============================================================================= 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. TRP 23 1.040 41.197 -1.295 2.888 -99.200 -91.000 TRP6 23 1.020 43.280 -1.425 3.892 -99.200 -91.000 PHE 24 1.000 46.994 3.671 -0.926 -99.200 -91.000 TYR 25 0.840 46.304 -5.297 1.321 -99.200 -91.000 TRP 33 1.040 39.492 -4.500 5.448 -99.200 -91.000 TRP6 33 1.020 38.679 -2.355 5.701 -99.200 -91.000 HIS 34 0.900 31.933 -9.462 1.175 -99.200 -91.000 HIS 39 0.900 31.613 -0.707 -9.994 -99.200 -91.000 TRP 45 1.040 41.859 -2.092 -5.619 -99.200 -91.000 TRP6 45 1.020 41.535 -2.798 -7.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA14 GLY 1 HA2 -0.23 -0.07 0.18 -0.51 4.01 3.38 1apfA14 GLY 1 HA3 -0.32 0.01 0.14 -0.51 4.01 3.33 1apfA14 VAL 2 H -0.18 0.08 0.14 -0.55 8.24 7.73 1apfA14 VAL 2 HA -0.04 0.22 0.87 -0.75 4.13 4.42 1apfA14 VAL 2 HB -0.06 -0.06 0.11 -0.04 2.12 2.07 1apfA14 VAL 2 HG13 -0.02 0.08 0.07 -0.04 0.97 1.05 1apfA14 VAL 2 HG23 -0.07 -0.01 -0.02 -0.04 0.95 0.81 1apfA14 PRO 3 HA 0.05 0.08 0.82 -0.51 4.44 4.87 1apfA14 PRO 3 HB2 0.04 -0.02 0.14 -0.04 2.28 2.40 1apfA14 PRO 3 HB3 0.06 0.15 0.23 -0.04 2.02 2.42 1apfA14 PRO 3 HG2 0.02 -0.01 0.03 -0.04 2.03 2.03 1apfA14 PRO 3 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 1apfA14 PRO 3 HD2 -0.00 0.05 0.30 -0.04 3.68 3.99 1apfA14 PRO 3 HD3 0.01 0.22 0.19 -0.04 3.65 4.03 1apfA14 CYS 4 H 0.06 0.20 0.08 -0.55 8.50 8.28 1apfA14 CYS 4 HA 0.02 0.16 0.56 -0.75 4.58 4.57 1apfA14 CYS 4 HB2 0.04 0.09 0.05 -0.04 2.97 3.12 1apfA14 CYS 4 HB3 0.02 0.06 0.02 -0.04 2.97 3.03 1apfA14 LEU 5 H 0.03 0.17 0.15 -0.55 8.37 8.18 1apfA14 LEU 5 HA 0.04 0.13 0.86 -0.75 4.35 4.63 1apfA14 LEU 5 HB2 0.03 0.06 0.05 -0.04 1.64 1.73 1apfA14 LEU 5 HB3 0.03 -0.03 0.10 -0.04 1.64 1.70 1apfA14 LEU 5 HG 0.04 -0.05 0.07 -0.04 1.64 1.66 1apfA14 LEU 5 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 1apfA14 LEU 5 HD23 0.04 -0.00 -0.21 -0.04 0.89 0.68 1apfA14 CYS 6 H 0.05 0.13 0.03 -0.55 8.50 8.16 1apfA14 CYS 6 HA 0.05 0.21 0.76 -0.75 4.58 4.85 1apfA14 CYS 6 HB2 0.05 0.07 -0.30 -0.04 2.97 2.76 1apfA14 CYS 6 HB3 0.05 -0.06 -0.58 -0.04 2.97 2.34 1apfA14 ASP 7 H 