04 -0.00 -0.25 -0.04 0.97 0.72 1fovA16 VAL 26 HG23 0.14 -0.03 -0.21 -0.04 0.95 0.81 1fovA16 SER 27 H 0.11 0.29 0.19 -0.55 8.46 8.51 1fovA16 SER 27 HA 0.04 0.07 0.81 -0.75 4.49 4.66 1fovA16 SER 27 HB2 0.02 -0.04 0.07 -0.04 3.95 3.96 1fovA16 SER 27 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 1fovA16 PHE 28 H -0.14 0.27 0.19 -0.55 8.34 8.11 1fovA16 PHE 28 HA 0.03 0.10 0.57 -0.75 4.62 4.57 1fovA16 PHE 28 HB2 0.04 0.05 0.13 -0.04 3.15 3.33 1fovA16 PHE 28 HB3 0.03 0.09 -0.14 -0.04 3.06 3.00 1fovA16 PHE 28 HD2 0.03 0.04 -0.37 -0.04 7.28 6.94 1fovA16 PHE 28 HE2 0.02 0.01 -0.14 -0.04 7.38 7.23 1fovA16 PHE 28 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.24 1fovA16 GLN 29 H 0.22 0.80 0.32 -0.55 8.47 9.28 1fovA16 GLN 29 HA -0.05 0.13 0.91 -0.75 4.36 4.60 1fovA16 GLN 29 HB2 0.00 0.06 -0.10 -0.04 2.15 2.08 1fovA16 GLN 29 HB3 0.06 -0.01 -0.10 -0.04 2.02 1.94 1fovA16 GLN 29 HG2 -0.00 -0.01 -0.10 -0.04 2.40 2.25 1fovA16 GLN 29 HG3 -0.00 -0.10 -0.26 -0.04 2.39 1.99 1fovA16 GLN 29 HE21 -0.07 -0.07 -0.16 -0.04 6.97 6.63 1fovA16 GLN 29 HE22 -0.05 0.04 -0.04 -0.04 7.69 7.60 1fovA16 GLU 30 H -0.03 0.22 0.17 -0.55 8.60 8.41 1fovA16 GLU 30 HA 0.09 0.27 0.75 -0.75 4.29 4.64 1fovA16 GLU 30 HB2 -0.01 -0.00 0.10 -0.04 2.09 2.14 1fovA16 GLU 30 HB3 0.04 -0.02 -0.09 -0.04 1.99 1.88 1fovA16 GLU 30 HG2 0.27 0.03 -0.12 -0.04 2.34 2.48 1fovA16 GLU 30 HG3 0.04 0.01 -0.18 -0.04 2.34 2.17 1fovA16 LEU 31 H -0.05 0.67 0.31 -0.55 8.37 8.76 1fovA16 LEU 31 HA -0.13 0.20 0.85 -0.75 4.35 4.51 1fovA16 LEU 31 HB2 -0.70 -0.08 0.07 -0.04 1.64 0.89 1fovA16 LEU 31 HB3 -0.51 0.04 0.01 -0.04 1.64 1.14 1fovA16 LEU 31 HG -0.17 0.06 -0.44 -0.04 1.64 1.05 1fovA16 LEU 31 HD13 -0.21 0.03 -0.20 -0.04 0.93 0.50 1fovA16 LEU 31 HD23 -0.30 0.00 -0.07 -0.04 0.89 0.48 1fovA16 PRO 32 HA 0.01 0.05 0.53 -0.51 4.44 4.52 1fovA16 PRO 32 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 1fovA16 PRO 32 HB3 -0.00 0.03 0.05 -0.04 2.02 2.06 1fovA16 PRO 32 HG2 -0.02 0.00 0.09 -0.04 2.03 2.06 1fovA16 PRO 32 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 1fovA16 PRO 32 HD2 -0.07 0.07 0.25 -0.04 3.68 3.90 1fovA16 PRO 32 HD3 -0.05 0.28 0.21 -0.04 3.65 4.05 1fovA16 ILE 33 H 0.04 