============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 5 0.840 -0.192 -3.552 6.240 -99.200 -91.000 TYR 14 0.840 -0.245 -1.525 -5.649 -99.200 -91.000 HIS 15 0.900 -5.979 -7.373 -4.571 -99.200 -91.000 PHE 17 1.000 1.327 -11.591 -5.598 -99.200 -91.000 HIS 36 0.900 6.007 -5.402 6.018 -99.200 -91.000 PHE 39 1.000 -6.601 -9.506 5.538 -99.200 -91.000 HIS 43 0.900 -10.055 -1.275 1.121 -99.200 -91.000 TRP 48 1.040 5.087 -1.264 6.148 -99.200 -91.000 TRP6 48 1.020 3.687 -0.354 7.824 -99.200 -91.000 HIS 66 0.900 -12.472 6.512 -2.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fh3A20 VAL 1 HA -0.03 -0.06 0.15 -0.75 4.13 3.43 1fh3A20 VAL 1 HB -0.04 0.02 -0.10 -0.04 2.12 1.96 1fh3A20 VAL 1 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 1fh3A20 VAL 1 HG23 -0.01 -0.03 -0.09 -0.04 0.95 0.77 1fh3A20 ARG 2 H -0.06 0.68 0.19 -0.55 8.46 8.72 1fh3A20 ARG 2 HA -0.06 0.16 0.80 -0.75 4.34 4.48 1fh3A20 ARG 2 HB2 -0.11 -0.02 -0.14 -0.04 1.90 1.59 1fh3A20 ARG 2 HB3 -0.10 -0.04 -0.10 -0.04 1.80 1.52 1fh3A20 ARG 2 HG2 -0.05 -0.02 -0.13 -0.04 1.67 1.43 1fh3A20 ARG 2 HG3 -0.05 -0.07 -0.32 -0.04 1.67 1.19 1fh3A20 ARG 2 HD2 -0.05 -0.03 -0.07 -0.04 3.22 3.04 1fh3A20 ARG 2 HD3 -0.07 0.04 -0.20 -0.04 3.22 2.95 1fh3A20 ASP 3 H -0.12 0.49 0.18 -0.55 8.40 8.40 1fh3A20 ASP 3 HA -0.39 0.15 0.62 -0.75 4.63 4.25 1fh3A20 ASP 3 HB2 0.03 -0.00 0.11 -0.04 2.71 2.81 1fh3A20 ASP 3 HB3 -0.09 0.04 0.19 -0.04 2.70 2.80 1fh3A20 GLY 4 H -1.06 0.63 0.27 -0.55 8.43 7.72 1fh3A20 GLY 4 HA2 -0.40 0.08 0.32 -0.51 4.01 3.49 1fh3A20 GLY 4 HA3 -0.29 0.10 0.37 -0.51 4.01 3.69 1fh3A20 TYR 5 H 0.06 0.18 0.19 -0.55 8.29 8.17 1fh3A20 TYR 5 HA -0.06 0.07 1.01 -0.75 4.56 4.82 1fh3A20 TYR 5 HB2 0.05 -0.01 0.14 -0.04 3.06 3.19 1fh3A20 TYR 5 HB3 0.04 0.07 0.05 -0.04 2.98 3.10 1fh3A20 TYR 5 HD2 0.21 0.04 -0.19 -0.04 7.15 7.17 1fh3A20 TYR 5 HE2 0.18 -0.03 -0.29 -0.04 6.85 6.67 1fh3A20 ILE 6 H -0.02 0.80 0.32 -0.55 8.25 8.80 1fh3A20 ILE 6 HA -0.10 0.08 0.69 -0.75 4.18 4.10 1fh3A20 ILE 6 HB -0.15 -0.02 -0.14 -0.04 1.89 1.54 1fh3A20 ILE 6 HG12 -0.01 0.21 -0.16 -0.04 1.49 1.48 1fh3A20 ILE 6 HG13 -0.08 0.04 -0.11 -0.04 1.21 1.03 1fh3A20 ILE 6 HG23 0.07 -0.02 -0.26 -0.04 0.93 0.67 1fh3A20 ILE 6 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.75 1fh3A20 ALA 7 H -0.09 0.23 -0.02 -0.55 8.40 7.97 1fh3A20 ALA 7 HA -0.11 -0.11 0.34 -0.75 4.34 3.70 1fh3A20 ALA 7 HB3 -0.14 0.04 -0.43 -0.04 