0.01 0.21 0.09 -0.55 8.40 8.15 1apfA14 ASP 7 HA 0.13 0.13 0.51 -0.75 4.63 4.64 1apfA14 ASP 7 HB2 -0.21 -0.10 0.19 -0.04 2.71 2.55 1apfA14 ASP 7 HB3 -0.04 0.11 0.34 -0.04 2.70 3.06 1apfA14 SER 8 H 0.04 0.22 0.07 -0.55 8.46 8.25 1apfA14 SER 8 HA 0.05 0.16 0.53 -0.75 4.49 4.47 1apfA14 SER 8 HB2 0.04 0.05 0.16 -0.04 3.95 4.16 1apfA14 SER 8 HB3 0.04 0.01 0.15 -0.04 3.93 4.08 1apfA14 ASP 9 H 0.05 0.63 -0.98 -0.55 8.40 7.55 1apfA14 ASP 9 HA 0.04 0.09 0.68 -0.75 4.63 4.69 1apfA14 ASP 9 HB2 0.05 -0.06 -0.19 -0.04 2.71 2.48 1apfA14 ASP 9 HB3 0.05 0.29 -0.03 -0.04 2.70 2.97 1apfA14 GLY 10 H 0.03 0.15 0.06 -0.55 8.43 8.13 1apfA14 GLY 10 HA2 0.02 0.18 0.74 -0.51 4.01 4.45 1apfA14 GLY 10 HA3 0.02 0.03 0.24 -0.51 4.01 3.79 1apfA14 PRO 11 HA 0.02 0.15 0.58 -0.51 4.44 4.68 1apfA14 PRO 11 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 1apfA14 PRO 11 HB3 0.01 0.04 0.04 -0.04 2.02 2.08 1apfA14 PRO 11 HG2 0.02 -0.01 -0.04 -0.04 2.03 1.97 1apfA14 PRO 11 HG3 0.01 0.09 0.05 -0.04 2.03 2.14 1apfA14 PRO 11 HD2 0.02 -0.16 0.13 -0.04 3.68 3.64 1apfA14 PRO 11 HD3 0.02 0.15 0.14 -0.04 3.65 3.92 1apfA14 ARG 12 H 0.02 0.61 -0.37 -0.55 8.46 8.16 1apfA14 ARG 12 HA 0.03 -0.01 0.44 -0.75 4.34 4.05 1apfA14 ARG 12 HB2 0.02 0.12 -0.15 -0.04 1.90 1.85 1apfA14 ARG 12 HB3 0.03 -0.06 0.02 -0.04 1.80 1.74 1apfA14 ARG 12 HG2 0.03 -0.23 -0.68 -0.04 1.67 0.74 1apfA14 ARG 12 HG3 0.02 0.24 -0.11 -0.04 1.67 1.78 1apfA14 ARG 12 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1apfA14 ARG 12 HD3 0.03 -0.09 -0.04 -0.04 3.22 3.09 1apfA14 PRO 13 HA 0.02 0.15 0.42 -0.51 4.44 4.51 1apfA14 PRO 13 HB2 0.02 -0.01 -0.09 -0.04 2.28 2.16 1apfA14 PRO 13 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 1apfA14 PRO 13 HG2 0.02 0.02 0.03 -0.04 2.03 2.06 1apfA14 PRO 13 HG3 0.02 -0.05 -0.24 -0.04 2.03 1.72 1apfA14 PRO 13 HD2 0.03 -0.03 0.17 -0.04 3.68 3.81 1apfA14 PRO 13 HD3 0.03 0.14 0.18 -0.04 3.65 3.95 1apfA14 ARG 14 H 0.01 0.10 0.04 -0.55 8.46 8.06 1apfA14 ARG 14 HA 0.01 -0.06 0.38 -0.75 4.34 3.91 1apfA14 ARG 14 HB2 0.01 0.16 0.40 -0.04 1.90 2.43 1apfA14 ARG 14 HB3 0.01 -0.04 0.07 -0.04 1.80 1.79 1apfA14 ARG 14 HG2 0.01 -0.04 -0.07 -0.04 1.67 1.53 1apfA14 