============================================================================= 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 6.517 2.400 -1.764 -99.200 -91.000 TYR 13 0.840 0.286 -9.465 7.904 -99.200 -91.000 HIS 15 0.900 -2.530 -12.722 -1.469 -99.200 -91.000 PHE 28 1.000 -4.119 -2.609 -6.830 -99.200 -91.000 PHE 56 1.000 3.103 5.986 1.405 -99.200 -91.000 HIS 61 0.900 2.820 5.333 6.368 -99.200 -91.000 TYR 65 0.840 -5.574 -7.273 4.631 -99.200 -91.000 TYR 69 0.840 -10.778 -6.226 4.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fovA19 ALA 1 HA 0.04 -0.13 0.20 -0.75 4.34 3.69 1fovA19 ALA 1 HB3 0.04 0.00 -0.08 -0.04 1.41 1.33 1fovA19 ASN 2 H 0.06 0.03 0.08 -0.55 8.53 8.15 1fovA19 ASN 2 HA 0.06 0.20 0.84 -0.75 4.76 5.11 1fovA19 ASN 2 HB2 0.06 -0.17 0.12 -0.04 2.88 2.86 1fovA19 ASN 2 HB3 0.04 0.08 0.03 -0.04 2.79 2.90 1fovA19 ASN 2 HD21 0.02 0.01 -0.05 -0.04 7.03 6.97 1fovA19 ASN 2 HD22 0.02 0.01 -0.06 -0.04 7.74 7.67 1fovA19 VAL 3 H 0.10 0.22 0.16 -0.55 8.24 8.17 1fovA19 VAL 3 HA 0.13 0.24 0.92 -0.75 4.13 4.67 1fovA19 VAL 3 HB 0.21 -0.27 0.11 -0.04 2.12 2.12 1fovA19 VAL 3 HG13 0.09 -0.00 0.02 -0.04 0.97 1.04 1fovA19 VAL 3 HG23 0.10 0.06 0.09 -0.04 0.95 1.16 1fovA19 GLU 4 H 0.21 0.52 0.24 -0.55 8.60 9.02 1fovA19 GLU 4 HA 0.05 0.19 0.56 -0.75 4.29 4.34 1fovA19 GLU 4 HB2 0.12 -0.03 -0.36 -0.04 2.09 1.79 1fovA19 GLU 4 HB3 0.11 -0.03 0.02 -0.04 1.99 2.05 1fovA19 GLU 4 HG2 -0.09 -0.03 -0.08 -0.04 2.34 2.09 1fovA19 GLU 4 HG3 -0.03 0.08 -0.01 -0.04 2.34 2.34 1fovA19 ILE 5 H 0.05 0.63 0.30 -0.55 8.25 8.67 1fovA19 ILE 5 HA 0.28 0.32 1.23 -0.75 4.18 5.25 1fovA19 ILE 5 HB 0.16 -0.01 -0.12 -0.04 1.89 1.88 1fovA19 ILE 5 HG12 0.14 -0.03 -0.23 -0.04 1.49 1.33 1fovA19 ILE 5 HG13 0.17 0.03 -0.06 -0.04 1.21 1.30 1fovA19 ILE 5 HG23 0.23 0.05 -0.09 -0.04 0.93 1.08 1fovA19 ILE 5 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.76 1fovA19 TYR 6 H 0.43 0.66 0.30 -0.55 8.29 9.14 1fovA19 TYR 6 HA 0.06 0.22 0.69 -0.75 4.56 4.78 1fovA19 TYR 6 HB2 0.11 -0.03 0.25 -0.04 3.06 3.35 1fovA19 TYR 6 HB3 0.06 0.04 0.05 -0.04 2.98 3.09 1fovA19 TYR 6 HD2 0.08 0.12 -0.05 -0.04 7.15 7.26 1fovA19 TYR 6 HE2 -0.23 0.03 -0.09 -0.04 6.85 6.52 1fovA19 THR 7 H 0.07 0.56 0.28 -0.55 8.28 8.65 1fovA19 THR 7 HA 0.11 0.08 0.77 -0.75 4.39 4.60 1fovA19 THR 7 HB 0.08 -0.06 0.05 -0.04 4.32 4.35 1fovA19 THR 7 HG23 0.10 0.06 -0.39 -0.04 1.22 0.96 1fovA19 LYS 8 H 0.07 0.19 0.09 -0.55 8.42 8.21 1fovA19 LYS 8 HA 0.04 0.05 0.79 -0.75 4.32 4.45 1fovA19 LYS 8 HB2 0.04 -0.03 0.15 -0.04 1.87 1.99 1fovA19 LYS 8 HB3 0.05 0.03 0.03 -0.04 1.79 1.86 1fovA19 LYS 8 HG2 0.08 -0.03 -0.42 -0.04 1.46 1.05 1fovA19 LYS 8 HG3 0.07 0.05 0.04 -0.04 1.46 1.58 1fovA19 LYS 8 HD2 0.05 0.02 -0.05 -0.04 1.69 1.68 1fovA19 LYS 8 HD3 0.06 0.02 -0.07 -0.04 1.68 1.64 1fovA19 LYS 8 HE2 0.06 -0.07 0.03 -0.04 2.99 2.97 1fovA19 LYS 8 HE3 0.05 0.07 0.08 -0.04 2.99 3.15 1fovA19 GLU 9 H 0.03 0.12 0.15 -0.55 8.60 8.35 1fovA19 GLU 9 HA 0.02 0.11 0.46 -0.75 4.29 4.12 1fovA19 GLU 9 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 1fovA19 GLU 9 HB3 0.01 -0.01 0.15 -0.04 1.99 2.10 1fovA19 GLU 9 HG2 0.02 0.01 0.09 -0.04 2.34 2.41 1fovA19 GLU 9 HG3 0.02 -0.11 