1.41 0.83 1fh3A20 GLN 8 H -0.23 0.73 -0.10 -0.55 8.47 8.33 1fh3A20 GLN 8 HA -0.42 0.14 0.35 -0.75 4.36 3.67 1fh3A20 GLN 8 HB2 -0.28 -0.00 -0.18 -0.04 2.15 1.65 1fh3A20 GLN 8 HB3 -0.33 0.04 0.04 -0.04 2.02 1.72 1fh3A20 GLN 8 HG2 -1.38 0.01 -0.04 -0.04 2.40 0.95 1fh3A20 GLN 8 HG3 -0.66 -0.02 -0.54 -0.04 2.39 1.13 1fh3A20 GLN 8 HE21 -0.30 0.49 0.13 -0.04 6.97 7.26 1fh3A20 GLN 8 HE22 -0.22 -0.08 -0.03 -0.04 7.69 7.32 1fh3A20 PRO 9 HA -0.14 0.16 0.42 -0.51 4.44 4.37 1fh3A20 PRO 9 HB2 -0.10 -0.04 0.04 -0.04 2.28 2.14 1fh3A20 PRO 9 HB3 -0.09 0.05 0.11 -0.04 2.02 2.05 1fh3A20 PRO 9 HG2 -0.08 0.04 0.07 -0.04 2.03 2.03 1fh3A20 PRO 9 HG3 -0.09 0.05 0.06 -0.04 2.03 2.01 1fh3A20 PRO 9 HD2 -0.15 0.08 0.17 -0.04 3.68 3.74 1fh3A20 PRO 9 HD3 -0.17 0.15 0.09 -0.04 3.65 3.68 1fh3A20 GLU 10 H -0.30 0.73 0.45 -0.55 8.60 8.94 1fh3A20 GLU 10 HA -0.16 -0.03 0.42 -0.75 4.29 3.76 1fh3A20 GLU 10 HB2 -0.90 0.10 0.08 -0.04 2.09 1.34 1fh3A20 GLU 10 HB3 -0.23 -0.01 -0.00 -0.04 1.99 1.70 1fh3A20 GLU 10 HG2 -0.07 0.02 0.02 -0.04 2.34 2.27 1fh3A20 GLU 10 HG3 -0.12 -0.09 -0.06 -0.04 2.34 2.03 1fh3A20 ASN 11 H -0.37 0.87 0.43 -0.55 8.53 8.91 1fh3A20 ASN 11 HA -0.08 0.29 0.68 -0.75 4.76 4.90 1fh3A20 ASN 11 HB2 0.07 -0.02 0.07 -0.04 2.88 2.96 1fh3A20 ASN 11 HB3 0.08 0.01 0.16 -0.04 2.79 3.00 1fh3A20 ASN 11 HD21 0.18 -0.06 0.11 -0.04 7.03 7.22 1fh3A20 ASN 11 HD22 0.20 0.46 0.21 -0.04 7.74 8.57 1fh3A20 CYS 12 H -0.06 0.40 0.19 -0.55 8.50 8.49 1fh3A20 CYS 12 HA 0.15 -0.01 0.28 -0.75 4.58 4.24 1fh3A20 CYS 12 HB2 -0.15 0.15 -0.51 -0.04 2.97 2.42 1fh3A20 CYS 12 HB3 -0.19 0.08 -0.10 -0.04 2.97 2.72 1fh3A20 VAL 13 H -0.14 0.68 0.24 -0.55 8.24 8.47 1fh3A20 VAL 13 HA -0.16 0.09 0.33 -0.75 4.13 3.64 1fh3A20 VAL 13 HB 0.02 0.14 0.05 -0.04 2.12 2.30 1fh3A20 VAL 13 HG13 -0.30 -0.05 0.01 -0.04 0.97 0.59 1fh3A20 VAL 13 HG23 0.05 -0.01 -0.20 -0.04 0.95 0.74 1fh3A20 TYR 14 H 0.07 0.17 0.20 -0.55 8.29 8.18 1fh3A20 TYR 14 HA -0.13 0.16 0.68 -0.75 4.56 4.51 1fh3A20 TYR 14 HB2 -0.04 0.08 -0.01 -0.04 3.06 3.05 1fh3A20 TYR 14 HB3 -0.04 -0.03 -0.07 -0.04 2.98 2.80 1fh3A20 TYR 14 HD2 -0.07 -0.02 -0.00 -0.04 7.15 7.02 1fh3A20 TYR 14 HE2 -0.04 -0.00 -0.03 -0.04 6.85 6.74 1fh3A20 HIS 15 H 0.17 0.68 0.24 -0.55 8.41 8.97 1fh3A20 HIS 15 HA -0.08 0.41 0.68 -0.75 4.63 4.88 1fh3A20 HIS 15 HB2 -0.03 -0.07 0.02 -0.04 3.26 3.15 1fh3A20 HIS 15 HB3 -0.15 0.01 0.07 -0.04 3.20 3.08 1fh3A20 HIS 15 HD2 -0.02 