ARG 14 HG3 0.01 -0.10 -0.65 -0.04 1.67 0.89 1apfA14 ARG 14 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1apfA14 ARG 14 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.08 1apfA14 GLY 15 H 0.01 0.11 0.10 -0.55 8.43 8.10 1apfA14 GLY 15 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 1apfA14 GLY 15 HA3 0.01 0.19 0.64 -0.51 4.01 4.34 1apfA14 ASN 16 H 0.01 0.03 -0.59 -0.55 8.53 7.43 1apfA14 ASN 16 HA 0.01 0.11 0.62 -0.75 4.76 4.74 1apfA14 ASN 16 HB2 0.01 0.08 -0.27 -0.04 2.88 2.65 1apfA14 ASN 16 HB3 0.01 0.23 -0.00 -0.04 2.79 2.99 1apfA14 ASN 16 HD21 0.01 0.07 0.02 -0.04 7.03 7.09 1apfA14 ASN 16 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 1apfA14 THR 17 H 0.01 0.12 -0.16 -0.55 8.28 7.70 1apfA14 THR 17 HA 0.01 0.14 0.68 -0.75 4.39 4.47 1apfA14 THR 17 HB 0.01 0.10 0.04 -0.04 4.32 4.43 1apfA14 THR 17 HG23 0.01 0.01 0.07 -0.04 1.22 1.27 1apfA14 LEU 18 H 0.02 0.18 0.13 -0.55 8.37 8.16 1apfA14 LEU 18 HA 0.04 0.14 0.79 -0.75 4.35 4.56 1apfA14 LEU 18 HB2 0.06 0.05 0.13 -0.04 1.64 1.83 1apfA14 LEU 18 HB3 0.03 0.02 -0.00 -0.04 1.64 1.65 1apfA14 LEU 18 HG 0.03 -0.02 0.16 -0.04 1.64 1.78 1apfA14 LEU 18 HD13 0.06 0.02 -0.01 -0.04 0.93 0.95 1apfA14 LEU 18 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.80 1apfA14 SER 19 H 0.05 0.19 0.20 -0.55 8.46 8.35 1apfA14 SER 19 HA 0.04 0.14 0.69 -0.75 4.49 4.60 1apfA14 SER 19 HB2 0.04 0.03 -0.03 -0.04 3.95 3.95 1apfA14 SER 19 HB3 0.06 -0.05 -0.04 -0.04 3.93 3.87 1apfA14 GLY 20 H 0.10 0.10 -0.03 -0.55 8.43 8.06 1apfA14 GLY 20 HA2 0.20 -0.01 0.42 -0.51 4.01 4.12 1apfA14 GLY 20 HA3 0.24 0.16 0.34 -0.51 4.01 4.24 1apfA14 ILE 21 H 0.56 0.68 0.35 -0.55 8.25 9.29 1apfA14 ILE 21 HA 0.08 0.11 0.78 -0.75 4.18 4.40 1apfA14 ILE 21 HB 0.32 -0.06 -0.08 -0.04 1.89 2.02 1apfA14 ILE 21 HG12 0.41 -0.16 -0.43 -0.04 1.49 1.27 1apfA14 ILE 21 HG13 0.45 0.03 -0.16 -0.04 1.21 1.48 1apfA14 ILE 21 HG23 -0.31 0.10 -0.23 -0.04 0.93 0.44 1apfA14 ILE 21 HD13 0.09 0.07 -0.21 -0.04 0.88 0.79 1apfA14 LEU 22 H -0.11 0.73 0.26 -0.55 8.37 8.71 1apfA14 LEU 22 HA 0.04 -0.06 0.50 -0.75 4.35 4.07 1apfA14 LEU 22 HB2 0.02 -0.01 -0.12 -0.04 1.64 1.49 1apfA14 LEU 22 HB3 -0.02 0.03 -0.01 -0.04 