============================================================================= 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 -0.938 -3.393 6.877 -99.200 -91.000 TYR 14 0.840 -0.220 -1.184 -5.541 -99.200 -91.000 HIS 15 0.900 -5.331 -7.346 -3.971 -99.200 -91.000 PHE 17 1.000 2.074 -10.398 -6.610 -99.200 -91.000 HIS 36 0.900 8.465 -4.504 6.608 -99.200 -91.000 PHE 39 1.000 -6.359 -10.188 5.579 -99.200 -91.000 HIS 43 0.900 -9.977 -1.188 1.680 -99.200 -91.000 TRP 48 1.040 4.684 -1.515 6.284 -99.200 -91.000 TRP6 48 1.020 3.247 -0.826 8.036 -99.200 -91.000 HIS 66 0.900 -9.918 4.332 -6.532 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fh3A15 VAL 1 HA -0.03 -0.07 0.18 -0.75 4.13 3.45 1fh3A15 VAL 1 HB -0.03 0.05 -0.14 -0.04 2.12 1.96 1fh3A15 VAL 1 HG13 -0.01 -0.03 -0.10 -0.04 0.97 0.79 1fh3A15 VAL 1 HG23 -0.01 -0.03 -0.12 -0.04 0.95 0.75 1fh3A15 ARG 2 H -0.06 0.71 0.21 -0.55 8.46 8.77 1fh3A15 ARG 2 HA -0.06 0.18 0.87 -0.75 4.34 4.58 1fh3A15 ARG 2 HB2 -0.12 -0.06 -0.20 -0.04 1.90 1.48 1fh3A15 ARG 2 HB3 -0.13 0.01 -0.08 -0.04 1.80 1.56 1fh3A15 ARG 2 HG2 -0.07 -0.03 -0.08 -0.04 1.67 1.44 1fh3A15 ARG 2 HG3 -0.05 0.01 -0.11 -0.04 1.67 1.48 1fh3A15 ARG 2 HD2 -0.05 -0.09 -0.26 -0.04 3.22 2.79 1fh3A15 ARG 2 HD3 -0.07 0.02 -0.18 -0.04 3.22 2.96 1fh3A15 ASP 3 H -0.14 0.65 0.25 -0.55 8.40 8.60 1fh3A15 ASP 3 HA -0.30 0.10 0.52 -0.75 4.63 4.20 1fh3A15 ASP 3 HB2 -0.01 -0.00 0.10 -0.04 2.71 2.77 1fh3A15 ASP 3 HB3 -0.00 0.03 0.16 -0.04 2.70 2.85 1fh3A15 GLY 4 H -1.10 0.66 0.28 -0.55 8.43 7.73 1fh3A15 GLY 4 HA2 -0.75 0.09 0.43 -0.51 4.01 3.26 1fh3A15 GLY 4 HA3 -0.41 0.10 0.27 -0.51 4.01 3.45 1fh3A15 TYR 5 H -0.09 0.18 0.18 -0.55 8.29 8.01 1fh3A15 TYR 5 HA 0.03 0.09 0.99 -0.75 4.56 4.92 1fh3A15 TYR 5 HB2 0.03 -0.05 0.14 -0.04 3.06 3.14 1fh3A15 TYR 5 HB3 0.08 0.07 0.06 -0.04 2.98 3.15 1fh3A15 TYR 5 HD2 0.24 0.05 -0.17 -0.04 7.15 7.24 1fh3A15 TYR 5 HE2 0.17 -0.04 -0.25 -0.04 6.85 6.68 1fh3A15 ILE 6 H 0.15 0.67 0.13 -0.55 8.25 8.65 1fh3A15 ILE 6 HA -0.02 0.10 0.69 -0.75 4.18 4.21 1fh3A15 ILE 6 HB -0.02 -0.02 -0.15 -0.04 1.89 1.65 1fh3A15 ILE 6 HG12 0.11 0.30 -0.09 -0.04 1.49 1.77 1fh3A15 ILE 6 HG13 0.01 0.04 -0.07 -0.04 1.21 1.15 1fh3A15 ILE 6 HG23 0.18 -0.03 -0.27 -0.04 0.93 0.77 1fh3A15 ILE 6 HD13 0.16 -0.01 -0.09 -0.04 0.88 0.90 1fh3A15 ALA 7 H -0.02 0.26 0.06 -0.55 8.40 8.15 1fh3A15 ALA 7 HA -0.02 -0.14 0.37 -0.75 4.34 3.80 