0.46 0.39 -0.55 8.25 8.59 1fovA16 ILE 33 HA 0.05 0.24 0.75 -0.75 4.18 4.46 1fovA16 ILE 33 HB 0.09 0.07 0.09 -0.04 1.89 2.09 1fovA16 ILE 33 HG12 0.11 0.02 -0.48 -0.04 1.49 1.10 1fovA16 ILE 33 HG13 0.27 -0.01 -0.12 -0.04 1.21 1.31 1fovA16 ILE 33 HG23 0.08 0.01 0.01 -0.04 0.93 0.99 1fovA16 ILE 33 HD13 0.19 0.01 -0.17 -0.04 0.88 0.88 1fovA16 ASP 34 H 0.02 0.08 0.18 -0.55 8.40 8.14 1fovA16 ASP 34 HA 0.02 0.09 0.64 -0.75 4.63 4.62 1fovA16 ASP 34 HB2 0.01 0.13 0.12 -0.04 2.71 2.93 1fovA16 ASP 34 HB3 0.02 -0.42 0.27 -0.04 2.70 2.52 1fovA16 GLY 35 H 0.01 0.19 0.12 -0.55 8.43 8.21 1fovA16 GLY 35 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 1fovA16 GLY 35 HA3 0.01 0.13 0.43 -0.51 4.01 4.06 1fovA16 ASN 36 H 0.01 0.36 -1.26 -0.55 8.53 7.10 1fovA16 ASN 36 HA 0.01 0.05 0.46 -0.75 4.76 4.53 1fovA16 ASN 36 HB2 0.00 0.05 0.01 -0.04 2.88 2.90 1fovA16 ASN 36 HB3 0.01 0.11 -0.09 -0.04 2.79 2.78 1fovA16 ASN 36 HD21 0.00 0.81 0.26 -0.04 7.03 8.06 1fovA16 ASN 36 HD22 0.02 -0.14 0.07 -0.04 7.74 7.65 1fovA16 ALA 37 H 0.02 0.59 0.17 -0.55 8.40 8.63 1fovA16 ALA 37 HA 0.03 0.14 0.70 -0.75 4.34 4.45 1fovA16 ALA 37 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 1fovA16 ALA 38 H 0.02 0.10 -0.16 -0.55 8.40 7.82 1fovA16 ALA 38 HA 0.02 0.13 0.41 -0.75 4.34 4.14 1fovA16 ALA 38 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1fovA16 LYS 39 H 0.04 0.15 -0.10 -0.55 8.42 7.96 1fovA16 LYS 39 HA 0.06 0.07 0.45 -0.75 4.32 4.15 1fovA16 LYS 39 HB2 0.03 -0.00 0.08 -0.04 1.87 1.94 1fovA16 LYS 39 HB3 0.10 0.13 -0.03 -0.04 1.79 1.94 1fovA16 LYS 39 HG2 0.24 -0.06 0.05 -0.04 1.46 1.66 1fovA16 LYS 39 HG3 0.07 0.01 0.02 -0.04 1.46 1.51 1fovA16 LYS 39 HD2 -0.15 0.02 -0.05 -0.04 1.69 1.48 1fovA16 LYS 39 HD3 0.03 0.02 -0.04 -0.04 1.68 1.64 1fovA16 LYS 39 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1fovA16 LYS 39 HE3 -0.11 0.02 -0.01 -0.04 2.99 2.86 1fovA16 ARG 40 H 0.07 0.12 -0.61 -0.55 8.46 7.48 1fovA16 ARG 40 HA 0.10 0.06 0.58 -0.75 4.34 4.32 1fovA16 ARG 40 HB2 0.06 0.13 0.22 -0.04 1.90 2.27 1fovA16 ARG 40 HB3 0.04 0.12 0.16 -0.04 1.80 2.08 1fovA16 ARG 40 HG2 0.03 -0.01 -0.08 -0.04 1.67 1.57 1fovA16 ARG 40 HG3 0.06 0.03 0.06 -0.04 1.67 1.77 1fovA16 