1.64 1.60 1apfA14 LEU 22 HG -0.23 -0.04 0.16 -0.04 1.64 1.48 1apfA14 LEU 22 HD13 0.06 0.02 -0.32 -0.04 0.93 0.66 1apfA14 LEU 22 HD23 -0.04 0.01 -0.00 -0.04 0.89 0.82 1apfA14 TRP 23 H 0.21 0.62 0.26 -0.55 7.97 8.52 1apfA14 TRP 23 HA 0.03 0.10 1.05 -0.75 4.62 5.05 1apfA14 TRP 23 HB2 -0.04 0.09 0.15 -0.04 3.23 3.39 1apfA14 TRP 23 HB3 -0.02 0.02 0.02 -0.04 3.23 3.22 1apfA14 TRP 23 HD1 -0.62 -0.01 -0.17 -0.04 7.22 6.37 1apfA14 TRP 23 HE1 -4.19 -0.04 -0.18 -0.04 10.20 5.75 1apfA14 TRP 23 HE3 0.11 -0.06 -0.07 -0.04 7.59 7.52 1apfA14 TRP 23 HZ2 -0.28 0.01 -0.07 -0.04 7.44 7.05 1apfA14 TRP 23 HZ3 0.15 0.02 -0.04 -0.04 7.13 7.22 1apfA14 TRP 23 HH2 -0.07 -0.00 -0.02 -0.04 7.19 7.05 1apfA14 PHE 24 H 0.59 0.21 0.10 -0.55 8.34 8.69 1apfA14 PHE 24 HA 0.19 0.12 0.54 -0.75 4.62 4.72 1apfA14 PHE 24 HB2 0.08 0.01 0.15 -0.04 3.15 3.35 1apfA14 PHE 24 HB3 0.15 -0.01 0.21 -0.04 3.06 3.36 1apfA14 PHE 24 HD2 -0.04 -0.06 -0.11 -0.04 7.28 7.03 1apfA14 PHE 24 HE2 -0.05 0.02 -0.01 -0.04 7.38 7.30 1apfA14 PHE 24 HZ -0.05 -0.04 -0.01 -0.04 7.32 7.18 1apfA14 TYR 25 H 0.61 0.47 -0.39 -0.55 8.29 8.43 1apfA14 TYR 25 HA 0.16 0.22 0.87 -0.75 4.56 5.06 1apfA14 TYR 25 HB2 0.06 0.08 -0.51 -0.04 3.06 2.65 1apfA14 TYR 25 HB3 -0.06 -0.06 -0.62 -0.04 2.98 2.19 1apfA14 TYR 25 HD2 0.14 -0.05 -0.34 -0.04 7.15 6.86 1apfA14 TYR 25 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 1apfA14 PRO 26 HA 0.26 0.14 0.48 -0.51 4.44 4.81 1apfA14 PRO 26 HB2 0.03 0.04 0.01 -0.04 2.28 2.31 1apfA14 PRO 26 HB3 0.04 0.04 0.08 -0.04 2.02 2.13 1apfA14 PRO 26 HG2 -0.02 0.02 0.05 -0.04 2.03 2.03 1apfA14 PRO 26 HG3 -0.08 0.06 0.06 -0.04 2.03 2.03 1apfA14 PRO 26 HD2 -0.29 0.11 0.19 -0.04 3.68 3.65 1apfA14 PRO 26 HD3 -0.14 0.22 0.13 -0.04 3.65 3.82 1apfA14 SER 27 H 0.07 0.14 -0.28 -0.55 8.46 7.85 1apfA14 SER 27 HA -0.18 0.14 0.55 -0.75 4.49 4.25 1apfA14 SER 27 HB2 -0.08 -0.00 0.14 -0.04 3.95 3.96 1apfA14 SER 27 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.87 1apfA14 GLY 28 H -0.49 0.26 -1.07 -0.55 8.43 6.59 1apfA14 GLY 28 HA2 -2.52 0.04 0.30 -0.51 4.01 1.31 1apfA14 GLY 28 HA3 -0.79 0.04 0.55 -0.51 4.01 3.30 1apfA14 CYS 29 H -0.27 0.43 0.10 -0.55 8.50 8.21 1apfA14 