1fh3A15 ALA 7 HB3 -0.06 0.01 -0.42 -0.04 1.41 0.90 1fh3A15 GLN 8 H -0.11 0.55 -0.23 -0.55 8.47 8.13 1fh3A15 GLN 8 HA -0.50 0.20 0.53 -0.75 4.36 3.84 1fh3A15 GLN 8 HB2 -0.07 -0.07 -0.17 -0.04 2.15 1.80 1fh3A15 GLN 8 HB3 -0.19 0.08 -0.04 -0.04 2.02 1.84 1fh3A15 GLN 8 HG2 -0.89 0.02 -0.04 -0.04 2.40 1.44 1fh3A15 GLN 8 HG3 -0.40 -0.04 -0.39 -0.04 2.39 1.52 1fh3A15 GLN 8 HE21 0.04 0.55 0.18 -0.04 6.97 7.69 1fh3A15 GLN 8 HE22 -0.03 -0.07 0.00 -0.04 7.69 7.56 1fh3A15 PRO 9 HA -0.13 0.19 0.26 -0.51 4.44 4.24 1fh3A15 PRO 9 HB2 -0.09 -0.01 0.02 -0.04 2.28 2.16 1fh3A15 PRO 9 HB3 -0.10 0.07 0.08 -0.04 2.02 2.03 1fh3A15 PRO 9 HG2 -0.06 0.07 0.07 -0.04 2.03 2.07 1fh3A15 PRO 9 HG3 -0.08 -0.02 0.06 -0.04 2.03 1.96 1fh3A15 PRO 9 HD2 -0.13 0.09 0.14 -0.04 3.68 3.74 1fh3A15 PRO 9 HD3 -0.16 0.20 -0.03 -0.04 3.65 3.62 1fh3A15 GLU 10 H -1.55 0.05 0.06 -0.55 8.60 6.62 1fh3A15 GLU 10 HA -0.22 0.03 0.36 -0.75 4.29 3.70 1fh3A15 GLU 10 HB2 -0.32 0.02 0.16 -0.04 2.09 1.91 1fh3A15 GLU 10 HB3 -0.17 0.01 0.02 -0.04 1.99 1.82 1fh3A15 GLU 10 HG2 -0.73 0.02 0.09 -0.04 2.34 1.67 1fh3A15 GLU 10 HG3 -0.18 0.01 0.05 -0.04 2.34 2.19 1fh3A15 ASN 11 H -0.07 0.66 0.26 -0.55 8.53 8.84 1fh3A15 ASN 11 HA -0.01 0.22 0.54 -0.75 4.76 4.76 1fh3A15 ASN 11 HB2 0.02 0.05 -0.11 -0.04 2.88 2.79 1fh3A15 ASN 11 HB3 0.07 0.01 -0.02 -0.04 2.79 2.81 1fh3A15 ASN 11 HD21 0.10 0.07 -0.20 -0.04 7.03 6.96 1fh3A15 ASN 11 HD22 0.21 0.37 -0.34 -0.04 7.74 7.93 1fh3A15 CYS 12 H 0.05 0.60 0.21 -0.55 8.50 8.81 1fh3A15 CYS 12 HA 0.35 -0.04 0.33 -0.75 4.58 4.47 1fh3A15 CYS 12 HB2 0.06 0.02 -0.16 -0.04 2.97 2.85 1fh3A15 CYS 12 HB3 0.10 0.06 0.23 -0.04 2.97 3.31 1fh3A15 VAL 13 H 0.10 0.62 0.28 -0.55 8.24 8.70 1fh3A15 VAL 13 HA -0.06 0.09 0.52 -0.75 4.13 3.93 1fh3A15 VAL 13 HB 0.01 0.13 0.15 -0.04 2.12 2.37 1fh3A15 VAL 13 HG13 -0.30 -0.07 0.02 -0.04 0.97 0.57 1fh3A15 VAL 13 HG23 0.14 -0.01 -0.20 -0.04 0.95 0.85 1fh3A15 TYR 14 H 0.16 0.37 0.29 -0.55 8.29 8.56 1fh3A15 TYR 14 HA 0.09 0.14 0.67 -0.75 4.56 4.70 1fh3A15 TYR 14 HB2 0.04 0.11 -0.12 -0.04 3.06 3.05 1fh3A15 TYR 14 HB3 0.04 0.02 0.02 -0.04 2.98 3.01 1fh3A15 TYR 14 HD2 0.03 -0.04 -0.02 -0.04 7.15 7.08 1fh3A15 TYR 14 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 1fh3A15 HIS 15 H 0.20 0.50 0.23 -0.55 8.41 8.80 1fh3A15 HIS 15 HA -0.04 0.36 0.61 -0.75 4.63 4.80 1fh3A15 HIS 15 HB2 -0.05 -0.05 -0.03 -0.04 3.26 3.10 1fh3A15 HIS 15 HB3 -0.17 -0.02 0.10 -0.04 3.20 3.07 1fh3A15 HIS 15 HD2 -0.02 -0.03 0.01 -0.04 6.97 6.89 1fh3A15 HIS 15 HE1 0.04 -0.03 -0.09 -0.04 7.75 7.63 1fh3A15 CYS 16 H -0.33 0.66 0.23 -0.55 8.50 8.52 1fh3A15 CYS 16 HA -0.67 0.06 0.56 -0.75 4.58 3.78 1fh3A15 CYS 16 HB2 -0.09 0.12 -0.33 -0.04 2.97 2.64 1fh3A15 CYS 16 HB3 -0.10 0.10 -0.23 -0.04 2.97 2.70 1fh3A15 PHE 17 H -0.20 0.26 0.04 -0.55 8.34 7.89 1fh3A15 PHE 17 HA 0.01 0.25 0.76 -0.75 4.62 4.90 1fh3A15 PHE 17 HB2 0.01 -0.12 0.14 -0.04 3.15 3.13 1fh3A15 PHE 17 HB3 0.01 0.11 0.08 -0.04 3.06 3.22 1fh3A15 PHE 17 HD2 0.01 -0.05 -0.01 -0.04 7.28 7.19 1fh3A15 PHE 17 HE2 -0.00 0.03 -0.10 -0.04 7.38 7.27 1fh3A15 PHE 17 HZ 0.00 0.08 -0.12 -0.04 7.32 7.24 1fh3A15 PRO 18 HA 0.03 -0.04 -0.10 -0.51 4.44 3.81 1fh3A15 PRO 18 HB2 0.04 0.05 0.17 -0.04 2.28 2.51 1fh3A15 PRO 18 HB3 0.04 0.07 -0.03 -0.04 2.02 2.06 1fh3A15 PRO 18 HG2 0.01 0.07 0.04 -0.04 2.03 2.11 1fh3A15 PRO 18 HG3 -0.00 0.05 -0.04 -0.04 2.03 2.00 1fh3A15 PRO 18 HD2 0.05 0.14 0.12 -0.04 3.68 3.95 1fh3A15 PRO 18 HD3 -0.01 0.21 0.03 -0.04 3.65 3.85 1fh3A15 GLY 19 H 0.06 0.06 0.01 -0.55 8.43 8.02 1fh3A15 GLY 19 HA2 0.06 0.02 0.24 -0.51 4.01 3.82 1fh3A15 GLY 19 HA3 0.06 0.15 0.51 -0.51 4.01 4.22 1fh3A15 SER 20 H 0.11 0.41 0.05 -0.55 8.46 8.49 1fh3A15 SER 20 HA 0.06 0.21 0.55 -0.75 4.49 4.55 1fh3A15 SER 20 HB2 0.21 -0.14 0.02 -0.04 3.95 4.00 1fh3A15 SER 20 HB3 0.07 -0.05 0.11 -0.04 3.93 4.02 1fh3A15 SER 21 H 0.04 0.22 0.15 -0.55 8.46 8.33 1fh3A15 SER 21 HA 0.03 0.12 0.21 -0.75 4.49 4.10 1fh3A15 SER 21 HB2 -0.01 0.01 0.07 -0.04 3.95 3.97 1fh3A15 SER 21 HB3 0.00 0.07 0.09 -0.04 3.93 4.05 1fh3A15 GLY 22 H 0.09 0.09 -0.23 -0.55 8.43 7.82 1fh3A15 GLY 22 HA2 0.05 0.11 0.37 -0.51 4.01 4.04 1fh3A15 GLY 22 HA3 0.25 0.05 0.31 -0.51 4.01 4.11 1fh3A15 CYS 23 H 0.21 0.19 0.02 -0.55 8.50 8.37 1fh3A15 CYS 23 HA -0.08 0.09 0.46 -0.75 4.58 4.29 1fh3A15 CYS 23 HB2 -0.14 -0.06 0.20 -0.04 2.97 2.93 1fh3A15 CYS 23 HB3 -0.02 0.01 0.05 -0.04 2.97 2.97 1fh3A15 ASP 24 H 0.05 0.25 -0.47 -0.55 8.40 7.68 1fh3A15 ASP 24 HA 0.01 0.07 0.48 -0.75 4.63 4.43 1fh3A15 ASP 24 HB2 0.03 0.03 -0.16 -0.04 2.71 2.57 1fh3A15 ASP 24 HB3 0.02 0.08 0.05 -0.04 2.70 2.81 1fh3A15 THR 25 H 0.02 0.59 -0.01 -0.55 8.28 8.33 1fh3A15 THR 25 HA 0.00 0.04 0.51 -0.75 4.39 4.19 1fh3A15 THR 25 HB 0.01 -0.02 -0.00 -0.04 4.32 4.26 1fh3A15 THR 25 HG23 0.01 -0.01 0.04 -0.04 1.22 1.21 1fh3A15 LEU 