============================================================================= 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 41.151 -1.332 2.869 -99.200 -91.000 TRP6 23 1.020 43.194 -1.709 3.890 -99.200 -91.000 PHE 24 1.000 47.282 3.390 -0.594 -99.200 -91.000 TYR 25 0.840 46.537 -5.862 1.240 -99.200 -91.000 TRP 33 1.040 39.489 -4.573 5.354 -99.200 -91.000 TRP6 33 1.020 38.683 -2.418 5.630 -99.200 -91.000 HIS 34 0.900 33.027 -9.916 0.090 -99.200 -91.000 HIS 39 0.900 31.553 -0.381 -10.008 -99.200 -91.000 TRP 45 1.040 41.826 -2.307 -5.119 -99.200 -91.000 TRP6 45 1.020 41.308 -3.030 -7.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA8 GLY 1 HA2 -0.26 -0.08 0.16 -0.51 4.01 3.33 1apfA8 GLY 1 HA3 -0.41 0.05 0.13 -0.51 4.01 3.27 1apfA8 VAL 2 H -0.12 0.08 0.13 -0.55 8.24 7.78 1apfA8 VAL 2 HA -0.04 0.21 0.85 -0.75 4.13 4.40 1apfA8 VAL 2 HB -0.03 -0.04 0.12 -0.04 2.12 2.13 1apfA8 VAL 2 HG13 -0.01 0.06 0.05 -0.04 0.97 1.03 1apfA8 VAL 2 HG23 -0.05 -0.02 -0.03 -0.04 0.95 0.82 1apfA8 PRO 3 HA 0.05 0.01 0.80 -0.51 4.44 4.78 1apfA8 PRO 3 HB2 0.05 0.00 0.15 -0.04 2.28 2.43 1apfA8 PRO 3 HB3 0.06 0.13 0.23 -0.04 2.02 2.39 1apfA8 PRO 3 HG2 0.02 -0.00 0.06 -0.04 2.03 2.06 1apfA8 PRO 3 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 1apfA8 PRO 3 HD2 -0.00 0.04 0.30 -0.04 3.68 3.97 1apfA8 PRO 3 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 1apfA8 CYS 4 H 0.06 0.25 0.15 -0.55 8.50 8.42 1apfA8 CYS 4 HA 0.03 0.11 0.60 -0.75 4.58 4.56 1apfA8 CYS 4 HB2 0.04 0.10 0.04 -0.04 2.97 3.11 1apfA8 CYS 4 HB3 0.02 0.05 0.04 -0.04 2.97 3.03 1apfA8 LEU 5 H 0.03 0.08 0.14 -0.55 8.37 8.08 1apfA8 LEU 5 HA 0.04 0.09 0.55 -0.75 4.35 4.28 1apfA8 LEU 5 HB2 0.03 -0.02 0.12 -0.04 1.64 1.73 1apfA8 LEU 5 HB3 0.03 -0.00 0.05 -0.04 1.64 1.67 1apfA8 LEU 5 HG 0.03 -0.08 0.11 -0.04 1.64 1.66 1apfA8 LEU 5 HD13 0.03 0.01 0.01 -0.04 0.93 0.93 1apfA8 LEU 5 HD23 0.04 0.02 -0.10 -0.04 0.89 0.81 1apfA8 CYS 6 H 0.04 0.17 0.11 -0.55 8.50 8.27 1apfA8 CYS 6 HA 0.04 0.23 0.70 -0.75 4.58 4.79 1apfA8 CYS 6 HB2 0.04 -0.30 -0.03 -0.04 2.97 2.65 1apfA8 CYS 6 HB3 0.03 -0.02 -0.56 -0.04 2.97 2.38 1apfA8 ASP 7 H -0.02 0.32 0.22 -0.55 8.40 8.38 1apfA8 ASP 7 HA 0.07 0.14 0.55 -0.75 4.63 4.64 1apfA8 ASP 7 HB2 -0.21 -0.09 0.16 -0.04 2.71 2.52 1apfA8 ASP 7 HB3 -0.09 0.10 0.22 -0.04 2.70 2.89 1apfA8 SER 8 H 0.02 0.21 0.06 -0.55 8.46 8.20 1apfA8 SER 8 HA 0.03 0.21 0.77 -0.75 4.49 4.75 1apfA8 SER 8 HB2 0.03 0.04 0.04 -0.04 3.95 4.02 1apfA8 SER 8 HB3 0.03 0.00 -0.02 -0.04 3.93 3.90 1apfA8 ASP 9 H 0.04 -0.11 -0.21 -0.55 8.40 7.56 1apfA8 ASP 9 HA 0.04 0.05 0.29 -0.75 4.63 4.26 1apfA8 ASP 9 HB2 0.05 0.02 0.06 -0.04 2.71 2.79 1apfA8 ASP 9 HB3 0.04 0.01 0.08 -0.04 2.70 2.78 1apfA8 GLY 10 H 0.03 0.01 -0.76 -0.55 8.43 7.16 1apfA8 GLY 10 HA2 0.02 0.10 0.30 -0.51 4.01 3.92 1apfA8 GLY 10 HA3 0.02 0.12 0.66 -0.51 4.01 4.30 1apfA8 PRO 11 HA 0.02 0.08 0.11 -0.51 4.44 4.15 1apfA8 PRO 11 HB2 0.02 0.02 0.18 -0.04 2.28 2.46 1apfA8 PRO 11 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1apfA8 PRO 11 HG2 0.02 0.05 -0.07 -0.04 2.03 1.98 1apfA8 PRO 11 HG3 0.02 0.03 0.05 -0.04 2.03 2.08 1apfA8 PRO 11 HD2 0.02 0.12 0.12 -0.04 3.68 3.89 1apfA8 PRO 11 HD3 0.02 0.14 0.16 -0.04 3.65 3.92 1apfA8 ARG 12 H 0.02 0.37 -0.75 -0.55 8.46 7.55 1apfA8 ARG 12 HA 0.01 0.17 0.86 -0.75 4.34 4.63 1apfA8 ARG 12 HB2 0.02 -0.04 0.03 -0.04 1.90 1.86 1apfA8 ARG 12 HB3 0.01 0.06 -0.01 -0.04 1.80 1.82 1apfA8 ARG 12 HG2 0.01 0.06 -0.07 -0.04 1.67 1.63 1apfA8 ARG 12 HG3 0.01 -0.08 -0.27 -0.04 1.67 1.29 1apfA8 ARG 12 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 1apfA8 ARG 12 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 1apfA8 PRO 13 HA 0.02 0.06 0.57 -0.51 4.44 4.58 1apfA8 PRO 13 HB2 0.01 -0.04 0.06 -0.04 2.28 2.27 1apfA8 PRO 13 HB3 0.02 0.03 0.06 -0.04 2.02 2.08 1apfA8 PRO 13 HG2 0.01 0.00 -0.04 -0.04 2.03 1.96 1apfA8 PRO 13 HG3 0.01 0.03 0.03 -0.04 2.03 2.06 1apfA8 PRO 13 HD2 0.01 0.08 0.26 -0.04 3.68 3.99 1apfA8 PRO 13 HD3 0.02 0.23 -0.03 -0.04 3.65 3.82 1apfA8 ARG 14 H 0.01 0.03 0.14 -0.55 8.46 8.10 1apfA8 ARG 14 HA 0.01 0.01 0.32 -0.75 4.34 3.92 1apfA8 ARG 14 HB2 0.01 0.25 0.00 -0.04 1.90 2.12 1apfA8 ARG 14 HB3 0.01 -0.10 0.16 -0.04 1.80 1.83 1apfA8 ARG 14 HG2 0.01 -0.00 0.01 -0.04 1.67 1.65 1apfA8 ARG 14 