CYS 29 HA -0.31 0.13 0.62 -0.75 4.58 4.27 1apfA14 CYS 29 HB2 -0.19 0.08 -0.09 -0.04 2.97 2.72 1apfA14 CYS 29 HB3 -0.27 0.04 0.06 -0.04 2.97 2.77 1apfA14 PRO 30 HA -0.94 0.12 0.60 -0.51 4.44 3.71 1apfA14 PRO 30 HB2 -0.99 0.06 0.06 -0.04 2.28 1.36 1apfA14 PRO 30 HB3 -2.77 0.02 0.03 -0.04 2.02 -0.73 1apfA14 PRO 30 HG2 -1.80 0.09 -0.16 -0.04 2.03 0.13 1apfA14 PRO 30 HG3 -3.90 0.06 -0.04 -0.04 2.03 -1.90 1apfA14 PRO 30 HD2 -1.94 0.03 0.13 -0.04 3.68 1.85 1apfA14 PRO 30 HD3 -1.95 0.13 0.00 -0.04 3.65 1.79 1apfA14 SER 31 H -0.28 0.11 0.09 -0.55 8.46 7.83 1apfA14 SER 31 HA -0.06 0.05 0.43 -0.75 4.49 4.15 1apfA14 SER 31 HB2 -0.06 0.01 0.12 -0.04 3.95 3.99 1apfA14 SER 31 HB3 -0.04 0.02 0.06 -0.04 3.93 3.93 1apfA14 GLY 32 H -0.01 0.15 0.22 -0.55 8.43 8.25 1apfA14 GLY 32 HA2 -0.08 -0.01 0.35 -0.51 4.01 3.76 1apfA14 GLY 32 HA3 -0.10 0.12 0.63 -0.51 4.01 4.14 1apfA14 TRP 33 H 0.15 0.21 -0.07 -0.55 7.97 7.72 1apfA14 TRP 33 HA -0.03 0.31 0.93 -0.75 4.62 5.07 1apfA14 TRP 33 HB2 -0.33 0.20 0.05 -0.04 3.23 3.12 1apfA14 TRP 33 HB3 -0.12 -0.24 0.09 -0.04 3.23 2.93 1apfA14 TRP 33 HD1 -0.40 0.21 -0.71 -0.04 7.22 6.28 1apfA14 TRP 33 HE1 -0.16 0.01 -0.15 -0.04 10.20 9.86 1apfA14 TRP 33 HE3 0.18 -0.14 -0.44 -0.04 7.59 7.14 1apfA14 TRP 33 HZ2 0.42 0.02 -0.11 -0.04 7.44 7.73 1apfA14 TRP 33 HZ3 0.30 -0.10 -0.11 -0.04 7.13 7.19 1apfA14 TRP 33 HH2 0.31 0.04 -0.13 -0.04 7.19 7.37 1apfA14 HIS 34 H 0.26 0.41 0.29 -0.55 8.41 8.83 1apfA14 HIS 34 HA 0.02 0.16 0.76 -0.75 4.63 4.82 1apfA14 HIS 34 HB2 -0.02 0.02 -0.27 -0.04 3.26 2.95 1apfA14 HIS 34 HB3 0.01 0.04 0.03 -0.04 3.20 3.23 1apfA14 HIS 34 HD2 -0.02 -0.01 0.01 -0.04 6.97 6.90 1apfA14 HIS 34 HE1 -0.00 -0.02 0.05 -0.04 7.75 7.73 1apfA14 ASN 35 H 0.15 0.02 0.05 -0.55 8.53 8.20 1apfA14 ASN 35 HA 0.11 -0.01 0.43 -0.75 4.76 4.54 1apfA14 ASN 35 HB2 -0.06 -0.02 -0.10 -0.04 2.88 2.66 1apfA14 ASN 35 HB3 -0.01 0.22 -0.04 -0.04 2.79 2.92 1apfA14 ASN 35 HD21 0.05 -0.06 0.02 -0.04 7.03 7.00 1apfA14 ASN 35 HD22 0.05 0.38 -0.09 -0.04 7.74 8.04 1apfA14 CYS 36 H 0.14 0.57 0.48 -0.55 8.50 9.14 1apfA14 CYS 36 HA 0.10 0.24 0.80 -0.75 4.58 4.96 1apfA14 CYS 36 HB2 0.12 0.04 -0.28 -0.04 2.97 2.80 1apfA14 CYS 36 