26 H -0.04 0.39 -0.04 -0.55 8.37 8.13 1fh3A15 LEU 26 HA -0.03 0.03 0.33 -0.75 4.35 3.94 1fh3A15 LEU 26 HB2 -0.30 -0.05 0.13 -0.04 1.64 1.38 1fh3A15 LEU 26 HB3 -0.49 0.03 -0.06 -0.04 1.64 1.08 1fh3A15 LEU 26 HG -0.25 0.02 0.00 -0.04 1.64 1.37 1fh3A15 LEU 26 HD13 -0.02 0.04 -0.04 -0.04 0.93 0.88 1fh3A15 LEU 26 HD23 -0.65 -0.03 -0.05 -0.04 0.89 0.12 1fh3A15 CYS 27 H -0.04 0.71 -0.13 -0.55 8.50 8.49 1fh3A15 CYS 27 HA 0.02 -0.01 0.45 -0.75 4.58 4.29 1fh3A15 CYS 27 HB2 0.00 0.03 0.16 -0.04 2.97 3.12 1fh3A15 CYS 27 HB3 0.00 0.10 0.15 -0.04 2.97 3.17 1fh3A15 LYS 28 H 0.00 0.45 -0.14 -0.55 8.42 8.18 1fh3A15 LYS 28 HA 0.00 0.27 0.30 -0.75 4.32 4.14 1fh3A15 LYS 28 HB2 0.01 0.06 0.20 -0.04 1.87 2.09 1fh3A15 LYS 28 HB3 0.01 -0.07 -0.00 -0.04 1.79 1.68 1fh3A15 LYS 28 HG2 0.00 0.04 0.04 -0.04 1.46 1.49 1fh3A15 LYS 28 HG3 0.00 0.15 0.08 -0.04 1.46 1.65 1fh3A15 LYS 28 HD2 0.00 -0.05 -0.08 -0.04 1.69 1.52 1fh3A15 LYS 28 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 1fh3A15 LYS 28 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1fh3A15 LYS 28 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1fh3A15 GLU 29 H 0.02 0.58 -0.07 -0.55 8.60 8.59 1fh3A15 GLU 29 HA 0.02 0.02 0.30 -0.75 4.29 3.88 1fh3A15 GLU 29 HB2 0.03 -0.05 0.12 -0.04 2.09 2.15 1fh3A15 GLU 29 HB3 0.02 -0.03 0.10 -0.04 1.99 2.04 1fh3A15 GLU 29 HG2 0.03 0.15 0.13 -0.04 2.34 2.61 1fh3A15 GLU 29 HG3 0.07 0.02 -0.16 -0.04 2.34 2.23 1fh3A15 LYS 30 H 0.03 0.34 -0.59 -0.55 8.42 7.66 1fh3A15 LYS 30 HA 0.03 0.10 0.82 -0.75 4.32 4.51 1fh3A15 LYS 30 HB2 0.06 0.10 0.11 -0.04 1.87 2.10 1fh3A15 LYS 30 HB3 0.04 -0.09 0.12 -0.04 1.79 1.82 1fh3A15 LYS 30 HG2 0.13 0.03 -0.07 -0.04 1.46 1.52 1fh3A15 LYS 30 HG3 0.24 -0.04 -0.00 -0.04 1.46 1.61 1fh3A15 LYS 30 HD2 0.14 -0.05 -0.01 -0.04 1.69 1.73 1fh3A15 LYS 30 HD3 0.05 -0.04 0.02 -0.04 1.68 1.68 1fh3A15 LYS 30 HE2 0.03 -0.06 0.01 -0.04 2.99 2.93 1fh3A15 LYS 30 HE3 0.03 0.04 0.08 -0.04 2.99 3.10 1fh3A15 GLY 31 H 0.01 0.56 -0.10 -0.55 8.43 8.36 1fh3A15 GLY 31 HA2 0.00 0.01 0.30 -0.51 4.01 3.81 1fh3A15 GLY 31 HA3 -0.00 0.07 0.77 -0.51 4.01 4.34 1fh3A15 GLY 32 H 0.00 0.55 0.05 -0.55 8.43 8.48 1fh3A15 GLY 32 HA2 -0.02 0.13 0.29 -0.51 4.01 3.89 1fh3A15 GLY 32 HA3 -0.01 -0.10 0.25 -0.51 4.01 3.64 1fh3A15 THR 33 H -0.01 0.59 0.44 -0.55 8.28 8.76 1fh3A15 THR 33 HA -0.00 0.07 0.38 -0.75 4.39 4.09 1fh3A15 THR 33 HB -0.00 -0.01 0.16 -0.04 