HG3 0.01 -0.09 -0.27 -0.04 1.67 1.28 1apfA8 ARG 14 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 1apfA8 ARG 14 HD3 0.01 0.06 -0.10 -0.04 3.22 3.15 1apfA8 GLY 15 H 0.01 0.10 0.07 -0.55 8.43 8.06 1apfA8 GLY 15 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 1apfA8 GLY 15 HA3 0.01 0.16 0.35 -0.51 4.01 4.02 1apfA8 ASN 16 H 0.01 0.63 -0.56 -0.55 8.53 8.06 1apfA8 ASN 16 HA 0.01 -0.08 0.25 -0.75 4.76 4.19 1apfA8 ASN 16 HB2 0.01 -0.06 -0.08 -0.04 2.88 2.71 1apfA8 ASN 16 HB3 0.01 0.10 0.45 -0.04 2.79 3.30 1apfA8 ASN 16 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.90 1apfA8 ASN 16 HD22 0.01 0.03 -0.03 -0.04 7.74 7.70 1apfA8 THR 17 H 0.02 0.02 0.08 -0.55 8.28 7.86 1apfA8 THR 17 HA 0.02 0.18 0.61 -0.75 4.39 4.44 1apfA8 THR 17 HB 0.03 -0.02 0.01 -0.04 4.32 4.30 1apfA8 THR 17 HG23 0.02 0.05 -0.00 -0.04 1.22 1.25 1apfA8 LEU 18 H 0.03 0.18 -0.00 -0.55 8.37 8.03 1apfA8 LEU 18 HA 0.04 0.15 0.74 -0.75 4.35 4.53 1apfA8 LEU 18 HB2 0.03 0.04 -0.21 -0.04 1.64 1.46 1apfA8 LEU 18 HB3 0.03 -0.00 0.18 -0.04 1.64 1.80 1apfA8 LEU 18 HG 0.04 0.02 0.07 -0.04 1.64 1.73 1apfA8 LEU 18 HD13 0.03 -0.00 0.01 -0.04 0.93 0.92 1apfA8 LEU 18 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.86 1apfA8 SER 19 H 0.05 0.15 -0.01 -0.55 8.46 8.10 1apfA8 SER 19 HA 0.04 0.18 0.73 -0.75 4.49 4.68 1apfA8 SER 19 HB2 0.05 -0.12 0.06 -0.04 3.95 3.91 1apfA8 SER 19 HB3 0.04 0.05 0.15 -0.04 3.93 4.13 1apfA8 GLY 20 H 0.09 0.12 -0.03 -0.55 8.43 8.06 1apfA8 GLY 20 HA2 0.18 0.02 0.49 -0.51 4.01 4.19 1apfA8 GLY 20 HA3 0.21 0.12 0.36 -0.51 4.01 4.19 1apfA8 ILE 21 H 0.53 0.56 0.28 -0.55 8.25 9.07 1apfA8 ILE 21 HA 0.10 0.07 0.80 -0.75 4.18 4.40 1apfA8 ILE 21 HB 0.57 -0.12 -0.09 -0.04 1.89 2.20 1apfA8 ILE 21 HG12 0.22 -0.04 -0.53 -0.04 1.49 1.10 1apfA8 ILE 21 HG13 0.25 -0.01 -0.17 -0.04 1.21 1.24 1apfA8 ILE 21 HG23 -0.41 0.05 -0.25 -0.04 0.93 0.28 1apfA8 ILE 21 HD13 0.02 0.03 -0.26 -0.04 0.88 0.64 1apfA8 LEU 22 H -0.04 0.71 0.26 -0.55 8.37 8.75 1apfA8 LEU 22 HA 0.08 0.02 0.33 -0.75 4.35 4.03 1apfA8 LEU 22 HB2 0.00 0.18 -0.05 -0.04 1.64 1.73 1apfA8 LEU 22 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.61 