0.43 0.10 -0.04 6.97 7.43 1fh3A20 HIS 15 HE1 0.01 -0.02 -0.05 -0.04 7.75 7.65 1fh3A20 CYS 16 H -0.33 0.74 0.22 -0.55 8.50 8.58 1fh3A20 CYS 16 HA -0.96 0.03 0.45 -0.75 4.58 3.34 1fh3A20 CYS 16 HB2 -0.14 0.04 -0.28 -0.04 2.97 2.55 1fh3A20 CYS 16 HB3 -0.08 0.19 -0.13 -0.04 2.97 2.92 1fh3A20 PHE 17 H -0.06 0.36 0.31 -0.55 8.34 8.40 1fh3A20 PHE 17 HA -0.00 0.22 0.77 -0.75 4.62 4.85 1fh3A20 PHE 17 HB2 0.01 0.01 0.01 -0.04 3.15 3.15 1fh3A20 PHE 17 HB3 0.00 0.08 0.04 -0.04 3.06 3.14 1fh3A20 PHE 17 HD2 -0.00 -0.01 -0.03 -0.04 7.28 7.19 1fh3A20 PHE 17 HE2 -0.00 -0.00 -0.06 -0.04 7.38 7.28 1fh3A20 PHE 17 HZ 0.01 0.05 -0.09 -0.04 7.32 7.25 1fh3A20 PRO 18 HA 0.10 0.11 0.56 -0.51 4.44 4.70 1fh3A20 PRO 18 HB2 0.06 0.04 0.23 -0.04 2.28 2.58 1fh3A20 PRO 18 HB3 0.07 0.03 0.12 -0.04 2.02 2.20 1fh3A20 PRO 18 HG2 0.07 0.03 0.08 -0.04 2.03 2.18 1fh3A20 PRO 18 HG3 0.06 0.06 0.09 -0.04 2.03 2.20 1fh3A20 PRO 18 HD2 0.19 0.10 0.19 -0.04 3.68 4.11 1fh3A20 PRO 18 HD3 0.09 0.15 0.12 -0.04 3.65 3.98 1fh3A20 GLY 19 H 0.15 0.68 -0.42 -0.55 8.43 8.29 1fh3A20 GLY 19 HA2 0.09 0.08 0.37 -0.51 4.01 4.04 1fh3A20 GLY 19 HA3 0.10 0.08 0.32 -0.51 4.01 3.99 1fh3A20 SER 20 H 0.09 0.27 0.11 -0.55 8.46 8.38 1fh3A20 SER 20 HA 0.10 0.10 0.36 -0.75 4.49 4.29 1fh3A20 SER 20 HB2 0.07 0.09 0.06 -0.04 3.95 4.13 1fh3A20 SER 20 HB3 0.09 0.05 0.04 -0.04 3.93 4.06 1fh3A20 SER 21 H 0.14 0.25 -0.83 -0.55 8.46 7.48 1fh3A20 SER 21 HA 0.05 0.10 0.10 -0.75 4.49 3.99 1fh3A20 SER 21 HB2 0.08 -0.00 0.04 -0.04 3.95 4.02 1fh3A20 SER 21 HB3 0.02 0.08 0.01 -0.04 3.93 3.99 1fh3A20 GLY 22 H 0.22 0.12 0.00 -0.55 8.43 8.23 1fh3A20 GLY 22 HA2 0.05 0.19 0.68 -0.51 4.01 4.43 1fh3A20 GLY 22 HA3 0.14 0.08 0.31 -0.51 4.01 4.03 1fh3A20 CYS 23 H 0.04 0.07 -0.34 -0.55 8.50 7.72 1fh3A20 CYS 23 HA -0.13 0.06 0.27 -0.75 4.58 4.02 1fh3A20 CYS 23 HB2 -0.09 -0.01 0.05 -0.04 2.97 2.88 1fh3A20 CYS 23 HB3 -0.01 0.04 -0.01 -0.04 2.97 2.94 1fh3A20 ASP 24 H 0.02 0.35 -0.36 -0.55 8.40 7.86 1fh3A20 ASP 24 HA 0.02 0.06 0.45 -0.75 4.63 4.40 1fh3A20 ASP 24 HB2 0.03 0.06 0.07 -0.04 2.71 2.83 1fh3A20 ASP 24 HB3 0.02 0.00 0.07 -0.04 2.70 2.74 1fh3A20 THR 25 H -0.00 0.20 -0.13 -0.55 8.28 7.80 1fh3A20 THR 25 HA -0.00 0.08 0.44 -0.75 4.39 4.15 1fh3A20 THR 25 HB -0.01 0.02 -0.02 -0.04 4.32 4.26 1fh3A20 THR 25 HG23 0.00 0.00 0.04 -0.04 1.22 1.22 1fh3A20 LEU 26 H -0.07 0.34 -0.05 -0.55 8.37 8.04 1fh3A20 LEU 26 HA -0.05 0.05 0.20 -0.75 