4.32 4.44 1fh3A15 THR 33 HG23 0.00 -0.04 0.09 -0.04 1.22 1.22 1fh3A15 SER 34 H -0.00 0.62 0.22 -0.55 8.46 8.75 1fh3A15 SER 34 HA -0.03 0.09 0.16 -0.75 4.49 3.95 1fh3A15 SER 34 HB2 -0.05 -0.02 0.10 -0.04 3.95 3.94 1fh3A15 SER 34 HB3 -0.01 0.08 0.23 -0.04 3.93 4.19 1fh3A15 GLY 35 H -0.20 0.52 0.26 -0.55 8.43 8.46 1fh3A15 GLY 35 HA2 0.19 -0.07 0.29 -0.51 4.01 3.92 1fh3A15 GLY 35 HA3 0.03 0.15 0.35 -0.51 4.01 4.04 1fh3A15 HIS 36 H 0.27 0.86 0.34 -0.55 8.41 9.33 1fh3A15 HIS 36 HA 0.06 0.09 0.51 -0.75 4.63 4.54 1fh3A15 HIS 36 HB2 -0.22 -0.04 -0.15 -0.04 3.26 2.82 1fh3A15 HIS 36 HB3 -0.10 0.03 0.15 -0.04 3.20 3.24 1fh3A15 HIS 36 HD2 -0.05 -0.01 0.08 -0.04 6.97 6.94 1fh3A15 HIS 36 HE1 -0.00 -0.01 -0.13 -0.04 7.75 7.56 1fh3A15 CYS 37 H 0.16 0.72 0.30 -0.55 8.50 9.14 1fh3A15 CYS 37 HA 0.29 0.03 0.47 -0.75 4.58 4.63 1fh3A15 CYS 37 HB2 0.09 -0.10 -0.06 -0.04 2.97 2.85 1fh3A15 CYS 37 HB3 0.09 0.21 0.14 -0.04 2.97 3.36 1fh3A15 GLY 38 H 0.25 0.71 0.25 -0.55 8.43 9.10 1fh3A15 GLY 38 HA2 0.14 0.05 0.36 -0.51 4.01 4.05 1fh3A15 GLY 38 HA3 0.27 0.08 0.31 -0.51 4.01 4.16 1fh3A15 PHE 39 H 0.18 0.62 0.28 -0.55 8.34 8.87 1fh3A15 PHE 39 HA -0.17 0.20 0.73 -0.75 4.62 4.63 1fh3A15 PHE 39 HB2 -0.05 -0.01 -0.04 -0.04 3.15 3.01 1fh3A15 PHE 39 HB3 -0.03 0.01 0.05 -0.04 3.06 3.05 1fh3A15 PHE 39 HD2 -0.08 0.13 -0.05 -0.04 7.28 7.24 1fh3A15 PHE 39 HE2 -0.04 0.02 -0.21 -0.04 7.38 7.11 1fh3A15 PHE 39 HZ -0.03 0.06 -0.10 -0.04 7.32 7.21 1fh3A15 LYS 40 H -0.62 0.58 -0.07 -0.55 8.42 7.76 1fh3A15 LYS 40 HA -0.30 0.04 0.33 -0.75 4.32 3.64 1fh3A15 LYS 40 HB2 0.02 0.08 -0.00 -0.04 1.87 1.93 1fh3A15 LYS 40 HB3 -0.09 0.01 0.01 -0.04 1.79 1.68 1fh3A15 LYS 40 HG2 -0.07 -0.00 0.07 -0.04 1.46 1.42 1fh3A15 LYS 40 HG3 -0.06 0.01 0.08 -0.04 1.46 1.45 1fh3A15 LYS 40 HD2 0.02 0.00 0.01 -0.04 1.69 1.67 1fh3A15 LYS 40 HD3 0.06 0.00 -0.00 -0.04 1.68 1.70 1fh3A15 LYS 40 HE2 0.28 -0.02 -0.04 -0.04 2.99 3.17 1fh3A15 LYS 40 HE3 0.08 0.00 -0.01 -0.04 2.99 3.03 1fh3A15 VAL 41 H -1.66 0.09 0.04 -0.55 8.24 6.17 1fh3A15 VAL 41 HA -1.16 0.03 0.22 -0.75 4.13 2.47 1fh3A15 VAL 41 HB -0.21 0.15 0.28 -0.04 2.12 2.30 1fh3A15 VAL 41 HG13 -0.06 0.04 0.03 -0.04 0.97 0.95 1fh3A15 VAL 41 HG23 -0.26 0.01 -0.17 -0.04 0.95 0.49 1fh3A15 GLY 42 H -0.08 0.36 0.18 -0.55 8.43 8.34 1fh3A15 GLY 42 HA2 -0.06 0.07 0.34 -0.51 4.01 3.85 1fh3A15 GLY 42 HA3 -0.13 0.14 0.81 -0.51 4.01 4.33 1fh3A15 HIS 43 H 