1apfA8 LEU 22 HG -0.12 -0.01 0.19 -0.04 1.64 1.66 1apfA8 LEU 22 HD13 0.05 0.02 -0.25 -0.04 0.93 0.71 1apfA8 LEU 22 HD23 0.00 0.03 0.07 -0.04 0.89 0.95 1apfA8 TRP 23 H 0.22 0.43 -0.23 -0.55 7.97 7.85 1apfA8 TRP 23 HA -0.01 0.12 0.94 -0.75 4.62 4.91 1apfA8 TRP 23 HB2 -0.01 0.11 0.04 -0.04 3.23 3.32 1apfA8 TRP 23 HB3 -0.05 -0.04 -0.02 -0.04 3.23 3.08 1apfA8 TRP 23 HD1 -0.45 0.05 -0.22 -0.04 7.22 6.56 1apfA8 TRP 23 HE1 -4.33 -0.04 -0.18 -0.04 10.20 5.60 1apfA8 TRP 23 HE3 -0.18 -0.08 -0.02 -0.04 7.59 7.27 1apfA8 TRP 23 HZ2 -0.56 0.01 -0.08 -0.04 7.44 6.77 1apfA8 TRP 23 HZ3 -0.27 0.01 -0.04 -0.04 7.13 6.79 1apfA8 TRP 23 HH2 -0.26 0.00 -0.03 -0.04 7.19 6.86 1apfA8 PHE 24 H 0.45 0.22 0.10 -0.55 8.34 8.55 1apfA8 PHE 24 HA 0.20 0.13 0.54 -0.75 4.62 4.73 1apfA8 PHE 24 HB2 0.02 0.02 0.14 -0.04 3.15 3.29 1apfA8 PHE 24 HB3 0.19 -0.00 0.21 -0.04 3.06 3.42 1apfA8 PHE 24 HD2 -0.05 -0.03 -0.10 -0.04 7.28 7.06 1apfA8 PHE 24 HE2 -0.06 0.04 -0.07 -0.04 7.38 7.25 1apfA8 PHE 24 HZ -0.05 -0.01 -0.05 -0.04 7.32 7.16 1apfA8 TYR 25 H 0.64 0.32 -0.36 -0.55 8.29 8.34 1apfA8 TYR 25 HA 0.18 0.24 1.01 -0.75 4.56 5.25 1apfA8 TYR 25 HB2 0.01 0.09 -0.10 -0.04 3.06 3.02 1apfA8 TYR 25 HB3 -0.06 -0.16 -0.40 -0.04 2.98 2.32 1apfA8 TYR 25 HD2 0.05 0.15 -0.40 -0.04 7.15 6.91 1apfA8 TYR 25 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 1apfA8 PRO 26 HA 0.27 0.13 0.34 -0.51 4.44 4.67 1apfA8 PRO 26 HB2 0.03 0.04 0.04 -0.04 2.28 2.34 1apfA8 PRO 26 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 1apfA8 PRO 26 HG2 -0.14 0.02 0.02 -0.04 2.03 1.89 1apfA8 PRO 26 HG3 -0.10 0.06 0.07 -0.04 2.03 2.01 1apfA8 PRO 26 HD2 -0.47 0.07 0.23 -0.04 3.68 3.47 1apfA8 PRO 26 HD3 -0.00 0.26 0.22 -0.04 3.65 4.09 1apfA8 SER 27 H -0.04 0.08 -0.43 -0.55 8.46 7.52 1apfA8 SER 27 HA -0.09 0.14 0.56 -0.75 4.49 4.35 1apfA8 SER 27 HB2 -0.06 0.04 -0.01 -0.04 3.95 3.88 1apfA8 SER 27 HB3 -0.08 -0.01 0.00 -0.04 3.93 3.81 1apfA8 GLY 28 H -0.18 0.40 -0.61 -0.55 8.43 7.49 1apfA8 GLY 28 HA2 -2.36 0.02 0.26 -0.51 4.01 1.42 1apfA8 GLY 28 HA3 -0.79 0.09 0.75 -0.51 4.01 3.55 1apfA8 CYS 29 H -0.31 0.16 0.05 -0.55 8.50 7.86 1apfA8 