ARG 40 HD2 0.02 -0.02 0.01 -0.04 3.22 3.20 1fovA16 ARG 40 HD3 0.03 0.01 -0.00 -0.04 3.22 3.22 1fovA16 GLU 41 H 0.03 0.53 -0.10 -0.55 8.60 8.52 1fovA16 GLU 41 HA 0.01 0.06 0.40 -0.75 4.29 4.01 1fovA16 GLU 41 HB2 0.01 0.11 0.15 -0.04 2.09 2.32 1fovA16 GLU 41 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 1fovA16 GLU 41 HG2 0.02 0.22 0.13 -0.04 2.34 2.66 1fovA16 GLU 41 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 1fovA16 GLU 42 H 0.03 0.33 -0.20 -0.55 8.60 8.21 1fovA16 GLU 42 HA 0.00 0.06 0.53 -0.75 4.29 4.13 1fovA16 GLU 42 HB2 0.03 0.05 0.10 -0.04 2.09 2.23 1fovA16 GLU 42 HB3 0.07 0.10 0.13 -0.04 1.99 2.25 1fovA16 GLU 42 HG2 0.02 0.00 -0.01 -0.04 2.34 2.31 1fovA16 GLU 42 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.25 1fovA16 MET 43 H 0.04 0.64 -0.25 -0.55 8.47 8.35 1fovA16 MET 43 HA -0.17 -0.02 0.28 -0.75 4.52 3.86 1fovA16 MET 43 HB2 0.01 0.18 0.19 -0.04 2.15 2.48 1fovA16 MET 43 HB3 -0.05 0.13 0.10 -0.04 2.03 2.17 1fovA16 MET 43 HG2 -0.27 -0.18 0.08 -0.04 2.63 2.22 1fovA16 MET 43 HG3 -1.08 0.01 0.01 -0.04 2.56 1.46 1fovA16 MET 43 HE3 0.17 0.01 -0.06 -0.04 2.10 2.18 1fovA16 ILE 44 H -0.02 0.33 -0.72 -0.55 8.25 7.29 1fovA16 ILE 44 HA -0.03 -0.04 0.42 -0.75 4.18 3.77 1fovA16 ILE 44 HB -0.01 0.15 0.17 -0.04 1.89 2.16 1fovA16 ILE 44 HG12 -0.00 -0.02 -0.05 -0.04 1.49 1.37 1fovA16 ILE 44 HG13 -0.00 0.09 0.06 -0.04 1.21 1.31 1fovA16 ILE 44 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.79 1fovA16 ILE 44 HD13 0.00 0.00 0.04 -0.04 0.88 0.89 1fovA16 LYS 45 H -0.02 0.29 -0.03 -0.55 8.42 8.10 1fovA16 LYS 45 HA -0.02 0.04 0.34 -0.75 4.32 3.92 1fovA16 LYS 45 HB2 -0.03 0.09 0.13 -0.04 1.87 2.02 1fovA16 LYS 45 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.76 1fovA16 LYS 45 HG2 -0.01 0.07 0.16 -0.04 1.46 1.64 1fovA16 LYS 45 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.45 1fovA16 LYS 45 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1fovA16 LYS 45 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1fovA16 LYS 45 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1fovA16 LYS 45 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 1fovA16 ARG 46 H -0.07 0.49 -0.14 -0.55 8.46 8.19 1fovA16 