0.15 -0.04 2.34 2.36 1fovA19 THR 10 H 0.03 0.16 -0.12 -0.55 8.28 7.81 1fovA19 THR 10 HA 0.02 0.17 0.60 -0.75 4.39 4.43 1fovA19 THR 10 HB 0.01 0.09 -0.09 -0.04 4.32 4.30 1fovA19 THR 10 HG23 0.03 -0.00 -0.04 -0.04 1.22 1.16 1fovA19 CYS 11 H 0.04 0.17 -0.06 -0.55 8.50 8.11 1fovA19 CYS 11 HA 0.10 0.12 0.30 -0.75 4.58 4.35 1fovA19 CYS 11 HB2 0.09 0.28 0.44 -0.04 2.97 3.74 1fovA19 CYS 11 HB3 0.09 -0.03 0.04 -0.04 2.97 3.02 1fovA19 PRO 12 HA 0.03 0.14 0.40 -0.51 4.44 4.49 1fovA19 PRO 12 HB2 -0.21 0.09 0.07 -0.04 2.28 2.18 1fovA19 PRO 12 HB3 -0.06 0.10 0.15 -0.04 2.02 2.16 1fovA19 PRO 12 HG2 -0.18 0.02 0.13 -0.04 2.03 1.96 1fovA19 PRO 12 HG3 -0.05 0.14 0.10 -0.04 2.03 2.18 1fovA19 PRO 12 HD2 0.11 0.15 0.21 -0.04 3.68 4.11 1fovA19 PRO 12 HD3 0.03 0.16 0.19 -0.04 3.65 3.98 1fovA19 TYR 13 H 0.14 0.17 -0.18 -0.55 8.29 7.87 1fovA19 TYR 13 HA -0.10 0.12 0.41 -0.75 4.56 4.24 1fovA19 TYR 13 HB2 0.06 0.06 0.10 -0.04 3.06 3.23 1fovA19 TYR 13 HB3 0.11 -0.12 0.14 -0.04 2.98 3.07 1fovA19 TYR 13 HD2 0.15 -0.05 0.07 -0.04 7.15 7.28 1fovA19 TYR 13 HE2 0.08 0.05 0.03 -0.04 6.85 6.97 1fovA19 CYS 14 H 0.14 0.13 -0.29 -0.55 8.50 7.93 1fovA19 CYS 14 HA 0.09 0.03 0.48 -0.75 4.58 4.41 1fovA19 CYS 14 HB2 0.09 0.18 0.14 -0.04 2.97 3.35 1fovA19 CYS 14 HB3 0.09 0.04 0.00 -0.04 2.97 3.06 1fovA19 HIS 15 H 0.09 0.45 -0.09 -0.55 8.41 8.30 1fovA19 HIS 15 HA -0.03 0.05 0.44 -0.75 4.63 4.34 1fovA19 HIS 15 HB2 -0.04 0.01 0.07 -0.04 3.26 3.27 1fovA19 HIS 15 HB3 -0.08 0.05 0.18 -0.04 3.20 3.31 1fovA19 HIS 15 HD2 -0.13 0.01 0.01 -0.04 6.97 6.81 1fovA19 HIS 15 HE1 -0.05 0.03 -0.05 -0.04 7.75 7.63 1fovA19 ARG 16 H -0.34 0.53 -0.10 -0.55 8.46 8.00 1fovA19 ARG 16 HA -0.80 0.05 0.33 -0.75 4.34 3.16 1fovA19 ARG 16 HB2 -1.05 -0.01 0.21 -0.04 1.90 1.01 1fovA19 ARG 16 HB3 -2.16 -0.00 0.02 -0.04 1.80 -0.39 1fovA19 ARG 16 HG2 -0.37 0.15 0.04 -0.04 1.67 1.45 1fovA19 ARG 16 HG3 -0.48 -0.05 0.00 -0.04 1.67 1.10 1fovA19 ARG 16 HD2 -0.43 0.01 0.02 -0.04 3.22 2.78 1fovA19 ARG 16 HD3 -0.37 -0.00 -0.01 -0.04 3.22 2.79 1fovA19 ALA 17 H -0.27 0.58 -0.07 -0.55 8.40 8.09 1fovA19 ALA 17 HA 0.07 0.03 0.43 -0.75 4.34 4.12 1fovA19 ALA 17 HB3 0.10 -0.01 0.08 -0.04 1.41 1.54 1fovA19 LYS 18 H -0.08 0.66 -0.04 -0.55 8.42 8.40 1fovA19 LYS 18 HA -0.22 0.01 0.39 -0.75 4.32 3.75 1fovA19 LYS 18 HB2 0.07 0.07 0.08 -0.04 1.87 2.05 1fovA19 LYS 18 HB3 0.28 -0.00 -0.02 -0.04 1.79 2.01 1fovA19 LYS 18 HG2 0.25 -0.04 -0.06 -0.04 1.46 1.57 1fovA19 LYS 18 HG3 0.09 0.07 -0.01 -0.04 1.46 1.58 1fovA19 LYS 18 HD2 0.22 0.02 -0.09 -0.04 1.69 1.80 1fovA19 LYS 18 HD3 0.15 -0.03 -0.11 -0.04 1.68 1.65 1fovA19 LYS 18 HE2 0.09 -0.04 -0.24 -0.04 2.99 2.77 1fovA19 LYS 18 HE3 0.11 0.04 -0.11 -0.04 2.99 2.99 1fovA19 ALA 19 H -0.23 0.66 -0.21 -0.55 8.40 8.08 1fovA19 ALA 19 HA -0.02 0.02 0.42 -0.75 4.34 4.00 1fovA19 ALA 19 HB3 -0.30 0.01 0.07 -0.04 1.41 1.15 1fovA19 LEU 20 H -0.23 0.53 -0.15 -0.55 8.37 7.98 1fovA19 LEU 20 HA -0.15 0.02 0.38 -0.75 4.35 3.84 1fovA19 LEU 20 HB2 -0.17 0.04 0.14 -0.04 1.64 1.61 1fovA19 LEU 20 HB3 -0.13 0.09 0.16 -0.04 1.64 1.73 1fovA19 LEU 20 HG -0.14 -0.00 -0.09 -0.04 1.64 1.37 1fovA19 LEU 20 HD13 -0.64 -0.01 0.01 -0.04 0.93 0.25 1fovA19 LEU 20 