0.02 0.19 0.13 -0.55 8.41 8.21 1fh3A15 HIS 43 HA 0.04 0.17 0.82 -0.75 4.63 4.91 1fh3A15 HIS 43 HB2 0.06 0.03 -0.07 -0.04 3.26 3.25 1fh3A15 HIS 43 HB3 0.05 -0.00 0.11 -0.04 3.20 3.31 1fh3A15 HIS 43 HD2 0.01 0.10 -0.55 -0.04 6.97 6.48 1fh3A15 HIS 43 HE1 0.03 0.00 -0.26 -0.04 7.75 7.48 1fh3A15 GLY 44 H 0.16 0.60 0.15 -0.55 8.43 8.79 1fh3A15 GLY 44 HA2 0.06 0.03 0.28 -0.51 4.01 3.88 1fh3A15 GLY 44 HA3 -0.05 0.13 0.31 -0.51 4.01 3.89 1fh3A15 LEU 45 H -0.36 0.12 0.15 -0.55 8.37 7.74 1fh3A15 LEU 45 HA -0.05 0.03 0.59 -0.75 4.35 4.17 1fh3A15 LEU 45 HB2 -0.38 -0.03 0.16 -0.04 1.64 1.35 1fh3A15 LEU 45 HB3 -0.35 -0.01 0.20 -0.04 1.64 1.43 1fh3A15 LEU 45 HG -0.16 -0.00 0.03 -0.04 1.64 1.46 1fh3A15 LEU 45 HD13 -0.11 0.02 -0.16 -0.04 0.93 0.65 1fh3A15 LEU 45 HD23 -0.07 0.02 -0.07 -0.04 0.89 0.72 1fh3A15 ALA 46 H 0.05 0.43 0.43 -0.55 8.40 8.76 1fh3A15 ALA 46 HA 0.03 0.40 0.77 -0.75 4.34 4.79 1fh3A15 ALA 46 HB3 -0.05 -0.00 0.11 -0.04 1.41 1.43 1fh3A15 CYS 47 H 0.20 0.42 0.28 -0.55 8.50 8.85 1fh3A15 CYS 47 HA 0.17 0.07 0.99 -0.75 4.58 5.06 1fh3A15 CYS 47 HB2 0.03 0.05 -0.21 -0.04 2.97 2.80 1fh3A15 CYS 47 HB3 0.16 0.06 0.03 -0.04 2.97 3.17 1fh3A15 TRP 48 H 0.28 0.69 0.42 -0.55 7.97 8.80 1fh3A15 TRP 48 HA 0.06 0.09 1.04 -0.75 4.62 5.06 1fh3A15 TRP 48 HB2 -0.11 -0.02 -0.26 -0.04 3.23 2.81 1fh3A15 TRP 48 HB3 0.07 -0.15 -0.42 -0.04 3.23 2.69 1fh3A15 TRP 48 HD1 0.09 -0.17 -0.51 -0.04 7.22 6.59 1fh3A15 TRP 48 HE1 0.08 -0.03 -0.29 -0.04 10.20 9.92 1fh3A15 TRP 48 HE3 -1.62 -0.05 -0.27 -0.04 7.59 5.61 1fh3A15 TRP 48 HZ2 -0.06 -0.00 -0.12 -0.04 7.44 7.21 1fh3A15 TRP 48 HZ3 -0.53 -0.00 -0.16 -0.04 7.13 6.39 1fh3A15 TRP 48 HH2 -0.13 0.03 -0.15 -0.04 7.19 6.90 1fh3A15 CYS 49 H -0.81 0.71 0.35 -0.55 8.50 8.20 1fh3A15 CYS 49 HA 0.00 0.14 0.94 -0.75 4.58 4.90 1fh3A15 CYS 49 HB2 -0.15 -0.04 -0.09 -0.04 2.97 2.65 1fh3A15 CYS 49 HB3 -0.08 0.08 -0.03 -0.04 2.97 2.90 1fh3A15 ASN 50 H -0.02 0.81 0.32 -0.55 8.53 9.09 1fh3A15 ASN 50 HA -0.08 0.05 0.91 -0.75 4.76 4.89 1fh3A15 ASN 50 HB2 0.10 -0.04 -0.11 -0.04 2.88 2.78 1fh3A15 ASN 50 HB3 0.07 0.06 -0.11 -0.04 2.79 2.76 1fh3A15 ASN 50 HD21 0.12 0.04 -0.05 -0.04 7.03 7.10 1fh3A15 ASN 50 HD22 0.24 -0.01 -0.05 -0.04 7.74 7.88 1fh3A15 ALA 51 H -0.05 0.27 0.25 -0.55 8.40 8.33 1fh3A15 ALA 51 HA -0.03 0.11 0.31 -0.75 4.34 3.98 1fh3A15 ALA 51 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 1fh3A15 LEU 52 H -0.08 