ARG 46 HA -0.10 0.08 0.31 -0.75 4.34 3.88 1fovA16 ARG 46 HB2 -0.14 0.04 -0.07 -0.04 1.90 1.68 1fovA16 ARG 46 HB3 -0.30 -0.02 -0.09 -0.04 1.80 1.35 1fovA16 ARG 46 HG2 -0.42 0.04 0.02 -0.04 1.67 1.27 1fovA16 ARG 46 HG3 -0.16 -0.01 -0.04 -0.04 1.67 1.42 1fovA16 ARG 46 HD2 -0.06 -0.03 -0.09 -0.04 3.22 2.99 1fovA16 ARG 46 HD3 -0.41 -0.01 -0.09 -0.04 3.22 2.67 1fovA16 SER 47 H -0.09 0.43 -0.19 -0.55 8.46 8.07 1fovA16 SER 47 HA -0.53 0.20 0.83 -0.75 4.49 4.24 1fovA16 SER 47 HB2 -0.33 -0.03 0.07 -0.04 3.95 3.62 1fovA16 SER 47 HB3 -0.07 0.01 -0.06 -0.04 3.93 3.76 1fovA16 GLY 48 H -0.06 0.61 0.13 -0.55 8.43 8.57 1fovA16 GLY 48 HA2 -0.02 0.07 0.37 -0.51 4.01 3.93 1fovA16 GLY 48 HA3 -0.00 0.07 0.58 -0.51 4.01 4.15 1fovA16 ARG 49 H -0.05 -0.03 -0.31 -0.55 8.46 7.53 1fovA16 ARG 49 HA 0.01 0.21 0.81 -0.75 4.34 4.61 1fovA16 ARG 49 HB2 0.00 -0.01 -0.04 -0.04 1.90 1.81 1fovA16 ARG 49 HB3 0.02 -0.12 -0.10 -0.04 1.80 1.56 1fovA16 ARG 49 HG2 0.04 0.05 -0.07 -0.04 1.67 1.64 1fovA16 ARG 49 HG3 0.08 0.20 -0.26 -0.04 1.67 1.65 1fovA16 ARG 49 HD2 0.10 -0.01 -0.06 -0.04 3.22 3.21 1fovA16 ARG 49 HD3 0.04 -0.08 -0.06 -0.04 3.22 3.08 1fovA16 THR 50 H -0.05 0.12 0.04 -0.55 8.28 7.85 1fovA16 THR 50 HA -0.04 0.03 0.19 -0.75 4.39 3.82 1fovA16 THR 50 HB 0.00 0.14 0.10 -0.04 4.32 4.52 1fovA16 THR 50 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 1fovA16 THR 51 H 0.00 -0.06 -0.44 -0.55 8.28 7.24 1fovA16 THR 51 HA 0.03 0.12 0.45 -0.75 4.39 4.23 1fovA16 THR 51 HB 0.04 -0.02 0.03 -0.04 4.32 4.33 1fovA16 THR 51 HG23 0.02 0.05 -0.13 -0.04 1.22 1.12 1fovA16 VAL 52 H 0.05 0.20 0.11 -0.55 8.24 8.05 1fovA16 VAL 52 HA 0.11 0.11 0.45 -0.75 4.13 4.04 1fovA16 VAL 52 HB 0.10 -0.03 -0.08 -0.04 2.12 2.06 1fovA16 VAL 52 HG13 0.14 0.03 -0.44 -0.04 0.97 0.66 1fovA16 VAL 52 HG23 0.04 0.00 -0.08 -0.04 0.95 0.88 1fovA16 PRO 53 HA 0.14 0.35 0.39 -0.51 4.44 4.81 1fovA16 PRO 53 HB2 0.11 0.07 -0.10 -0.04 2.28 2.31 1fovA16 PRO 53 HB3 0.11 0.01 0.11 -0.04 2.02 2.21 1fovA16 PRO 53 HG2 0.14 -0.09 -0.05 -0.04 2.03 1.99 1fovA16 PRO 53 HG3 0.14 0.18 -0.21 -0.04 2.03 2.10 1fovA16 PRO 53 HD2 0.27 0.03 0.42 -0.04 3.68 4.36 1fovA16 PRO 53 HD3 0.19 -0.10 -0.06 -0.04 3.65 3.64 1fovA16 GLN 