4.35 3.80 1fh3A20 LEU 26 HB2 -0.30 -0.05 0.07 -0.04 1.64 1.33 1fh3A20 LEU 26 HB3 -0.40 0.04 -0.02 -0.04 1.64 1.22 1fh3A20 LEU 26 HG -0.17 0.16 -0.01 -0.04 1.64 1.58 1fh3A20 LEU 26 HD13 -0.72 -0.03 -0.06 -0.04 0.93 0.09 1fh3A20 LEU 26 HD23 -0.10 0.00 -0.02 -0.04 0.89 0.73 1fh3A20 CYS 27 H -0.05 0.73 -0.07 -0.55 8.50 8.55 1fh3A20 CYS 27 HA -0.01 0.01 0.41 -0.75 4.58 4.23 1fh3A20 CYS 27 HB2 -0.03 -0.02 0.12 -0.04 2.97 3.01 1fh3A20 CYS 27 HB3 -0.01 0.10 0.04 -0.04 2.97 3.06 1fh3A20 LYS 28 H -0.01 0.40 -0.26 -0.55 8.42 8.00 1fh3A20 LYS 28 HA -0.01 0.24 0.42 -0.75 4.32 4.22 1fh3A20 LYS 28 HB2 0.00 0.03 0.14 -0.04 1.87 1.99 1fh3A20 LYS 28 HB3 0.00 -0.05 0.09 -0.04 1.79 1.78 1fh3A20 LYS 28 HG2 0.00 0.21 0.01 -0.04 1.46 1.65 1fh3A20 LYS 28 HG3 0.01 0.08 0.06 -0.04 1.46 1.57 1fh3A20 LYS 28 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.58 1fh3A20 LYS 28 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 1fh3A20 LYS 28 HE2 0.01 -0.07 0.00 -0.04 2.99 2.89 1fh3A20 LYS 28 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1fh3A20 GLU 29 H -0.00 0.53 -0.07 -0.55 8.60 8.52 1fh3A20 GLU 29 HA 0.00 0.08 0.60 -0.75 4.29 4.23 1fh3A20 GLU 29 HB2 0.01 -0.05 0.10 -0.04 2.09 2.11 1fh3A20 GLU 29 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 1fh3A20 GLU 29 HG2 0.01 0.11 0.10 -0.04 2.34 2.52 1fh3A20 GLU 29 HG3 0.03 0.01 -0.14 -0.04 2.34 2.21 1fh3A20 LYS 30 H 0.01 0.30 -0.30 -0.55 8.42 7.88 1fh3A20 LYS 30 HA 0.01 0.08 0.72 -0.75 4.32 4.37 1fh3A20 LYS 30 HB2 0.02 0.06 0.10 -0.04 1.87 2.01 1fh3A20 LYS 30 HB3 0.00 -0.07 0.03 -0.04 1.79 1.71 1fh3A20 LYS 30 HG2 0.09 0.06 0.01 -0.04 1.46 1.57 1fh3A20 LYS 30 HG3 0.18 -0.06 -0.03 -0.04 1.46 1.50 1fh3A20 LYS 30 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 1fh3A20 LYS 30 HD3 0.08 -0.06 -0.02 -0.04 1.68 1.64 1fh3A20 LYS 30 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1fh3A20 LYS 30 HE3 -0.05 -0.04 0.01 -0.04 2.99 2.87 1fh3A20 GLY 31 H -0.01 0.23 -0.09 -0.55 8.43 8.01 1fh3A20 GLY 31 HA2 -0.01 0.14 0.23 -0.51 4.01 3.86 1fh3A20 GLY 31 HA3 -0.02 0.06 0.56 -0.51 4.01 4.10 1fh3A20 GLY 32 H -0.02 0.62 0.24 -0.55 8.43 8.72 1fh3A20 GLY 32 HA2 -0.05 0.31 0.73 -0.51 4.01 4.49 1fh3A20 GLY 32 HA3 -0.06 -0.13 0.28 -0.51 4.01 3.60 1fh3A20 THR 33 H -0.02 0.65 0.31 -0.55 8.28 8.67 1fh3A20 THR 33 HA 0.01 0.12 0.42 -0.75 4.39 4.18 1fh3A20 THR 33 HB 0.02 -0.07 0.06 -0.04 4.32 4.28 1fh3A20 THR 33 HG23 -0.00 0.05 -0.01 -0.04 1.22 1.23 1fh3A20 SER 34 H 0.03 0.48 0.24 -0.55 8.46 8.66 1fh3A20 SER 34 HA 0.06 0.11 0.27 -0.75 4.49 4.17 1fh3A20 SER 34 HB2 0.12 -0.09 -0.06 -0.04 3.95 3.88 1fh3A20 SER 34 HB3 0.12 -0.01 0.12 -0.04 3.93 4.12 1fh3A20 GLY 35 H 0.15 0.64 0.31 -0.55 8.43 8.99 1fh3A20 GLY 35 HA2 0.25 -0.02 0.29 -0.51 4.01 4.01 1fh3A20 GLY 35 HA3 0.06 0.14 0.35 -0.51 4.01 4.05 1fh3A20 HIS 36 H 0.02 0.82 0.44 -0.55 8.41 9.14 1fh3A20 HIS 36 HA 0.08 0.00 0.38 -0.75 4.63 4.34 1fh3A20 HIS 36 HB2 0.04 -0.04 0.21 -0.04 3.26 3.43 1fh3A20 HIS 36 HB3 0.04 0.12 0.11 -0.04 3.20 3.43 1fh3A20 HIS 36 HD2 0.00 0.01 -0.38 -0.04 6.97 6.56 1fh3A20 HIS 36 HE1 -0.47 0.01 -0.18 -0.04 7.75 7.07 1fh3A20 CYS 37 H 0.29 0.41 0.25 -0.55 8.50 8.91 1fh3A20 CYS 37 HA 0.17 0.08 0.92 -0.75 4.58 5.00 1fh3A20 CYS 37 HB2 0.12 -0.03 -0.00 -0.04 2.97 3.02 1fh3A20 CYS 37 HB3 0.09 0.20 0.17 -0.04 2.97 3.39 1fh3A20 GLY 38 H 0.28 0.69 0.24 -0.55 8.43 9.09 1fh3A20 GLY 38 HA2 0.19 0.04 0.25 -0.51 4.01 3.98 1fh3A20 GLY 38 HA3 0.31 0.10 0.36 -0.51 4.01 4.27 1fh3A20 PHE 39 H 0.18 0.40 0.12 -0.55 8.34 8.48 1fh3A20 PHE 39 HA -0.16 0.20 0.81 -0.75 4.62 4.71 1fh3A20 PHE 39 HB2 -0.02 -0.02 -0.05 -0.04 3.15 3.02 1fh3A20 PHE 39 HB3 -0.02 0.02 0.11 -0.04 3.06 3.13 1fh3A20 PHE 39 HD2 -0.05 0.12 -0.10 -0.04 7.28 7.22 1fh3A20 PHE 39 HE2 -0.01 0.03 -0.30 -0.04 7.38 7.06 1fh3A20 PHE 39 HZ 0.00 0.08 -0.19 -0.04 7.32 7.17 1fh3A20 LYS 40 H -0.46 0.50 -0.14 -0.55 8.42 7.76 1fh3A20 LYS 40 HA -0.30 0.09 0.46 -0.75 4.32 3.82 1fh3A20 LYS 40 HB2 -0.35 0.00 0.05 -0.04 1.87 1.54 1fh3A20 LYS 40 HB3 -0.09 0.02 0.13 -0.04 1.79 1.81 1fh3A20 LYS 40 HG2 0.02 -0.09 -0.39 -0.04 1.46 0.96 1fh3A20 LYS 40 HG3 0.17 -0.00 -0.08 -0.04 1.46 1.51 1fh3A20 LYS 40 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 1fh3A20 LYS 40 HD3 -0.06 0.09 0.19 -0.04 1.68 1.85 1fh3A20 LYS 40 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 1fh3A20 LYS 40 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 1fh3A20 VAL 41 H -1.22 0.07 -0.16 -0.55 8.24 6.39 1fh3A20 VAL 41 HA -1.14 0.03 0.16 -0.75 4.13 2.42 1fh3A20 VAL 41 HB -0.17 0.14 0.22 -0.04 2.12 2.26 1fh3A20 VAL 41 HG13 -0.07 0.04 0.05 -0.04 0.97 0.95 1fh3A20 VAL 41 HG23 -0.28 0.00 -0.18 -0.04 0.95 0.46 1fh3A20 GLY 42 H -0.01 0.35 0.18 -0.55 8.43 8.40 1fh3A20 GLY 42 HA2 0.03 0.08 0.35 -0.51 4.01 3.96 1fh3A20 GLY 42 HA3 0.01 0.13 0.84 -0.51 4.01 4.48 1fh3A20 HIS 43 H 