0.50 0.11 -0.55 8.37 8.35 1fh3A15 LEU 52 HA -0.04 0.27 0.60 -0.75 4.35 4.43 1fh3A15 LEU 52 HB2 -0.10 -0.11 -0.10 -0.04 1.64 1.29 1fh3A15 LEU 52 HB3 -0.05 0.14 -0.12 -0.04 1.64 1.57 1fh3A15 LEU 52 HG -0.10 -0.14 -0.35 -0.04 1.64 1.01 1fh3A15 LEU 52 HD13 -0.09 -0.02 -0.23 -0.04 0.93 0.55 1fh3A15 LEU 52 HD23 -0.02 0.05 -0.26 -0.04 0.89 0.61 1fh3A15 PRO 53 HA -0.02 0.12 0.47 -0.51 4.44 4.50 1fh3A15 PRO 53 HB2 -0.02 -0.06 0.03 -0.04 2.28 2.19 1fh3A15 PRO 53 HB3 -0.01 -0.01 0.14 -0.04 2.02 2.10 1fh3A15 PRO 53 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 1fh3A15 PRO 53 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 1fh3A15 PRO 53 HD2 -0.02 0.22 0.27 -0.04 3.68 4.11 1fh3A15 PRO 53 HD3 -0.02 0.40 0.28 -0.04 3.65 4.26 1fh3A15 ASP 54 H -0.02 0.18 0.16 -0.55 8.40 8.17 1fh3A15 ASP 54 HA -0.03 0.16 0.24 -0.75 4.63 4.25 1fh3A15 ASP 54 HB2 -0.02 -0.04 0.06 -0.04 2.71 2.68 1fh3A15 ASP 54 HB3 -0.02 0.01 0.11 -0.04 2.70 2.76 1fh3A15 ASN 55 H -0.02 0.03 -0.49 -0.55 8.53 7.51 1fh3A15 ASN 55 HA -0.02 0.14 0.63 -0.75 4.76 4.76 1fh3A15 ASN 55 HB2 -0.02 -0.01 0.11 -0.04 2.88 2.92 1fh3A15 ASN 55 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.71 1fh3A15 ASN 55 HD21 -0.01 -0.02 -0.16 -0.04 7.03 6.79 1fh3A15 ASN 55 HD22 -0.01 0.05 -0.10 -0.04 7.74 7.64 1fh3A15 VAL 56 H -0.03 0.40 -0.33 -0.55 8.24 7.73 1fh3A15 VAL 56 HA -0.03 0.09 0.79 -0.75 4.13 4.22 1fh3A15 VAL 56 HB -0.04 0.01 -0.06 -0.04 2.12 1.99 1fh3A15 VAL 56 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.88 1fh3A15 VAL 56 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 1fh3A15 GLY 57 H -0.05 0.11 0.09 -0.55 8.43 8.04 1fh3A15 GLY 57 HA2 -0.05 0.16 0.73 -0.51 4.01 4.35 1fh3A15 GLY 57 HA3 -0.06 0.08 0.27 -0.51 4.01 3.79 1fh3A15 ILE 58 H -0.05 0.28 0.12 -0.55 8.25 8.06 1fh3A15 ILE 58 HA -0.05 -0.14 0.71 -0.75 4.18 3.95 1fh3A15 ILE 58 HB -0.07 0.16 0.22 -0.04 1.89 2.16 1fh3A15 ILE 58 HG12 -0.06 0.02 -0.08 -0.04 1.49 1.32 1fh3A15 ILE 58 HG13 -0.05 0.17 -0.12 -0.04 1.21 1.17 1fh3A15 ILE 58 HG23 -0.09 -0.01 -0.38 -0.04 0.93 0.41 1fh3A15 ILE 58 HD13 -0.11 -0.03 -0.08 -0.04 0.88 0.62 1fh3A15 ILE 59 H -0.02 0.29 0.16 -0.55 8.25 8.13 1fh3A15 ILE 59 HA -0.07 0.09 0.50 -0.75 4.18 3.95 1fh3A15 ILE 59 HB -0.01 -0.02 -0.01 -0.04 1.89 1.80 1fh3A15 ILE 59 HG12 0.06 0.13 0.08 -0.04 1.49 1.72 1fh3A15 ILE 59 HG13 -0.04 -0.05 0.02 -0.04 1.21 1.10 1fh3A15 ILE 59 HG23 -0.31 