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.68 1fovA19 LEU 21 H -0.25 0.53 -0.15 -0.55 8.37 7.95 1fovA19 LEU 21 HA -0.19 0.02 0.36 -0.75 4.35 3.78 1fovA19 LEU 21 HB2 -1.22 0.11 0.09 -0.04 1.64 0.58 1fovA19 LEU 21 HB3 -1.03 -0.00 -0.08 -0.04 1.64 0.49 1fovA19 LEU 21 HG -0.34 0.15 0.01 -0.04 1.64 1.42 1fovA19 LEU 21 HD13 -0.63 -0.03 -0.12 -0.04 0.93 0.12 1fovA19 LEU 21 HD23 -0.17 -0.01 -0.09 -0.04 0.89 0.58 1fovA19 SER 22 H -0.05 0.54 -0.18 -0.55 8.46 8.23 1fovA19 SER 22 HA 0.19 0.07 0.57 -0.75 4.49 4.56 1fovA19 SER 22 HB2 0.08 0.07 0.15 -0.04 3.95 4.21 1fovA19 SER 22 HB3 0.10 -0.03 0.06 -0.04 3.93 4.01 1fovA19 SER 23 H -0.03 0.49 -0.18 -0.55 8.46 8.19 1fovA19 SER 23 HA 0.01 0.02 0.54 -0.75 4.49 4.31 1fovA19 SER 23 HB2 -0.04 0.11 0.16 -0.04 3.95 4.13 1fovA19 SER 23 HB3 -0.01 -0.07 0.06 -0.04 3.93 3.88 1fovA19 LYS 24 H -0.03 0.40 -0.17 -0.55 8.42 8.07 1fovA19 LYS 24 HA 0.01 0.07 0.59 -0.75 4.32 4.23 1fovA19 LYS 24 HB2 -0.03 0.02 0.11 -0.04 1.87 1.93 1fovA19 LYS 24 HB3 0.00 -0.00 0.04 -0.04 1.79 1.79 1fovA19 LYS 24 HG2 -0.02 0.08 -0.02 -0.04 1.46 1.46 1fovA19 LYS 24 HG3 -0.01 -0.10 -0.05 -0.04 1.46 1.26 1fovA19 LYS 24 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 1fovA19 LYS 24 HD3 0.01 0.01 -0.10 -0.04 1.68 1.56 1fovA19 LYS 24 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.95 1fovA19 LYS 24 HE3 0.04 -0.06 -0.05 -0.04 2.99 2.88 1fovA19 GLY 25 H 0.04 0.13 -0.47 -0.55 8.43 7.59 1fovA19 GLY 25 HA2 0.08 0.02 0.34 -0.51 4.01 3.93 1fovA19 GLY 25 HA3 0.04 -0.01 0.33 -0.51 4.01 3.86 1fovA19 VAL 26 H 0.08 0.31 -0.17 -0.55 8.24 7.92 1fovA19 VAL 26 HA 0.07 0.17 0.54 -0.75 4.13 4.16 1fovA19 VAL 26 HB 0.07 0.05 0.12 -0.04 2.12 2.32 1fovA19 VAL 26 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.79 1fovA19 VAL 26 HG23 0.02 -0.03 -0.19 -0.04 0.95 0.70 1fovA19 SER 27 H 0.10 0.25 0.18 -0.55 8.46 8.45 1fovA19 SER 27 HA 0.09 0.11 0.82 -0.75 4.49 4.75 1fovA19 SER 27 HB2 0.06 0.05 0.20 -0.04 3.95 4.22 1fovA19 SER 27 HB3 0.04 -0.02 0.08 -0.04 3.93 3.99 1fovA19 PHE 28 H -0.01 0.29 0.15 -0.55 8.34 8.22 1fovA19 PHE 28 HA 0.01 0.08 0.59 -0.75 4.62 4.55 1fovA19 PHE 28 HB2 0.02 -0.10 0.01 -0.04 3.15 3.05 1fovA19 PHE 28 HB3 0.02 0.11 -0.36 -0.04 3.06 2.79 1fovA19 PHE 28 HD2 0.01 0.08 -0.38 -0.04 7.28 6.95 1fovA19 PHE 28 HE2 0.00 -0.00 -0.20 -0.04 7.38 7.14 1fovA19 PHE 28 HZ -0.00 0.06 -0.03 -0.04 7.32 7.30 1fovA19 GLN 29 H 0.21 0.18 -0.01 -0.55 8.47 8.31 1fovA19 GLN 29 HA -0.09 0.15 0.85 -0.75 4.36 4.52 1fovA19 GLN 29 HB2 -0.02 0.05 -0.09 -0.04 2.15 2.05 1fovA19 GLN 29 HB3 0.03 0.24 0.06 -0.04 2.02 2.32 1fovA19 GLN 29 HG2 -0.04 0.02 -0.05 -0.04 2.40 2.29 1fovA19 GLN 29 HG3 -0.07 -0.09 -0.40 -0.04 2.39 1.78 1fovA19 GLN 29 HE21 -0.10 0.38 -0.02 -0.04 6.97 7.19 1fovA19 GLN 29 HE22 -0.07 -0.04 0.05 -0.04 7.69 7.58 1fovA19 GLU 30 H -0.08 0.25 0.19 -0.55 8.60 8.42 1fovA19 GLU 30 HA 0.00 0.19 0.98 -0.75 4.29 4.71 1fovA19 GLU 30 HB2 0.03 0.01 0.03 -0.04 2.09 2.13 1fovA19 GLU 30 HB3 0.09 -0.02 -0.10 -0.04 1.99 1.92 1fovA19 GLU 30 HG2 -0.09 0.00 0.06 -0.04 2.34 2.27 1fovA19 GLU 30 HG3 -0.04 0.01 -0.12 -0.04 2.34 2.14 1fovA19 LEU 31 H -0.15 0.72 0.22 -0.55 8.37 8.61 1fovA19 LEU 