54 H 0.19 0.30 0.17 -0.55 8.47 8.59 1fovA16 GLN 54 HA -0.00 0.35 0.67 -0.75 4.36 4.62 1fovA16 GLN 54 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 1fovA16 GLN 54 HB3 -0.20 0.05 -0.01 -0.04 2.02 1.83 1fovA16 GLN 54 HG2 0.02 0.00 -0.16 -0.04 2.40 2.22 1fovA16 GLN 54 HG3 0.04 -0.00 -0.67 -0.04 2.39 1.72 1fovA16 GLN 54 HE21 -0.03 0.49 -0.08 -0.04 6.97 7.32 1fovA16 GLN 54 HE22 -0.07 -0.20 -0.00 -0.04 7.69 7.37 1fovA16 ILE 55 H -0.09 0.57 0.26 -0.55 8.25 8.44 1fovA16 ILE 55 HA 0.14 0.33 0.94 -0.75 4.18 4.83 1fovA16 ILE 55 HB -0.04 -0.06 -0.02 -0.04 1.89 1.73 1fovA16 ILE 55 HG12 0.01 0.01 -0.10 -0.04 1.49 1.37 1fovA16 ILE 55 HG13 0.05 -0.03 -0.16 -0.04 1.21 1.03 1fovA16 ILE 55 HG23 0.06 0.02 -0.15 -0.04 0.93 0.82 1fovA16 ILE 55 HD13 0.01 -0.03 -0.25 -0.04 0.88 0.57 1fovA16 PHE 56 H 0.29 0.75 0.26 -0.55 8.34 9.08 1fovA16 PHE 56 HA 0.11 0.28 0.60 -0.75 4.62 4.86 1fovA16 PHE 56 HB2 0.14 -0.05 0.11 -0.04 3.15 3.31 1fovA16 PHE 56 HB3 0.10 -0.06 -0.22 -0.04 3.06 2.84 1fovA16 PHE 56 HD2 0.19 0.09 -0.28 -0.04 7.28 7.24 1fovA16 PHE 56 HE2 -0.32 0.11 -0.07 -0.04 7.38 7.06 1fovA16 PHE 56 HZ -0.39 -0.07 -0.40 -0.04 7.32 6.43 1fovA16 ILE 57 H 0.14 0.67 0.10 -0.55 8.25 8.61 1fovA16 ILE 57 HA 0.11 0.22 0.96 -0.75 4.18 4.72 1fovA16 ILE 57 HB 0.05 0.02 0.12 -0.04 1.89 2.05 1fovA16 ILE 57 HG12 0.06 0.05 -0.10 -0.04 1.49 1.46 1fovA16 ILE 57 HG13 0.05 -0.12 -0.20 -0.04 1.21 0.90 1fovA16 ILE 57 HG23 0.05 0.02 -0.15 -0.04 0.93 0.81 1fovA16 ILE 57 HD13 0.01 0.00 -0.07 -0.04 0.88 0.78 1fovA16 ASP 58 H 0.09 0.80 0.22 -0.55 8.40 8.97 1fovA16 ASP 58 HA 0.06 0.01 0.40 -0.75 4.63 4.35 1fovA16 ASP 58 HB2 0.05 0.07 -0.30 -0.04 2.71 2.50 1fovA16 ASP 58 HB3 0.04 0.02 0.23 -0.04 2.70 2.96 1fovA16 ALA 59 H 0.11 0.14 -0.24 -0.55 8.40 7.86 1fovA16 ALA 59 HA 0.07 -0.01 0.19 -0.75 4.34 3.83 1fovA16 ALA 59 HB3 0.04 0.05 -0.01 -0.04 1.41 1.45 1fovA16 GLN 60 H 0.13 0.44 -1.14 -0.55 8.47 7.35 1fovA16 GLN 60 HA 0.14 0.04 0.29 -0.75 4.36 4.08 1fovA16 GLN 60 HB2 0.07 0.15 0.11 -0.04 2.15 2.44 1fovA16 GLN 60 HB3 0.07 -0.05 0.15 -0.04 2.02 2.15 1fovA16 GLN 60 HG2 0.04 0.01 -0.15 -0.04 2.40 2.26 1fovA16 GLN 60 HG3 0.06 -0.02 0.01 -0.04 2.39 2.40 1fovA16 GLN 60 HE21 0.04 