HB3 0.19 -0.21 -0.54 -0.04 2.97 2.37 1apfA14 LYS 37 H 0.09 0.67 0.36 -0.55 8.42 8.98 1apfA14 LYS 37 HA -0.14 0.04 0.93 -0.75 4.32 4.39 1apfA14 LYS 37 HB2 0.03 -0.04 0.03 -0.04 1.87 1.85 1apfA14 LYS 37 HB3 0.05 0.14 0.13 -0.04 1.79 2.07 1apfA14 LYS 37 HG2 -0.22 -0.25 0.00 -0.04 1.46 0.95 1apfA14 LYS 37 HG3 -0.07 -0.04 0.07 -0.04 1.46 1.38 1apfA14 LYS 37 HD2 0.06 0.11 -0.31 -0.04 1.69 1.51 1apfA14 LYS 37 HD3 0.14 0.09 -0.07 -0.04 1.68 1.80 1apfA14 LYS 37 HE2 0.08 -0.06 -0.31 -0.04 2.99 2.66 1apfA14 LYS 37 HE3 0.06 0.16 0.06 -0.04 2.99 3.22 1apfA14 ALA 38 H -0.65 0.18 0.07 -0.55 8.40 7.45 1apfA14 ALA 38 HA 0.10 0.21 0.81 -0.75 4.34 4.71 1apfA14 ALA 38 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1apfA14 HIS 39 H -0.06 0.15 -0.41 -0.55 8.41 7.56 1apfA14 HIS 39 HA 0.08 0.17 0.71 -0.75 4.63 4.84 1apfA14 HIS 39 HB2 0.05 0.00 0.12 -0.04 3.26 3.40 1apfA14 HIS 39 HB3 0.04 0.04 0.12 -0.04 3.20 3.35 1apfA14 HIS 39 HD2 0.05 0.06 -0.00 -0.04 6.97 7.02 1apfA14 HIS 39 HE1 0.05 0.06 -0.05 -0.04 7.75 7.76 1apfA14 GLY 40 H 0.17 0.11 -0.08 -0.55 8.43 8.09 1apfA14 GLY 40 HA2 -0.19 0.25 0.33 -0.51 4.01 3.90 1apfA14 GLY 40 HA3 -0.04 0.02 0.60 -0.51 4.01 4.08 1apfA14 PRO 41 HA -0.07 0.11 0.36 -0.51 4.44 4.33 1apfA14 PRO 41 HB2 -0.08 -0.21 0.15 -0.04 2.28 2.10 1apfA14 PRO 41 HB3 -0.03 0.08 0.12 -0.04 2.02 2.14 1apfA14 PRO 41 HG2 -0.10 0.19 -0.28 -0.04 2.03 1.80 1apfA14 PRO 41 HG3 -0.02 0.03 -0.10 -0.04 2.03 1.90 1apfA14 PRO 41 HD2 0.03 -0.05 0.32 -0.04 3.68 3.93 1apfA14 PRO 41 HD3 0.02 0.07 0.13 -0.04 3.65 3.83 1apfA14 ASN 42 H -0.13 0.16 0.19 -0.55 8.53 8.20 1apfA14 ASN 42 HA -0.32 0.20 0.77 -0.75 4.76 4.65 1apfA14 ASN 42 HB2 -0.12 0.00 0.05 -0.04 2.88 2.77 1apfA14 ASN 42 HB3 -0.15 0.03 0.14 -0.04 2.79 2.77 1apfA14 ASN 42 HD21 -0.13 0.03 0.03 -0.04 7.03 6.92 1apfA14 ASN 42 HD22 -0.08 0.01 -0.01 -0.04 7.74 7.61 1apfA14 ILE 43 H -0.18 -0.05 -0.17 -0.55 8.25 7.30 1apfA14 ILE 43 HA -0.26 0.29 0.97 -0.75 4.18 4.42 1apfA14 ILE 43 HB -0.05 0.01 0.06 -0.04 1.89 1.88 1apfA14 ILE 43 HG12 -0.08 -0.17 -0.01 -0.04 1.49 1.19 1apfA14 ILE 43 HG13 -0.04 0.04 -0.00 -0.04 1.21 1.17 1apfA14 ILE 43 HG23 0.03 0.01 0.07 -0.04 0.93 1.00 1apfA14 