31 HA -0.20 0.20 0.80 -0.75 4.35 4.40 1fovA19 LEU 31 HB2 -1.24 -0.06 -0.08 -0.04 1.64 0.22 1fovA19 LEU 31 HB3 -0.71 0.03 -0.03 -0.04 1.64 0.89 1fovA19 LEU 31 HG -0.28 0.18 -0.49 -0.04 1.64 1.01 1fovA19 LEU 31 HD13 -0.42 -0.00 -0.26 -0.04 0.93 0.21 1fovA19 LEU 31 HD23 -0.35 0.01 -0.10 -0.04 0.89 0.41 1fovA19 PRO 32 HA 0.01 0.13 0.49 -0.51 4.44 4.56 1fovA19 PRO 32 HB2 -0.01 0.04 0.04 -0.04 2.28 2.31 1fovA19 PRO 32 HB3 0.00 0.00 0.03 -0.04 2.02 2.01 1fovA19 PRO 32 HG2 -0.03 0.06 0.04 -0.04 2.03 2.07 1fovA19 PRO 32 HG3 -0.03 0.03 -0.04 -0.04 2.03 1.96 1fovA19 PRO 32 HD2 -0.06 0.10 0.20 -0.04 3.68 3.88 1fovA19 PRO 32 HD3 -0.08 0.30 0.02 -0.04 3.65 3.84 1fovA19 ILE 33 H 0.05 0.69 0.42 -0.55 8.25 8.86 1fovA19 ILE 33 HA 0.06 0.10 0.64 -0.75 4.18 4.24 1fovA19 ILE 33 HB 0.07 -0.05 -0.02 -0.04 1.89 1.85 1fovA19 ILE 33 HG12 0.28 0.01 -0.09 -0.04 1.49 1.65 1fovA19 ILE 33 HG13 0.15 0.15 0.09 -0.04 1.21 1.57 1fovA19 ILE 33 HG23 0.08 0.01 -0.05 -0.04 0.93 0.92 1fovA19 ILE 33 HD13 0.13 -0.01 -0.22 -0.04 0.88 0.74 1fovA19 ASP 34 H 0.03 0.12 -0.18 -0.55 8.40 7.82 1fovA19 ASP 34 HA 0.03 0.04 0.56 -0.75 4.63 4.49 1fovA19 ASP 34 HB2 0.02 -0.20 0.14 -0.04 2.71 2.64 1fovA19 ASP 34 HB3 0.01 0.08 0.06 -0.04 2.70 2.81 1fovA19 GLY 35 H 0.02 0.12 0.21 -0.55 8.43 8.23 1fovA19 GLY 35 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 1fovA19 GLY 35 HA3 0.01 0.06 0.35 -0.51 4.01 3.91 1fovA19 ASN 36 H 0.02 0.25 -0.13 -0.55 8.53 8.13 1fovA19 ASN 36 HA 0.01 0.10 0.71 -0.75 4.76 4.82 1fovA19 ASN 36 HB2 0.01 0.13 -0.23 -0.04 2.88 2.76 1fovA19 ASN 36 HB3 0.02 0.06 -0.62 -0.04 2.79 2.21 1fovA19 ASN 36 HD21 0.05 0.20 -0.22 -0.04 7.03 7.01 1fovA19 ASN 36 HD22 0.05 -0.16 -0.38 -0.04 7.74 7.21 1fovA19 ALA 37 H 0.02 -0.03 0.16 -0.55 8.40 8.00 1fovA19 ALA 37 HA 0.02 0.17 0.63 -0.75 4.34 4.40 1fovA19 ALA 37 HB3 0.01 0.06 -0.03 -0.04 1.41 1.41 1fovA19 ALA 38 H 0.01 0.19 0.19 -0.55 8.40 8.24 1fovA19 ALA 38 HA 0.01 0.15 0.47 -0.75 4.34 4.21 1fovA19 ALA 38 HB3 0.01 0.05 0.16 -0.04 1.41 1.58 1fovA19 LYS 39 H 0.02 0.11 -0.04 -0.55 8.42 7.96 1fovA19 LYS 39 HA 0.05 0.11 0.37 -0.75 4.32 4.10 1fovA19 LYS 39 HB2 0.03 -0.02 0.08 -0.04 1.87 1.92 1fovA19 LYS 39 HB3 0.07 0.11 -0.06 -0.04 1.79 1.87 1fovA19 LYS 39 HG2 0.19 0.00 0.02 -0.04 1.46 1.63 1fovA19 LYS 39 HG3 0.06 -0.01 0.02 -0.04 1.46 1.49 1fovA19 LYS 39 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.60 1fovA19 LYS 39 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.62 1fovA19 LYS 39 HE2 0.03 0.03 -0.14 -0.04 2.99 2.87 1fovA19 LYS 39 HE3 -0.10 -0.12 -0.10 -0.04 2.99 2.63 1fovA19 ARG 40 H 0.03 0.11 -0.95 -0.55 8.46 7.09 1fovA19 ARG 40 HA 0.02 0.13 0.68 -0.75 4.34 4.42 1fovA19 ARG 40 HB2 0.03 0.00 -0.02 -0.04 1.90 1.87 1fovA19 ARG 40 HB3 0.01 0.12 0.17 -0.04 1.80 2.06 1fovA19 ARG 40 HG2 -0.00 -0.01 -0.10 -0.04 1.67 1.51 1fovA19 ARG 40 HG3 0.02 0.05 0.05 -0.04 1.67 1.74 1fovA19 ARG 40 HD2 0.02 0.05 0.06 -0.04 3.22 3.31 1fovA19 ARG 40 HD3 0.01 -0.03 0.05 -0.04 3.22 3.21 1fovA19 GLU 41 H 0.00 0.64 0.13 -0.55 8.60 8.82 1fovA19 GLU 41 HA -0.02 0.06 0.45 -0.75 4.29 4.04 1fovA19 GLU 41 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 1fovA19 GLU 41 HB3 -0.00 