0.05 0.04 -0.04 6.97 7.05 1fovA16 GLN 60 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 1fovA16 HIS 61 H 0.25 0.18 0.23 -0.55 8.41 8.53 1fovA16 HIS 61 HA -0.26 0.05 0.56 -0.75 4.63 4.23 1fovA16 HIS 61 HB2 0.27 0.12 0.18 -0.04 3.26 3.80 1fovA16 HIS 61 HB3 0.04 -0.02 0.23 -0.04 3.20 3.40 1fovA16 HIS 61 HD2 -0.94 0.08 0.01 -0.04 6.97 6.07 1fovA16 HIS 61 HE1 -0.06 0.03 0.03 -0.04 7.75 7.70 1fovA16 ILE 62 H -0.18 0.45 0.38 -0.55 8.25 8.35 1fovA16 ILE 62 HA -0.17 0.09 0.43 -0.75 4.18 3.77 1fovA16 ILE 62 HB -0.13 -0.03 0.07 -0.04 1.89 1.75 1fovA16 ILE 62 HG12 -0.03 0.08 -0.14 -0.04 1.49 1.37 1fovA16 ILE 62 HG13 -0.02 -0.07 -0.13 -0.04 1.21 0.95 1fovA16 ILE 62 HG23 -0.09 -0.05 -0.24 -0.04 0.93 0.51 1fovA16 ILE 62 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.67 1fovA16 GLY 63 H -0.31 0.31 0.21 -0.55 8.43 8.09 1fovA16 GLY 63 HA2 -0.23 0.07 0.30 -0.51 4.01 3.63 1fovA16 GLY 63 HA3 -0.24 0.11 0.75 -0.51 4.01 4.12 1fovA16 GLY 64 H -0.07 0.12 0.08 -0.55 8.43 8.01 1fovA16 GLY 64 HA2 0.04 0.51 0.40 -0.51 4.01 4.46 1fovA16 GLY 64 HA3 0.03 0.00 0.32 -0.51 4.01 3.86 1fovA16 TYR 65 H 0.13 0.23 0.15 -0.55 8.29 8.25 1fovA16 TYR 65 HA -0.06 0.11 0.47 -0.75 4.56 4.33 1fovA16 TYR 65 HB2 -0.07 0.16 0.21 -0.04 3.06 3.31 1fovA16 TYR 65 HB3 -0.20 -0.03 0.21 -0.04 2.98 2.92 1fovA16 TYR 65 HD2 -0.31 -0.02 -0.01 -0.04 7.15 6.77 1fovA16 TYR 65 HE2 -0.42 0.07 -0.10 -0.04 6.85 6.37 1fovA16 ASP 66 H -0.21 0.12 -0.08 -0.55 8.40 7.68 1fovA16 ASP 66 HA -0.63 0.11 0.30 -0.75 4.63 3.66 1fovA16 ASP 66 HB2 -0.26 0.03 0.06 -0.04 2.71 2.50 1fovA16 ASP 66 HB3 -0.16 -0.01 0.07 -0.04 2.70 2.55 1fovA16 ASP 67 H -0.14 0.03 -0.60 -0.55 8.40 7.14 1fovA16 ASP 67 HA -0.11 0.14 0.53 -0.75 4.63 4.44 1fovA16 ASP 67 HB2 -0.11 0.06 -0.19 -0.04 2.71 2.43 1fovA16 ASP 67 HB3 -0.12 0.20 -0.16 -0.04 2.70 2.58 1fovA16 LEU 68 H -0.12 0.47 -0.17 -0.55 8.37 8.00 1fovA16 LEU 68 HA -0.06 0.06 0.40 -0.75 4.35 3.99 1fovA16 LEU 68 HB2 -0.04 0.02 0.02 -0.04 1.64 1.59 1fovA16 LEU 68 HB3 -0.05 0.11 0.20 -0.04 1.64 1.86 1fovA16 LEU 68 HG 0.00 -0.02 -0.06 -0.04 1.64 1.53 1fovA16 LEU 68 HD13 0.05 -0.00 -0.21 -0.04 0.93 0.73 1fovA16 LEU 68 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1fovA16 