0.06 0.05 -0.04 0.93 0.70 1fh3A15 ILE 59 HD13 -0.06 0.02 -0.20 -0.04 0.88 0.59 1fh3A15 VAL 60 H 0.06 0.58 0.40 -0.55 8.24 8.72 1fh3A15 VAL 60 HA 0.03 0.11 0.57 -0.75 4.13 4.10 1fh3A15 VAL 60 HB 0.04 -0.01 0.00 -0.04 2.12 2.10 1fh3A15 VAL 60 HG13 0.03 -0.03 -0.09 -0.04 0.97 0.84 1fh3A15 VAL 60 HG23 0.00 0.03 -0.16 -0.04 0.95 0.78 1fh3A15 GLU 61 H 0.05 0.73 0.30 -0.55 8.60 9.14 1fh3A15 GLU 61 HA 0.08 0.09 0.10 -0.75 4.29 3.81 1fh3A15 GLU 61 HB2 0.19 0.05 -0.04 -0.04 2.09 2.24 1fh3A15 GLU 61 HB3 0.06 -0.02 -0.01 -0.04 1.99 1.99 1fh3A15 GLU 61 HG2 0.01 -0.00 0.08 -0.04 2.34 2.39 1fh3A15 GLU 61 HG3 -0.02 0.08 0.20 -0.04 2.34 2.56 1fh3A15 GLY 62 H 0.01 0.72 0.04 -0.55 8.43 8.65 1fh3A15 GLY 62 HA2 0.00 0.02 0.43 -0.51 4.01 3.95 1fh3A15 GLY 62 HA3 0.01 0.11 0.60 -0.51 4.01 4.22 1fh3A15 GLU 63 H 0.02 0.05 -0.37 -0.55 8.60 7.75 1fh3A15 GLU 63 HA -0.01 0.20 0.65 -0.75 4.29 4.37 1fh3A15 GLU 63 HB2 0.01 -0.01 0.01 -0.04 2.09 2.07 1fh3A15 GLU 63 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 1fh3A15 GLU 63 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1fh3A15 GLU 63 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 1fh3A15 LYS 64 H -0.01 0.71 0.13 -0.55 8.42 8.69 1fh3A15 LYS 64 HA -0.24 0.09 0.29 -0.75 4.32 3.70 1fh3A15 LYS 64 HB2 -0.17 0.10 -0.13 -0.04 1.87 1.62 1fh3A15 LYS 64 HB3 -0.18 0.09 0.03 -0.04 1.79 1.69 1fh3A15 LYS 64 HG2 -1.00 -0.13 0.16 -0.04 1.46 0.44 1fh3A15 LYS 64 HG3 -0.73 0.04 0.15 -0.04 1.46 0.89 1fh3A15 LYS 64 HD2 -0.15 0.02 0.05 -0.04 1.69 1.57 1fh3A15 LYS 64 HD3 -0.16 0.01 0.06 -0.04 1.68 1.55 1fh3A15 LYS 64 HE2 -0.04 -0.01 0.08 -0.04 2.99 2.98 1fh3A15 LYS 64 HE3 -0.10 -0.02 0.14 -0.04 2.99 2.97 1fh3A15 CYS 65 H -0.29 0.11 0.11 -0.55 8.50 7.88 1fh3A15 CYS 65 HA 0.20 0.06 0.21 -0.75 4.58 4.29 1fh3A15 CYS 65 HB2 0.25 -0.10 0.17 -0.04 2.97 3.24 1fh3A15 CYS 65 HB3 0.03 0.01 0.16 -0.04 2.97 3.13 1fh3A15 HIS 66 H 0.30 0.45 0.33 -0.55 8.41 8.95 1fh3A15 HIS 66 HA -0.00 0.11 0.60 -0.75 4.63 4.58 1fh3A15 HIS 66 HB2 -0.00 0.03 0.23 -0.04 3.26 3.48 1fh3A15 HIS 66 HB3 0.00 -0.01 0.23 -0.04 3.20 3.38 1fh3A15 HIS 66 HD2 -0.01 0.14 0.09 -0.04 6.97 7.14 1fh3A15 HIS 66 HE1 -0.04 0.22 -0.03 -0.04 7.75 7.86 1fh3A15 SER 67 H -0.12 0.83 0.08 -0.55 8.46 8.71 1fh3A15 SER 67 HA -0.43 0.11 0.11 -0.75 4.49 3.52 1fh3A15 SER 67 HB2 -0.07 -0.02 -0.03 -0.04 3.95 3.78 1fh3A15 SER 67 HB3 -0.10 -0.01 0.08 -0.04 3.93 3.86