0.01 0.12 -0.04 1.99 2.08 1fovA19 GLU 41 HG2 0.00 0.05 0.25 -0.04 2.34 2.59 1fovA19 GLU 41 HG3 -0.00 0.04 -0.02 -0.04 2.34 2.32 1fovA19 GLU 42 H -0.00 0.42 -0.24 -0.55 8.60 8.23 1fovA19 GLU 42 HA -0.03 0.07 0.56 -0.75 4.29 4.14 1fovA19 GLU 42 HB2 0.01 0.03 0.06 -0.04 2.09 2.14 1fovA19 GLU 42 HB3 0.04 0.07 0.09 -0.04 1.99 2.14 1fovA19 GLU 42 HG2 0.04 0.00 -0.05 -0.04 2.34 2.29 1fovA19 GLU 42 HG3 -0.02 0.00 -0.23 -0.04 2.34 2.05 1fovA19 MET 43 H -0.07 0.39 -0.30 -0.55 8.47 7.94 1fovA19 MET 43 HA -0.35 0.01 0.29 -0.75 4.52 3.73 1fovA19 MET 43 HB2 -0.61 0.05 0.12 -0.04 2.15 1.67 1fovA19 MET 43 HB3 -0.17 0.13 0.17 -0.04 2.03 2.13 1fovA19 MET 43 HG2 -0.20 -0.15 -0.03 -0.04 2.63 2.21 1fovA19 MET 43 HG3 -0.43 -0.03 0.09 -0.04 2.56 2.14 1fovA19 MET 43 HE3 0.03 0.02 -0.06 -0.04 2.10 2.05 1fovA19 ILE 44 H -0.07 0.33 -0.53 -0.55 8.25 7.44 1fovA19 ILE 44 HA -0.06 -0.04 0.36 -0.75 4.18 3.69 1fovA19 ILE 44 HB -0.03 0.11 0.15 -0.04 1.89 2.08 1fovA19 ILE 44 HG12 -0.03 0.06 -0.13 -0.04 1.49 1.35 1fovA19 ILE 44 HG13 -0.02 -0.05 -0.07 -0.04 1.21 1.04 1fovA19 ILE 44 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 1fovA19 ILE 44 HD13 -0.02 -0.01 -0.27 -0.04 0.88 0.54 1fovA19 LYS 45 H -0.04 0.52 -0.05 -0.55 8.42 8.29 1fovA19 LYS 45 HA -0.02 0.02 0.43 -0.75 4.32 4.00 1fovA19 LYS 45 HB2 -0.03 0.09 0.24 -0.04 1.87 2.13 1fovA19 LYS 45 HB3 -0.02 -0.02 -0.01 -0.04 1.79 1.69 1fovA19 LYS 45 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.45 1fovA19 LYS 45 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 1fovA19 LYS 45 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1fovA19 LYS 45 HD3 -0.00 0.02 0.07 -0.04 1.68 1.73 1fovA19 LYS 45 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1fovA19 LYS 45 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1fovA19 ARG 46 H -0.08 0.52 -0.21 -0.55 8.46 8.14 1fovA19 ARG 46 HA 0.02 0.11 0.45 -0.75 4.34 4.17 1fovA19 ARG 46 HB2 -0.22 -0.03 -0.01 -0.04 1.90 1.59 1fovA19 ARG 46 HB3 -0.26 -0.03 -0.06 -0.04 1.80 1.41 1fovA19 ARG 46 HG2 -0.08 0.07 -0.09 -0.04 1.67 1.53 1fovA19 ARG 46 HG3 -0.18 -0.08 -0.15 -0.04 1.67 1.22 1fovA19 ARG 46 HD2 -0.05 0.04 -0.01 -0.04 3.22 3.16 1fovA19 ARG 46 HD3 -0.03 0.02 -0.11 -0.04 3.22 3.05 1fovA19 SER 47 H -0.07 0.48 -0.01 -0.55 8.46 8.31 1fovA19 SER 47 HA -0.31 0.21 0.90 -0.75 4.49 4.53 1fovA19 SER 47 HB2 -0.70 -0.03 0.12 -0.04 3.95 3.30 1fovA19 SER 47 HB3 -0.13 0.01 -0.03 -0.04 3.93 3.73 1fovA19 GLY 48 H -0.05 0.46 0.09 -0.55 8.43 8.38 1fovA19 GLY 48 HA2 -0.02 0.13 0.40 -0.51 4.01 4.00 1fovA19 GLY 48 HA3 -0.02 0.06 0.51 -0.51 4.01 4.05 1fovA19 ARG 49 H -0.09 0.03 -0.89 -0.55 8.46 6.96 1fovA19 ARG 49 HA -0.02 0.14 0.36 -0.75 4.34 4.06 1fovA19 ARG 49 HB2 -0.08 -0.04 0.08 -0.04 1.90 1.82 1fovA19 ARG 49 HB3 -0.01 -0.16 -0.03 -0.04 1.80 1.56 1fovA19 ARG 49 HG2 0.01 0.06 -0.08 -0.04 1.67 1.62 1fovA19 ARG 49 HG3 0.05 0.10 0.02 -0.04 1.67 1.80 1fovA19 ARG 49 HD2 0.05 0.03 -0.02 -0.04 3.22 3.23 1fovA19 ARG 49 HD3 0.04 -0.05 -0.06 -0.04 3.22 3.11 1fovA19 THR 50 H -0.08 0.13 0.00 -0.55 8.28 7.79 1fovA19 THR 50 HA -0.07 0.03 0.22 -0.75 4.39 3.81 1fovA19 THR 50 HB -0.05 -0.02 -0.28 -0.04 4.32 3.94 1fovA19 THR 50 HG23 -0.01 