TYR 69 H -0.20 0.73 0.02 -0.55 8.29 8.29 1fovA16 TYR 69 HA -0.15 0.05 0.39 -0.75 4.56 4.10 1fovA16 TYR 69 HB2 -0.92 0.04 0.05 -0.04 3.06 2.19 1fovA16 TYR 69 HB3 -0.59 -0.01 0.08 -0.04 2.98 2.42 1fovA16 TYR 69 HD2 -0.15 -0.01 -0.02 -0.04 7.15 6.93 1fovA16 TYR 69 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 1fovA16 ALA 70 H -0.11 0.33 -0.47 -0.55 8.40 7.61 1fovA16 ALA 70 HA -0.19 0.04 0.54 -0.75 4.34 3.97 1fovA16 ALA 70 HB3 -0.10 0.04 0.12 -0.04 1.41 1.42 1fovA16 LEU 71 H -0.08 0.55 -0.11 -0.55 8.37 8.17 1fovA16 LEU 71 HA -0.06 0.07 0.52 -0.75 4.35 4.12 1fovA16 LEU 71 HB2 -0.06 0.08 0.09 -0.04 1.64 1.71 1fovA16 LEU 71 HB3 -0.05 0.11 0.18 -0.04 1.64 1.84 1fovA16 LEU 71 HG -0.03 -0.20 -0.33 -0.04 1.64 1.04 1fovA16 LEU 71 HD13 -0.03 0.03 -0.04 -0.04 0.93 0.84 1fovA16 LEU 71 HD23 -0.02 0.03 -0.12 -0.04 0.89 0.73 1fovA16 ASP 72 H -0.06 0.70 -0.14 -0.55 8.40 8.36 1fovA16 ASP 72 HA -0.04 -0.22 0.54 -0.75 4.63 4.16 1fovA16 ASP 72 HB2 -0.01 0.02 0.08 -0.04 2.71 2.76 1fovA16 ASP 72 HB3 -0.04 0.14 0.13 -0.04 2.70 2.89 1fovA16 ALA 73 H -0.16 0.38 -0.28 -0.55 8.40 7.79 1fovA16 ALA 73 HA -0.14 0.04 0.43 -0.75 4.34 3.92 1fovA16 ALA 73 HB3 -0.23 0.03 0.14 -0.04 1.41 1.32 1fovA16 ARG 74 H -0.08 0.27 -0.47 -0.55 8.46 7.62 1fovA16 ARG 74 HA -0.05 0.10 0.69 -0.75 4.34 4.33 1fovA16 ARG 74 HB2 -0.06 0.08 0.15 -0.04 1.90 2.03 1fovA16 ARG 74 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.69 1fovA16 ARG 74 HG2 -0.04 -0.03 0.04 -0.04 1.67 1.59 1fovA16 ARG 74 HG3 -0.04 0.01 0.12 -0.04 1.67 1.73 1fovA16 ARG 74 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1fovA16 ARG 74 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.12 1fovA16 GLY 75 H -0.06 0.34 -0.59 -0.55 8.43 7.57 1fovA16 GLY 75 HA2 -0.03 0.00 0.35 -0.51 4.01 3.82 1fovA16 GLY 75 HA3 -0.03 0.07 0.48 -0.51 4.01 4.02 1fovA16 GLY 76 H -0.04 0.48 -0.12 -0.55 8.43 8.21 1fovA16 GLY 76 HA2 -0.02 0.17 0.62 -0.51 4.01 4.28 1fovA16 GLY 76 HA3 -0.02 0.02 0.21 -0.51 4.01 3.71 1fovA16 LEU 77 H -0.02 0.13 -0.22 -0.55 8.37 7.71 1fovA16 LEU 77 HA -0.00 0.11 0.29 -0.75 4.35 3.99 1fovA16 LEU 77 HB2 -0.02 -0.01 -0.09 -0.04 1.64 1.47 1fovA16 LEU 77 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.58 