ILE 43 HD13 -0.08 0.05 -0.22 -0.04 0.88 0.59 1apfA14 GLY 44 H -0.43 0.20 -0.61 -0.55 8.43 7.04 1apfA14 GLY 44 HA2 -0.29 0.08 0.29 -0.51 4.01 3.57 1apfA14 GLY 44 HA3 -0.08 0.11 0.60 -0.51 4.01 4.13 1apfA14 TRP 45 H 0.40 0.71 0.37 -0.55 7.97 8.91 1apfA14 TRP 45 HA 0.03 0.28 0.62 -0.75 4.62 4.80 1apfA14 TRP 45 HB2 0.08 -0.05 -0.04 -0.04 3.23 3.17 1apfA14 TRP 45 HB3 0.03 0.07 0.10 -0.04 3.23 3.39 1apfA14 TRP 45 HD1 0.09 0.21 0.29 -0.04 7.22 7.77 1apfA14 TRP 45 HE1 0.02 0.32 0.17 -0.04 10.20 10.66 1apfA14 TRP 45 HE3 0.01 -0.02 0.01 -0.04 7.59 7.55 1apfA14 TRP 45 HZ2 -0.01 0.02 0.04 -0.04 7.44 7.46 1apfA14 TRP 45 HZ3 0.01 -0.03 -0.01 -0.04 7.13 7.06 1apfA14 TRP 45 HH2 0.00 -0.02 0.01 -0.04 7.19 7.14 1apfA14 CYS 46 H 0.18 0.31 0.26 -0.55 8.50 8.71 1apfA14 CYS 46 HA 0.18 0.11 0.83 -0.75 4.58 4.94 1apfA14 CYS 46 HB2 0.11 -0.03 0.06 -0.04 2.97 3.07 1apfA14 CYS 46 HB3 0.12 0.02 -0.23 -0.04 2.97 2.84 1apfA14 CYS 47 H 0.31 0.79 0.34 -0.55 8.50 9.39 1apfA14 CYS 47 HA 0.25 -0.08 0.74 -0.75 4.58 4.74 1apfA14 CYS 47 HB2 0.42 0.18 0.03 -0.04 2.97 3.56 1apfA14 CYS 47 HB3 0.42 -0.13 0.15 -0.04 2.97 3.37 1apfA14 LYS 48 H 0.42 0.04 0.10 -0.55 8.42 8.43 1apfA14 LYS 48 HA 0.53 0.07 0.85 -0.75 4.32 5.02 1apfA14 LYS 48 HB2 0.10 0.11 0.33 -0.04 1.87 2.37 1apfA14 LYS 48 HB3 0.19 -0.04 -0.28 -0.04 1.79 1.62 1apfA14 LYS 48 HG2 0.01 0.19 -0.29 -0.04 1.46 1.33 1apfA14 LYS 48 HG3 0.06 0.09 -0.05 -0.04 1.46 1.52 1apfA14 LYS 48 HD2 0.19 -0.18 -0.46 -0.04 1.69 1.20 1apfA14 LYS 48 HD3 0.19 -0.36 -0.11 -0.04 1.68 1.35 1apfA14 LYS 48 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.97 1apfA14 LYS 48 HE3 0.23 0.32 -0.13 -0.04 2.99 3.37 1apfA14 LYS 49 H -0.16 0.18 0.10 -0.55 8.42 7.99 1apfA14 LYS 49 HA -0.64 0.33 0.53 -0.75 4.32 3.78 1apfA14 LYS 49 HB2 -0.30 -0.01 0.10 -0.04 1.87 1.62 1apfA14 LYS 49 HB3 -0.30 0.03 0.09 -0.04 1.79 1.57 1apfA14 LYS 49 HG2 -1.48 -0.05 -0.10 -0.04 1.46 -0.22 1apfA14 LYS 49 HG3 -0.44 -0.00 -0.01 -0.04 1.46 0.97 1apfA14 LYS 49 HD2 -0.37 -0.05 0.05 -0.04 1.69 1.28 1apfA14 LYS 49 HD3 -0.78 0.34 0.07 -0.04 1.68 1.26 1apfA14 LYS 49 HE2 -0.25 -0.04 -0.02 -0.04 2.99 2.64 1apfA14 LYS 49 HE3 -0.29 -0.02 0.00 -0.04 2.99 2.65