0.05 0.00 -0.04 1.22 1.22 1fovA19 THR 51 H -0.01 -0.06 -0.51 -0.55 8.28 7.15 1fovA19 THR 51 HA 0.02 0.09 0.52 -0.75 4.39 4.27 1fovA19 THR 51 HB 0.01 -0.02 0.09 -0.04 4.32 4.36 1fovA19 THR 51 HG23 0.00 0.04 -0.08 -0.04 1.22 1.14 1fovA19 VAL 52 H 0.03 0.15 0.13 -0.55 8.24 8.00 1fovA19 VAL 52 HA 0.09 0.16 0.63 -0.75 4.13 4.26 1fovA19 VAL 52 HB 0.10 -0.08 0.05 -0.04 2.12 2.15 1fovA19 VAL 52 HG13 0.11 0.04 -0.26 -0.04 0.97 0.82 1fovA19 VAL 52 HG23 0.07 0.00 -0.00 -0.04 0.95 0.98 1fovA19 PRO 53 HA 0.13 0.23 0.41 -0.51 4.44 4.70 1fovA19 PRO 53 HB2 0.13 0.01 -0.10 -0.04 2.28 2.28 1fovA19 PRO 53 HB3 0.13 0.10 0.02 -0.04 2.02 2.23 1fovA19 PRO 53 HG2 0.20 -0.10 -0.02 -0.04 2.03 2.07 1fovA19 PRO 53 HG3 0.18 -0.08 -0.24 -0.04 2.03 1.85 1fovA19 PRO 53 HD2 0.02 -0.04 0.31 -0.04 3.68 3.93 1fovA19 PRO 53 HD3 0.05 0.12 0.39 -0.04 3.65 4.17 1fovA19 GLN 54 H 0.21 0.32 0.13 -0.55 8.47 8.58 1fovA19 GLN 54 HA 0.15 0.29 0.77 -0.75 4.36 4.83 1fovA19 GLN 54 HB2 0.12 0.08 0.02 -0.04 2.15 2.33 1fovA19 GLN 54 HB3 0.25 -0.03 0.16 -0.04 2.02 2.35 1fovA19 GLN 54 HG2 -0.08 -0.11 0.00 -0.04 2.40 2.17 1fovA19 GLN 54 HG3 -0.12 0.05 0.04 -0.04 2.39 2.32 1fovA19 GLN 54 HE21 0.03 0.46 -0.36 -0.04 6.97 7.05 1fovA19 GLN 54 HE22 0.05 -0.07 -0.35 -0.04 7.69 7.27 1fovA19 ILE 55 H 0.12 0.65 0.26 -0.55 8.25 8.73 1fovA19 ILE 55 HA 0.29 0.25 1.09 -0.75 4.18 5.06 1fovA19 ILE 55 HB 0.05 -0.05 -0.03 -0.04 1.89 1.82 1fovA19 ILE 55 HG12 0.07 0.01 -0.09 -0.04 1.49 1.44 1fovA19 ILE 55 HG13 0.12 -0.06 -0.10 -0.04 1.21 1.14 1fovA19 ILE 55 HG23 0.09 0.03 -0.04 -0.04 0.93 0.97 1fovA19 ILE 55 HD13 0.09 -0.01 -0.31 -0.04 0.88 0.61 1fovA19 PHE 56 H 0.39 0.53 0.40 -0.55 8.34 9.11 1fovA19 PHE 56 HA 0.12 0.27 0.74 -0.75 4.62 4.99 1fovA19 PHE 56 HB2 0.15 0.00 0.06 -0.04 3.15 3.32 1fovA19 PHE 56 HB3 0.10 -0.09 -0.25 -0.04 3.06 2.79 1fovA19 PHE 56 HD2 0.16 0.06 -0.40 -0.04 7.28 7.07 1fovA19 PHE 56 HE2 -0.11 0.09 -0.08 -0.04 7.38 7.25 1fovA19 PHE 56 HZ -0.33 -0.01 -0.41 -0.04 7.32 6.53 1fovA19 ILE 57 H 0.12 0.59 0.10 -0.55 8.25 8.52 1fovA19 ILE 57 HA 0.12 0.23 0.63 -0.75 4.18 4.41 1fovA19 ILE 57 HB 0.05 0.04 0.11 -0.04 1.89 2.04 1fovA19 ILE 57 HG12 0.06 0.02 -0.01 -0.04 1.49 1.52 1fovA19 ILE 57 HG13 0.07 -0.12 -0.54 -0.04 1.21 0.57 1fovA19 ILE 57 HG23 0.05 0.02 -0.13 -0.04 0.93 0.82 1fovA19 ILE 57 HD13 0.02 0.01 -0.08 -0.04 0.88 0.78 1fovA19 ASP 58 H 0.10 0.70 0.20 -0.55 8.40 8.85 1fovA19 ASP 58 HA 0.07 0.04 0.38 -0.75 4.63 4.37 1fovA19 ASP 58 HB2 0.05 0.14 0.10 -0.04 2.71 2.97 1fovA19 ASP 58 HB3 0.05 0.04 0.18 -0.04 2.70 2.93 1fovA19 ALA 59 H 0.16 0.12 -0.19 -0.55 8.40 7.94 1fovA19 ALA 59 HA 0.25 -0.00 0.18 -0.75 4.34 4.01 1fovA19 ALA 59 HB3 0.10 0.05 0.03 -0.04 1.41 1.55 1fovA19 GLN 60 H 0.13 0.34 -0.85 -0.55 8.47 7.54 1fovA19 GLN 60 HA 0.06 0.07 0.42 -0.75 4.36 4.15 1fovA19 GLN 60 HB2 0.05 0.11 0.09 -0.04 2.15 2.36 1fovA19 GLN 60 HB3 0.03 -0.06 0.22 -0.04 2.02 2.18 1fovA19 GLN 60 HG2 -0.03 -0.03 -0.10 -0.04 2.40 2.20 1fovA19 GLN 60 HG3 -0.00 -0.00 0.00 -0.04 2.39 2.35 1fovA19 GLN 60 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1fovA19 GLN 60 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 1fovA19 HIS 61 H 0.02 0.25 