0.10 0.15 0.10 -0.55 8.41 8.22 1fh3A20 HIS 43 HA 0.09 0.22 0.71 -0.75 4.63 4.90 1fh3A20 HIS 43 HB2 0.08 0.00 -0.16 -0.04 3.26 3.14 1fh3A20 HIS 43 HB3 0.06 -0.00 -0.04 -0.04 3.20 3.18 1fh3A20 HIS 43 HD2 0.04 0.04 -0.78 -0.04 6.97 6.24 1fh3A20 HIS 43 HE1 0.01 0.04 -0.47 -0.04 7.75 7.29 1fh3A20 GLY 44 H 0.25 0.65 0.18 -0.55 8.43 8.96 1fh3A20 GLY 44 HA2 -0.15 0.04 0.34 -0.51 4.01 3.72 1fh3A20 GLY 44 HA3 0.04 0.10 0.21 -0.51 4.01 3.85 1fh3A20 LEU 45 H -0.28 0.11 0.13 -0.55 8.37 7.78 1fh3A20 LEU 45 HA 0.05 0.03 0.46 -0.75 4.35 4.13 1fh3A20 LEU 45 HB2 -0.30 -0.04 0.09 -0.04 1.64 1.34 1fh3A20 LEU 45 HB3 -0.16 0.02 0.09 -0.04 1.64 1.55 1fh3A20 LEU 45 HG 0.05 -0.03 -0.32 -0.04 1.64 1.30 1fh3A20 LEU 45 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.71 1fh3A20 LEU 45 HD23 0.00 0.09 -0.40 -0.04 0.89 0.54 1fh3A20 ALA 46 H 0.14 0.49 0.37 -0.55 8.40 8.85 1fh3A20 ALA 46 HA 0.14 0.32 0.63 -0.75 4.34 4.67 1fh3A20 ALA 46 HB3 0.13 0.02 0.13 -0.04 1.41 1.65 1fh3A20 CYS 47 H 0.21 0.53 0.34 -0.55 8.50 9.03 1fh3A20 CYS 47 HA 0.14 0.08 1.08 -0.75 4.58 5.12 1fh3A20 CYS 47 HB2 -0.00 -0.04 -0.08 -0.04 2.97 2.80 1fh3A20 CYS 47 HB3 0.10 0.06 0.04 -0.04 2.97 3.12 1fh3A20 TRP 48 H 0.00 0.80 0.51 -0.55 7.97 8.73 1fh3A20 TRP 48 HA -0.43 0.12 1.07 -0.75 4.62 4.63 1fh3A20 TRP 48 HB2 -1.19 -0.02 -0.15 -0.04 3.23 1.83 1fh3A20 TRP 48 HB3 -1.18 -0.10 -0.12 -0.04 3.23 1.79 1fh3A20 TRP 48 HD1 -0.26 -0.15 -0.42 -0.04 7.22 6.35 1fh3A20 TRP 48 HE1 -0.03 -0.04 -0.31 -0.04 10.20 9.78 1fh3A20 TRP 48 HE3 -1.50 -0.06 -0.26 -0.04 7.59 5.73 1fh3A20 TRP 48 HZ2 -0.04 -0.02 -0.08 -0.04 7.44 7.27 1fh3A20 TRP 48 HZ3 -0.09 -0.01 -0.17 -0.04 7.13 6.82 1fh3A20 TRP 48 HH2 -0.04 0.03 -0.15 -0.04 7.19 7.00 1fh3A20 CYS 49 H -1.34 0.65 0.36 -0.55 8.50 7.63 1fh3A20 CYS 49 HA -0.18 0.17 0.85 -0.75 4.58 4.66 1fh3A20 CYS 49 HB2 -0.31 -0.04 -0.06 -0.04 2.97 2.52 1fh3A20 CYS 49 HB3 -0.19 0.10 -0.01 -0.04 2.97 2.82 1fh3A20 ASN 50 H -0.07 0.64 0.35 -0.55 8.53 8.90 1fh3A20 ASN 50 HA -0.15 0.10 0.97 -0.75 4.76 4.92 1fh3A20 ASN 50 HB2 0.10 -0.04 0.05 -0.04 2.88 2.94 1fh3A20 ASN 50 HB3 0.08 0.06 -0.03 -0.04 2.79 2.85 1fh3A20 ASN 50 HD21 0.21 0.03 0.02 -0.04 7.03 7.25 1fh3A20 ASN 50 HD22 0.40 -0.01 -0.06 -0.04 7.74 8.04 1fh3A20 ALA 51 H -0.07 0.19 0.21 -0.55 8.40 8.17 1fh3A20 ALA 51 HA -0.04 0.10 0.32 -0.75 4.34 3.96 1fh3A20 ALA 51 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 1fh3A20 LEU 52 H -0.11 0.52 0.12 -0.55 8.37 8.35 1fh3A20 LEU 52 HA -0.06 0.35 0.55 -0.75 4.35 4.44 1fh3A20 LEU 52 HB2 -0.13 -0.10 -0.11 -0.04 1.64 1.27 1fh3A20 LEU 52 HB3 -0.08 0.13 -0.15 -0.04 1.64 1.50 1fh3A20 LEU 52 HG -0.15 -0.11 -0.30 -0.04 1.64 1.03 1fh3A20 LEU 52 HD13 -0.16 -0.03 -0.24 -0.04 0.93 0.46 1fh3A20 LEU 52 HD23 -0.06 0.05 -0.40 -0.04 0.89 0.44 1fh3A20 PRO 53 HA -0.03 0.09 0.47 -0.51 4.44 4.46 1fh3A20 PRO 53 HB2 -0.03 -0.05 -0.00 -0.04 2.28 2.16 1fh3A20 PRO 53 HB3 -0.02 -0.03 0.14 -0.04 2.02 2.07 1fh3A20 PRO 53 HG2 -0.02 0.07 0.12 -0.04 2.03 2.16 1fh3A20 PRO 53 HG3 -0.02 0.04 0.12 -0.04 2.03 2.13 1fh3A20 PRO 53 HD2 -0.04 0.14 0.21 -0.04 3.68 3.96 1fh3A20 PRO 53 HD3 -0.03 0.52 0.34 -0.04 3.65 4.43 1fh3A20 ASP 54 H -0.02 0.16 0.16 -0.55 8.40 8.15 1fh3A20 ASP 54 HA -0.03 0.11 0.27 -0.75 4.63 4.23 1fh3A20 ASP 54 HB2 -0.02 -0.05 0.07 -0.04 2.71 2.67 1fh3A20 ASP 54 HB3 -0.02 0.01 0.03 -0.04 2.70 2.68 1fh3A20 ASN 55 H -0.03 0.05 -0.38 -0.55 8.53 7.63 1fh3A20 ASN 55 HA -0.03 0.14 0.50 -0.75 4.76 4.63 1fh3A20 ASN 55 HB2 -0.02 -0.01 0.13 -0.04 2.88 2.94 1fh3A20 ASN 55 HB3 -0.02 -0.04 0.00 -0.04 2.79 2.69 1fh3A20 ASN 55 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.95 1fh3A20 ASN 55 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.68 1fh3A20 VAL 56 H -0.04 0.41 -0.45 -0.55 8.24 7.61 1fh3A20 VAL 56 HA -0.05 0.09 0.83 -0.75 4.13 4.25 1fh3A20 VAL 56 HB -0.06 0.02 -0.12 -0.04 2.12 1.92 1fh3A20 VAL 56 HG13 -0.06 0.02 -0.11 -0.04 0.97 0.79 1fh3A20 VAL 56 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.80 1fh3A20 GLY 57 H -0.07 0.13 0.06 -0.55 8.43 8.00 1fh3A20 GLY 57 HA2 -0.06 0.17 0.78 -0.51 4.01 4.39 1fh3A20 GLY 57 HA3 -0.07 0.07 0.27 -0.51 4.01 3.76 1fh3A20 ILE 58 H -0.06 0.21 0.04 -0.55 8.25 7.90 1fh3A20 ILE 58 HA -0.09 -0.14 0.72 -0.75 4.18 3.92 1fh3A20 ILE 58 HB -0.09 0.21 0.21 -0.04 1.89 2.17 1fh3A20 ILE 58 HG12 -0.06 0.00 -0.10 -0.04 1.49 1.29 1fh3A20 ILE 58 HG13 -0.05 0.21 -0.12 -0.04 1.21 1.22 1fh3A20 ILE 58 HG23 -0.12 0.00 -0.42 -0.04 0.93 0.35 1fh3A20 ILE 58 HD13 -0.10 -0.03 -0.10 -0.04 0.88 0.61 1fh3A20 ILE 59 H -0.04 0.35 0.13 -0.55 8.25 8.14 1fh3A20 ILE 59 HA -0.07 0.08 0.69 -0.75 4.18 4.13 1fh3A20 ILE 59 HB 0.01 0.00 -0.00 -0.04 1.89 1.86 1fh3A20 ILE 59 HG12 0.06 0.12 0.04 -0.04 1.49 1.66 1fh3A20 ILE 59 HG13 0.02 -0.03 0.02 -0.04 1.21 1.18 1fh3A20 ILE 59 HG23 -0.15 0.06 -0.04 -0.04 0.93 0.76 1fh3A20 ILE 59 HD13 -0.08 0.01 -0.20 -0.04 0.88 0.57 1fh3A20 VAL 60 H 0.06 0.20 0.26 -0.55 8.24 8.21 1fh3A20 VAL 60 HA 0.03 0.15 0.86 -0.75 4.13 4.42 1fh3A20 VAL 60 HB 0.08 -0.03 0.17 -0.04 2.12 2.29 1fh3A20 VAL 60 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.94 1fh3A20 VAL 60 HG23 0.01 0.07 -0.10 -0.04 0.95 0.88 1fh3A20 GLU 61 H 0.04 0.15 0.10 -0.55 8.60 8.35 1fh3A20 GLU 61 HA 0.04 0.06 0.33 -0.75 4.29 3.96 1fh3A20 GLU 61 HB2 0.04 0.01 -0.10 -0.04 2.09 2.00 1fh3A20 GLU 61 HB3 0.06 0.04 0.05 -0.04 1.99 2.11 1fh3A20 GLU 61 HG2 0.02 0.04 -0.01 -0.04 2.34 2.35 1fh3A20 GLU 61 HG3 0.03 -0.03 0.00 -0.04 2.34 2.30 1fh3A20 GLY 62 H 0.06 0.14 -0.07 -0.55 8.43 8.02 1fh3A20 GLY 62 HA2 0.20 0.06 0.28 -0.51 4.01 4.03 1fh3A20 GLY 62 HA3 0.08 0.00 0.46 -0.51 4.01 4.04 1fh3A20 GLU 63 H 0.15 0.30 0.04 -0.55 8.60 8.55 1fh3A20 GLU 63 HA -0.05 0.16 0.70 -0.75 4.29 4.34 1fh3A20 GLU 63 HB2 0.01 -0.10 0.08 -0.04 2.09 2.04 1fh3A20 GLU 63 HB3 0.02 0.04 0.24 -0.04 1.99 2.24 1fh3A20 GLU 63 HG2 -0.06 0.03 -0.03 -0.04 2.34 2.24 1fh3A20 GLU 63 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.28 1fh3A20 LYS 64 H -0.14 0.48 0.26 -0.55 8.42 8.46 1fh3A20 LYS 64 HA -0.50 0.15 0.73 -0.75 4.32 3.94 1fh3A20 LYS 64 HB2 -0.11 0.05 -0.26 -0.04 1.87 1.50 1fh3A20 LYS 64 HB3 -0.06 -0.01 -0.08 -0.04 1.79 1.59 1fh3A20 LYS 64 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.38 1fh3A20 LYS 64 HG3 -0.02 0.19 0.11 -0.04 1.46 1.70 1fh3A20 LYS 64 HD2 -0.07 -0.04 0.14 -0.04 1.69 1.68 1fh3A20 LYS 64 HD3 -0.06 0.04 0.06 -0.04 1.68 1.68 1fh3A20 LYS 64 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.99 1fh3A20 LYS 64 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 1fh3A20 CYS 65 H -0.01 0.16 0.15 -0.55 8.50 8.25 1fh3A20 CYS 65 HA 0.13 0.23 0.48 -0.75 4.58 4.67 1fh3A20 CYS 65 HB2 0.13 -0.09 0.07 -0.04 2.97 3.04 1fh3A20 CYS 65 HB3 0.04 -0.03 0.07 -0.04 2.97 3.01 1fh3A20 HIS 66 H -0.11 0.82 0.46 -0.55 8.41 9.04 1fh3A20 HIS 66 HA -0.01 0.08 0.37 -0.75 4.63 4.31 1fh3A20 HIS 66 HB2 -0.01 0.02 0.10 -0.04 3.26 3.33 1fh3A20 HIS 66 HB3 -0.01 0.08 0.06 -0.04 3.20 3.29 1fh3A20 HIS 66 HD2 0.00 0.07 -0.23 -0.04 6.97 6.77 1fh3A20 HIS 66 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.66 1fh3A20 SER 67 H 0.04 0.81 0.07 -0.55 8.46 8.84 1fh3A20 SER 67 HA -0.10 0.09 0.35 -0.75 4.49 4.07 1fh3A20 SER 67 HB2 -0.03 -0.04 0.02 -0.04 3.95 3.86 1fh3A20 SER 67 HB3 -0.06 0.04 0.02 -0.04 3.93 3.89