CYS 29 HA -0.29 0.14 0.64 -0.75 4.58 4.32 1apfA8 CYS 29 HB2 -0.09 0.15 -0.15 -0.04 2.97 2.84 1apfA8 CYS 29 HB3 -0.14 0.02 0.02 -0.04 2.97 2.83 1apfA8 PRO 30 HA -0.35 0.11 0.46 -0.51 4.44 4.16 1apfA8 PRO 30 HB2 -0.97 0.04 0.02 -0.04 2.28 1.33 1apfA8 PRO 30 HB3 -2.41 0.02 0.00 -0.04 2.02 -0.40 1apfA8 PRO 30 HG2 -1.76 0.05 -0.22 -0.04 2.03 0.07 1apfA8 PRO 30 HG3 -4.20 0.08 -0.05 -0.04 2.03 -2.19 1apfA8 PRO 30 HD2 -1.92 0.04 0.10 -0.04 3.68 1.86 1apfA8 PRO 30 HD3 -1.58 0.13 0.08 -0.04 3.65 2.24 1apfA8 SER 31 H -0.15 0.11 0.09 -0.55 8.46 7.96 1apfA8 SER 31 HA 0.00 0.03 0.38 -0.75 4.49 4.14 1apfA8 SER 31 HB2 0.01 0.04 0.06 -0.04 3.95 4.02 1apfA8 SER 31 HB3 0.02 0.01 0.14 -0.04 3.93 4.06 1apfA8 GLY 32 H 0.03 0.18 0.30 -0.55 8.43 8.39 1apfA8 GLY 32 HA2 -0.07 -0.02 0.33 -0.51 4.01 3.74 1apfA8 GLY 32 HA3 -0.07 0.16 0.81 -0.51 4.01 4.40 1apfA8 TRP 33 H 0.18 0.52 0.15 -0.55 7.97 8.27 1apfA8 TRP 33 HA -0.06 0.26 1.06 -0.75 4.62 5.12 1apfA8 TRP 33 HB2 -0.40 0.02 -0.02 -0.04 3.23 2.79 1apfA8 TRP 33 HB3 -0.18 -0.18 0.11 -0.04 3.23 2.94 1apfA8 TRP 33 HD1 -0.40 0.06 -0.75 -0.04 7.22 6.08 1apfA8 TRP 33 HE1 -0.13 0.03 -0.20 -0.04 10.20 9.86 1apfA8 TRP 33 HE3 0.15 -0.12 -0.36 -0.04 7.59 7.21 1apfA8 TRP 33 HZ2 0.38 0.02 -0.12 -0.04 7.44 7.68 1apfA8 TRP 33 HZ3 0.34 -0.07 -0.20 -0.04 7.13 7.16 1apfA8 TRP 33 HH2 0.30 0.05 -0.14 -0.04 7.19 7.37 1apfA8 HIS 34 H 0.21 0.35 0.24 -0.55 8.41 8.66 1apfA8 HIS 34 HA 0.01 0.16 0.70 -0.75 4.63 4.74 1apfA8 HIS 34 HB2 -0.02 0.04 -0.33 -0.04 3.26 2.91 1apfA8 HIS 34 HB3 -0.01 0.03 0.03 -0.04 3.20 3.21 1apfA8 HIS 34 HD2 -0.01 0.03 0.08 -0.04 6.97 7.03 1apfA8 HIS 34 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.68 1apfA8 ASN 35 H 0.09 0.02 0.07 -0.55 8.53 8.16 1apfA8 ASN 35 HA 0.09 0.00 0.41 -0.75 4.76 4.51 1apfA8 ASN 35 HB2 -0.13 -0.02 -0.12 -0.04 2.88 2.57 1apfA8 ASN 35 HB3 -0.15 0.22 -0.02 -0.04 2.79 2.80 1apfA8 ASN 35 HD21 0.08 -0.03 -0.06 -0.04 7.03 6.97 1apfA8 ASN 35 HD22 0.11 0.42 -0.22 -0.04 7.74 8.02 1apfA8 CYS 36 H 0.10 0.54 0.43 -0.55 8.50 9.02 1apfA8 CYS 36 HA 0.06 0.21 0.78 -0.75 4.58 4.87 1apfA8 CYS 36 HB2 0.11 0.02 -0.26 -0.04 2.97 2.80 