0.24 -0.55 8.41 8.37 1fovA19 HIS 61 HA -1.28 0.01 0.63 -0.75 4.63 3.24 1fovA19 HIS 61 HB2 -0.53 0.15 0.19 -0.04 3.26 3.02 1fovA19 HIS 61 HB3 -0.23 -0.01 0.24 -0.04 3.20 3.15 1fovA19 HIS 61 HD2 -0.80 0.13 0.04 -0.04 6.97 6.29 1fovA19 HIS 61 HE1 -0.09 -0.01 0.02 -0.04 7.75 7.63 1fovA19 ILE 62 H -0.28 0.42 0.38 -0.55 8.25 8.21 1fovA19 ILE 62 HA -0.20 0.09 0.37 -0.75 4.18 3.68 1fovA19 ILE 62 HB -0.08 -0.07 -0.02 -0.04 1.89 1.68 1fovA19 ILE 62 HG12 -0.04 0.03 -0.16 -0.04 1.49 1.28 1fovA19 ILE 62 HG13 -0.00 -0.07 -0.22 -0.04 1.21 0.87 1fovA19 ILE 62 HG23 -0.07 -0.04 -0.26 -0.04 0.93 0.52 1fovA19 ILE 62 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.69 1fovA19 GLY 63 H -0.18 0.35 0.19 -0.55 8.43 8.25 1fovA19 GLY 63 HA2 -0.17 0.09 0.33 -0.51 4.01 3.76 1fovA19 GLY 63 HA3 -0.16 0.06 0.56 -0.51 4.01 3.96 1fovA19 GLY 64 H -0.04 0.09 0.10 -0.55 8.43 8.02 1fovA19 GLY 64 HA2 0.06 0.26 0.52 -0.51 4.01 4.34 1fovA19 GLY 64 HA3 -0.00 0.05 0.34 -0.51 4.01 3.89 1fovA19 TYR 65 H 0.18 0.20 0.16 -0.55 8.29 8.28 1fovA19 TYR 65 HA 0.03 0.10 0.39 -0.75 4.56 4.33 1fovA19 TYR 65 HB2 0.09 0.18 0.19 -0.04 3.06 3.48 1fovA19 TYR 65 HB3 0.23 -0.05 0.19 -0.04 2.98 3.31 1fovA19 TYR 65 HD2 0.10 -0.03 -0.03 -0.04 7.15 7.15 1fovA19 TYR 65 HE2 -0.17 0.07 -0.08 -0.04 6.85 6.63 1fovA19 ASP 66 H 0.04 0.08 -0.13 -0.55 8.40 7.83 1fovA19 ASP 66 HA -0.30 0.13 0.33 -0.75 4.63 4.03 1fovA19 ASP 66 HB2 -0.00 0.03 0.08 -0.04 2.71 2.77 1fovA19 ASP 66 HB3 -0.05 -0.04 0.07 -0.04 2.70 2.64 1fovA19 ASP 67 H -0.06 0.01 -0.40 -0.55 8.40 7.40 1fovA19 ASP 67 HA -0.08 0.12 0.32 -0.75 4.63 4.24 1fovA19 ASP 67 HB2 -0.06 0.04 -0.12 -0.04 2.71 2.52 1fovA19 ASP 67 HB3 -0.09 0.20 -0.19 -0.04 2.70 2.58 1fovA19 LEU 68 H -0.03 0.44 -0.21 -0.55 8.37 8.03 1fovA19 LEU 68 HA -0.01 0.08 0.39 -0.75 4.35 4.05 1fovA19 LEU 68 HB2 0.02 0.01 -0.04 -0.04 1.64 1.59 1fovA19 LEU 68 HB3 0.05 0.03 0.13 -0.04 1.64 1.80 1fovA19 LEU 68 HG 0.02 -0.03 -0.08 -0.04 1.64 1.52 1fovA19 LEU 68 HD13 0.06 0.00 -0.13 -0.04 0.93 0.82 1fovA19 LEU 68 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.73 1fovA19 TYR 69 H -0.07 0.72 0.01 -0.55 8.29 8.40 1fovA19 TYR 69 HA -0.09 0.03 0.36 -0.75 4.56 4.11 1fovA19 TYR 69 HB2 -0.51 -0.01 0.09 -0.04 3.06 2.59 1fovA19 TYR 69 HB3 -0.50 0.04 0.10 -0.04 2.98 2.57 1fovA19 TYR 69 HD2 -0.23 -0.05 0.03 -0.04 7.15 6.86 1fovA19 TYR 69 HE2 0.04 0.01 -0.02 -0.04 6.85 6.84 1fovA19 ALA 70 H -0.07 0.44 -0.38 -0.55 8.40 7.84 1fovA19 ALA 70 HA -0.15 0.02 0.46 -0.75 4.34 3.92 1fovA19 ALA 70 HB3 -0.09 0.03 0.07 -0.04 1.41 1.37 1fovA19 LEU 71 H -0.03 0.49 -0.15 -0.55 8.37 8.13 1fovA19 LEU 71 HA -0.03 0.06 0.53 -0.75 4.35 4.15 1fovA19 LEU 71 HB2 -0.04 0.07 0.10 -0.04 1.64 1.74 1fovA19 LEU 71 HB3 -0.01 0.09 0.15 -0.04 1.64 1.82 1fovA19 LEU 71 HG -0.01 -0.12 -0.47 -0.04 1.64 1.00 1fovA19 LEU 71 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 1fovA19 LEU 71 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 1fovA19 ASP 72 H 0.02 0.68 -0.12 -0.55 8.40 8.44 1fovA19 ASP 72 HA 0.02 -0.22 0.51 -0.75 4.63 4.19 1fovA19 ASP 72 HB2 0.04 -0.02 0.06 -0.04 2.71 2.76 1fovA19 ASP 72 HB3 0.16 0.12 0.15 -0.04 2.70 3.08 1fovA19 ALA 73 H -0.01 0.52 -0.18 -0.55 8.40 8.18 1fovA19 ALA 73 HA -0.04 0.01 0.34 -0.75 4.34 3.90 1fovA19 ALA 73 HB3 -0.18 0.01 0.14 -0.04 1.41 1.34 1fovA19 ARG 74 H -0.03 0.28 -0.51 -0.55 8.46 7.65 1fovA19 ARG 74 HA -0.03 0.04 0.46 -0.75 4.34 4.06 1fovA19 ARG 74 HB2 -0.04 -0.02 0.10 -0.04 1.90 1.90 1fovA19 ARG 74 HB3 -0.03 0.10 0.19 -0.04 1.80 2.02 1fovA19 ARG 74 HG2 -0.02 -0.01 0.07 -0.04 1.67 1.66 1fovA19 ARG 74 HG3 -0.03 -0.04 0.01 -0.04 1.67 1.57 1fovA19 ARG 74 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.06 1fovA19 ARG 74 HD3 -0.02 -0.01 -0.15 -0.04 3.22 2.99 1fovA19 GLY 75 H -0.01 0.34 -0.44 -0.55 8.43 7.77 1fovA19 GLY 75 HA2 0.00 -0.01 0.37 -0.51 4.01 3.87 1fovA19 GLY 75 HA3 -0.00 0.14 0.78 -0.51 4.01 4.42 1fovA19 GLY 76 H -0.01 0.51 0.13 -0.55 8.43 8.52 1fovA19 GLY 76 HA2 -0.00 0.18 0.68 -0.51 4.01 4.37 1fovA19 GLY 76 HA3 -0.01 0.03 0.24 -0.51 4.01 3.76 1fovA19 LEU 77 H 0.01 0.05 -0.07 -0.55 8.37 7.81 1fovA19 LEU 77 HA 0.01 0.15 0.67 -0.75 4.35 4.42 1fovA19 LEU 77 HB2 0.01 -0.04 -0.01 -0.04 1.64 1.55 1fovA19 LEU 77 HB3 0.01 0.03 0.08 -0.04 1.64 1.72 1fovA19 LEU 77 HG 0.00 -0.02 -0.11 -0.04 1.64 1.47 1fovA19 LEU 77 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.81 1fovA19 LEU 77 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 1fovA19 ASP 78 H 0.01 0.02 -0.07 -0.55 8.40 7.82 1fovA19 ASP 78 HA 0.01 0.23 0.14 -0.75 4.63 4.26 1fovA19 ASP 78 HB2 0.01 0.11 0.05 -0.04 2.71 2.85 1fovA19 ASP 78 HB3 0.01 -0.06 0.09 -0.04 2.70 2.70 1fovA19 PRO 79 HA 0.01 0.07 0.39 -0.51 4.44 4.40 1fovA19 PRO 79 HB2 0.01 0.02 -0.00 -0.04 2.28 2.26 1fovA19 PRO 79 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 1fovA19 PRO 79 HG2 0.01 0.07 -0.18 -0.04 2.03 1.89 1fovA19 PRO 79 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 1fovA19 PRO 79 HD2 0.01 -0.20 -0.65 -0.04 3.68 2.79 1fovA19 PRO 79 HD3 0.01 0.19 0.01 -0.04 3.65 3.82 1fovA19 LEU 80 H 0.01 0.27 -0.64 -0.55 8.37 7.47 1fovA19 LEU 80 HA 0.02 0.15 0.77 -0.75 4.35 4.53 1fovA19 LEU 80 HB2 0.02 0.08 0.12 -0.04 1.64 1.82 1fovA19 LEU 80 HB3 0.03 -0.09 -0.01 -0.04 1.64 1.53 1fovA19 LEU 80 HG 0.01 0.01 -0.16 -0.04 1.64 1.46 1fovA19 LEU 80 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 1fovA19 LEU 80 HD23 0.02 0.01 -0.08 -0.04 0.89 0.79 1fovA19 LEU 81 H 0.02 0.60 0.14 -0.55 8.37 8.58 1fovA19 LEU 81 HA 0.04 0.19 0.57 -0.75 4.35 4.39 1fovA19 LEU 81 HB2 0.02 0.02 -0.02 -0.04 1.64 1.62 1fovA19 LEU 81 HB3 0.04 -0.06 0.10 -0.04 1.64 1.68 1fovA19 LEU 81 HG 0.04 -0.06 -0.28 -0.04 1.64 1.30 1fovA19 LEU 81 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 1fovA19 LEU 81 HD23 0.07 0.04 -0.09 -0.04 0.89 0.86 1fovA19 LYS 82 H 0.02 0.36 -0.16 -0.55 8.42 8.09 1fovA19 LYS 82 HA 0.02 0.16 0.20 -0.75 4.32 3.94 1fovA19 LYS 82 HB2 0.02 0.11 0.02 -0.04 1.87 1.98 1fovA19 LYS 82 HB3 0.02 -0.04 0.04 -0.04 1.79 1.77 1fovA19 LYS 82 HG2 0.02 0.07 -0.13 -0.04 1.46 1.37 1fovA19 LYS 82 HG3 0.02 0.03 -0.40 -0.04 1.46 1.07 1fovA19 LYS 82 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 1fovA19 LYS 82 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.58 1fovA19 LYS 82 HE2 0.01 -0.07 -0.03 -0.04 2.99 2.87 1fovA19 LYS 82 HE3 0.02 0.04 -0.07 -0.04 2.99 2.94