1fovA16 LEU 77 HG 0.00 0.06 -0.33 -0.04 1.64 1.32 1fovA16 LEU 77 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 1fovA16 LEU 77 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.74 1fovA16 ASP 78 H -0.01 0.05 -0.13 -0.55 8.40 7.77 1fovA16 ASP 78 HA 0.01 0.07 0.21 -0.75 4.63 4.16 1fovA16 ASP 78 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.71 1fovA16 ASP 78 HB3 -0.00 0.11 0.03 -0.04 2.70 2.79 1fovA16 PRO 79 HA 0.01 0.03 0.18 -0.51 4.44 4.15 1fovA16 PRO 79 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 1fovA16 PRO 79 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 1fovA16 PRO 79 HG2 -0.00 0.11 -0.11 -0.04 2.03 1.99 1fovA16 PRO 79 HG3 -0.01 0.13 0.06 -0.04 2.03 2.17 1fovA16 PRO 79 HD2 -0.01 -0.10 -0.78 -0.04 3.68 2.76 1fovA16 PRO 79 HD3 -0.01 0.10 -0.01 -0.04 3.65 3.69 1fovA16 LEU 80 H 0.01 0.33 -0.65 -0.55 8.37 7.51 1fovA16 LEU 80 HA 0.02 0.09 0.79 -0.75 4.35 4.50 1fovA16 LEU 80 HB2 0.02 0.12 0.14 -0.04 1.64 1.88 1fovA16 LEU 80 HB3 0.03 -0.09 -0.02 -0.04 1.64 1.52 1fovA16 LEU 80 HG 0.01 0.07 -0.03 -0.04 1.64 1.65 1fovA16 LEU 80 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.83 1fovA16 LEU 80 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.85 1fovA16 LEU 81 H 0.02 0.48 0.06 -0.55 8.37 8.38 1fovA16 LEU 81 HA 0.04 0.15 0.50 -0.75 4.35 4.29 1fovA16 LEU 81 HB2 0.02 0.03 0.01 -0.04 1.64 1.67 1fovA16 LEU 81 HB3 0.04 -0.03 0.07 -0.04 1.64 1.68 1fovA16 LEU 81 HG 0.04 -0.06 -0.07 -0.04 1.64 1.51 1fovA16 LEU 81 HD13 0.02 -0.05 -0.07 -0.04 0.93 0.79 1fovA16 LEU 81 HD23 0.09 0.00 0.10 -0.04 0.89 1.03 1fovA16 LYS 82 H 0.02 0.13 -0.55 -0.55 8.42 7.46 1fovA16 LYS 82 HA 0.02 0.18 0.67 -0.75 4.32 4.44 1fovA16 LYS 82 HB2 0.02 0.02 -0.04 -0.04 1.87 1.83 1fovA16 LYS 82 HB3 0.02 0.04 -0.22 -0.04 1.79 1.59 1fovA16 LYS 82 HG2 0.01 -0.10 -0.22 -0.04 1.46 1.11 1fovA16 LYS 82 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.33 1fovA16 LYS 82 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 1fovA16 LYS 82 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1fovA16 LYS 82 HE2 0.01 0.08 -0.04 -0.04 2.99 3.01 1fovA16 LYS 82 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87