1apfA8 CYS 36 HB3 0.17 -0.17 -0.59 -0.04 2.97 2.34 1apfA8 LYS 37 H 0.07 0.75 0.35 -0.55 8.42 9.03 1apfA8 LYS 37 HA -0.16 0.00 1.05 -0.75 4.32 4.46 1apfA8 LYS 37 HB2 0.02 0.00 0.10 -0.04 1.87 1.95 1apfA8 LYS 37 HB3 0.04 0.25 0.27 -0.04 1.79 2.32 1apfA8 LYS 37 HG2 -0.04 -0.26 -0.22 -0.04 1.46 0.90 1apfA8 LYS 37 HG3 -0.10 -0.02 0.00 -0.04 1.46 1.30 1apfA8 LYS 37 HD2 0.06 0.05 -0.25 -0.04 1.69 1.51 1apfA8 LYS 37 HD3 0.13 0.04 -0.18 -0.04 1.68 1.63 1apfA8 LYS 37 HE2 0.07 -0.06 -0.30 -0.04 2.99 2.67 1apfA8 LYS 37 HE3 0.05 0.27 -0.14 -0.04 2.99 3.13 1apfA8 ALA 38 H -0.41 0.21 0.04 -0.55 8.40 7.69 1apfA8 ALA 38 HA 0.05 0.15 0.62 -0.75 4.34 4.41 1apfA8 ALA 38 HB3 -0.02 0.03 0.11 -0.04 1.41 1.48 1apfA8 HIS 39 H -0.09 0.17 -1.13 -0.55 8.41 6.82 1apfA8 HIS 39 HA 0.07 0.20 0.71 -0.75 4.63 4.85 1apfA8 HIS 39 HB2 0.04 -0.01 -0.06 -0.04 3.26 3.19 1apfA8 HIS 39 HB3 0.03 0.03 0.09 -0.04 3.20 3.30 1apfA8 HIS 39 HD2 0.03 0.03 -0.07 -0.04 6.97 6.91 1apfA8 HIS 39 HE1 0.04 0.05 -0.09 -0.04 7.75 7.71 1apfA8 GLY 40 H 0.18 0.19 -0.01 -0.55 8.43 8.24 1apfA8 GLY 40 HA2 -0.15 0.12 0.25 -0.51 4.01 3.72 1apfA8 GLY 40 HA3 -0.07 0.07 0.76 -0.51 4.01 4.26 1apfA8 PRO 41 HA -0.08 0.18 0.34 -0.51 4.44 4.36 1apfA8 PRO 41 HB2 -0.08 -0.18 0.14 -0.04 2.28 2.12 1apfA8 PRO 41 HB3 -0.03 0.09 0.09 -0.04 2.02 2.13 1apfA8 PRO 41 HG2 -0.08 0.12 -0.31 -0.04 2.03 1.71 1apfA8 PRO 41 HG3 -0.02 0.08 -0.01 -0.04 2.03 2.04 1apfA8 PRO 41 HD2 0.03 0.16 0.39 -0.04 3.68 4.22 1apfA8 PRO 41 HD3 0.02 0.07 0.21 -0.04 3.65 3.91 1apfA8 ASN 42 H -0.15 0.20 0.14 -0.55 8.53 8.18 1apfA8 ASN 42 HA -0.44 0.20 0.69 -0.75 4.76 4.46 1apfA8 ASN 42 HB2 -0.18 0.01 0.08 -0.04 2.88 2.75 1apfA8 ASN 42 HB3 -0.15 0.02 0.03 -0.04 2.79 2.65 1apfA8 ASN 42 HD21 -0.22 -0.01 0.12 -0.04 7.03 6.88 1apfA8 ASN 42 HD22 -0.17 0.02 0.05 -0.04 7.74 7.60 1apfA8 ILE 43 H -0.16 -0.05 -0.24 -0.55 8.25 7.26 1apfA8 ILE 43 HA -0.19 0.23 0.69 -0.75 4.18 4.15 1apfA8 ILE 43 HB -0.06 0.03 0.07 -0.04 1.89 1.90 1apfA8 ILE 43 HG12 -0.04 0.04 0.02 -0.04 1.49 1.47 1apfA8 ILE 43 HG13 -0.08 0.04 -0.08 -0.04 1.21 1.05 1apfA8 ILE 43 HG23 -0.00 0.01 0.09 -0.04 0.93 0.99 1apfA8 ILE 43 HD13 -0.07 -0.07 0.04 -0.04 0.88 0.73 1apfA8 GLY 44 H -0.34 0.06 -1.54 -0.55 8.43 6.06 1apfA8 GLY 44 HA2 -0.26 0.12 0.26 -0.51 4.01 3.62 1apfA8 GLY 44 HA3 -0.07 0.02 0.32 -0.51 4.01 3.77 1apfA8 TRP 45 H 0.06 0.33 0.22 -0.55 7.97 8.03 1apfA8 TRP 45 HA 0.02 0.09 0.07 -0.75 4.62 4.05 1apfA8 TRP 45 HB2 0.10 -0.08 -0.09 -0.04 3.23 3.12 1apfA8 TRP 45 HB3 0.04 0.02 0.00 -0.04 3.23 3.26 1apfA8 TRP 45 HD1 0.11 0.05 0.20 -0.04 7.22 7.54 1apfA8 TRP 45 HE1 0.03 0.30 0.15 -0.04 10.20 10.65 1apfA8 TRP 45 HE3 0.01 -0.01 0.04 -0.04 7.59 7.59 1apfA8 TRP 45 HZ2 -0.00 0.05 0.00 -0.04 7.44 7.46 1apfA8 TRP 45 HZ3 0.01 -0.02 -0.04 -0.04 7.13 7.04 1apfA8 TRP 45 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 1apfA8 CYS 46 H 0.18 0.56 0.41 -0.55 8.50 9.11 1apfA8 CYS 46 HA 0.19 0.17 0.69 -0.75 4.58 4.87 1apfA8 CYS 46 HB2 0.10 -0.10 0.25 -0.04 2.97 3.18 1apfA8 CYS 46 HB3 0.11 0.02 -0.11 -0.04 2.97 2.95 1apfA8 CYS 47 H 0.35 0.84 0.27 -0.55 8.50 9.40 1apfA8 CYS 47 HA 0.23 -0.12 0.70 -0.75 4.58 4.63 1apfA8 CYS 47 HB2 0.49 0.23 0.01 -0.04 2.97 3.67 1apfA8 CYS 47 HB3 0.41 -0.15 0.17 -0.04 2.97 3.36 1apfA8 LYS 48 H 0.41 0.08 0.14 -0.55 8.42 8.50 1apfA8 LYS 48 HA 0.47 0.07 0.71 -0.75 4.32 4.81 1apfA8 LYS 48 HB2 0.07 0.16 0.28 -0.04 1.87 2.34 1apfA8 LYS 48 HB3 0.16 -0.03 -0.29 -0.04 1.79 1.59 1apfA8 LYS 48 HG2 -0.01 0.16 -0.30 -0.04 1.46 1.26 1apfA8 LYS 48 HG3 0.05 0.09 -0.09 -0.04 1.46 1.47 1apfA8 LYS 48 HD2 0.15 -0.14 -0.45 -0.04 1.69 1.21 1apfA8 LYS 48 HD3 0.14 -0.37 -0.10 -0.04 1.68 1.31 1apfA8 LYS 48 HE2 0.09 -0.01 -0.07 -0.04 2.99 2.97 1apfA8 LYS 48 HE3 0.16 0.21 -0.16 -0.04 2.99 3.16 1apfA8 LYS 49 H -0.30 0.19 0.09 -0.55 8.42 7.85 1apfA8 LYS 49 HA -1.07 0.29 0.53 -0.75 4.32 3.31 1apfA8 LYS 49 HB2 -0.40 0.00 0.11 -0.04 1.87 1.54 1apfA8 LYS 49 HB3 -0.47 0.06 0.09 -0.04 1.79 1.43 1apfA8 LYS 49 HG2 -1.86 0.07 -0.10 -0.04 1.46 -0.47 1apfA8 LYS 49 HG3 -1.42 -0.07 -0.07 -0.04 1.46 -0.14 1apfA8 LYS 49 HD2 -0.24 -0.00 -0.01 -0.04 1.69 1.40 1apfA8 LYS 49 HD3 -0.31 0.01 -0.00 -0.04 1.68 1.34 1apfA8 LYS 49 HE2 0.03 0.02 -0.07 -0.04 2.99 2.92 1apfA8 LYS 49 HE3 0.17 0.01 -0.07 -0.04 2.99 3.06