============================================================================= 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 41.441 -1.382 2.725 -99.200 -91.000 TRP6 23 1.020 43.488 -1.509 3.802 -99.200 -91.000 PHE 24 1.000 47.201 3.630 -0.781 -99.200 -91.000 TYR 25 0.840 46.671 -5.385 1.380 -99.200 -91.000 TRP 33 1.040 39.589 -4.397 5.225 -99.200 -91.000 TRP6 33 1.020 38.815 -2.228 5.438 -99.200 -91.000 HIS 34 0.900 32.613 -9.837 0.616 -99.200 -91.000 HIS 39 0.900 31.888 -0.802 -10.573 -99.200 -91.000 TRP 45 1.040 41.817 -2.500 -4.838 -99.200 -91.000 TRP6 45 1.020 41.027 -3.123 -6.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA7 GLY 1 HA2 -0.15 -0.06 0.13 -0.51 4.01 3.42 1apfA7 GLY 1 HA3 -0.24 -0.02 0.16 -0.51 4.01 3.41 1apfA7 VAL 2 H -0.13 0.07 0.12 -0.55 8.24 7.74 1apfA7 VAL 2 HA -0.02 0.24 0.86 -0.75 4.13 4.46 1apfA7 VAL 2 HB -0.04 -0.09 0.10 -0.04 2.12 2.05 1apfA7 VAL 2 HG13 -0.01 0.04 -0.05 -0.04 0.97 0.91 1apfA7 VAL 2 HG23 -0.05 -0.01 -0.03 -0.04 0.95 0.82 1apfA7 PRO 3 HA 0.06 0.12 0.93 -0.51 4.44 5.04 1apfA7 PRO 3 HB2 0.05 0.03 0.03 -0.04 2.28 2.35 1apfA7 PRO 3 HB3 0.07 0.05 0.21 -0.04 2.02 2.31 1apfA7 PRO 3 HG2 0.02 0.09 0.32 -0.04 2.03 2.42 1apfA7 PRO 3 HG3 0.03 -0.05 0.23 -0.04 2.03 2.20 1apfA7 PRO 3 HD2 0.01 0.00 0.36 -0.04 3.68 4.01 1apfA7 PRO 3 HD3 0.02 0.25 0.22 -0.04 3.65 4.10 1apfA7 CYS 4 H 0.06 0.06 -0.08 -0.55 8.50 7.99 1apfA7 CYS 4 HA 0.03 0.23 0.76 -0.75 4.58 4.85 1apfA7 CYS 4 HB2 0.02 0.01 0.07 -0.04 2.97 3.03 1apfA7 CYS 4 HB3 0.03 0.01 -0.09 -0.04 2.97 2.88 1apfA7 LEU 5 H 0.03 0.16 0.02 -0.55 8.37 8.04 1apfA7 LEU 5 HA 0.04 0.35 0.93 -0.75 4.35 4.92 1apfA7 LEU 5 HB2 0.03 -0.04 -0.02 -0.04 1.64 1.57 1apfA7 LEU 5 HB3 0.03 -0.06 0.19 -0.04 1.64 1.76 1apfA7 LEU 5 HG 0.03 0.20 -0.02 -0.04 1.64 1.81 1apfA7 LEU 5 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 1apfA7 LEU 5 HD23 0.03 -0.03 -0.16 -0.04 0.89 0.70 1apfA7 CYS 6 H 0.05 0.17 -0.09 -0.55 8.50 8.08 1apfA7 CYS 6 HA 0.06 0.14 0.42 -0.75 4.58 4.45 1apfA7 CYS 6 HB2 0.06 0.03 -0.19 -0.04 2.97 2.83 1apfA7 CYS 6 HB3 0.06 -0.06 -0.49 -0.04 2.97 2.44 1apfA7 ASP 7 H 0.05 0.18 0.10 -0.55 8.40 8.18 1apfA7 ASP 7 HA 0.07 0.17 0.55 -0.75 4.63 4.68 1apfA7 ASP 7 HB2 0.11 -0.02 0.19 -0.04 2.71 2.94 1apfA7 ASP 7 HB3 0.03 0.03 0.32 -0.04 2.70 3.04 1apfA7 SER 8 H 0.04 0.31 0.13 -0.55 8.46 8.39 1apfA7 SER 8 HA 0.04 0.14 0.60 -0.75 4.49 4.52 1apfA7 SER 8 HB2 0.04 0.05 0.15 -0.04 3.95 4.15 1apfA7 SER 8 HB3 0.04 -0.02 0.09 -0.04 3.93 4.00 1apfA7 ASP 9 H 0.05 0.08 -1.32 -0.55 8.40 6.66 1apfA7 ASP 9 HA 0.05 0.10 0.34 -0.75 4.63 4.36 1apfA7 ASP 9 HB2 0.05 -0.20 -0.07 -0.04 2.71 2.45 1apfA7 ASP 9 HB3 0.04 0.34 -0.20 -0.04 2.70 2.84 1apfA7 GLY 10 H 0.03 0.12 -0.43 -0.55 8.43 7.62 1apfA7 GLY 10 HA2 0.03 0.02 0.27 -0.51 4.01 3.82 1apfA7 GLY 10 HA3 0.02 0.17 0.71 -0.51 4.01 4.40 1apfA7 PRO 11 HA 0.02 0.14 0.42 -0.51 4.44 4.52 1apfA7 PRO 11 HB2 0.02 0.00 0.21 -0.04 2.28 2.47 1apfA7 PRO 11 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 1apfA7 PRO 11 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 1apfA7 PRO 11 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 1apfA7 PRO 11 HD2 0.02 0.08 0.11 -0.04 3.68 3.85 1apfA7 PRO 11 HD3 0.03 0.18 0.20 -0.04 3.65 4.01 1apfA7 ARG 12 H 0.02 0.71 -0.49 -0.55 8.46 8.15 1apfA7 ARG 12 HA 0.01 0.17 0.74 -0.75 4.34 4.51 1apfA7 ARG 12 HB2 0.01 0.09 -0.02 -0.04 1.90 1.94 1apfA7 ARG 12 HB3 0.01 -0.00 -0.03 -0.04 1.80 1.74 1apfA7 ARG 12 HG2 0.01 0.03 -0.04 -0.04 1.67 1.63 1apfA7 ARG 12 HG3 0.01 -0.05 -0.22 -0.04 1.67 1.36 1apfA7 ARG 12 HD2 0.01 0.02 -0.05 -0.04 3.22 3.17 1apfA7 ARG 12 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 1apfA7 PRO 13 HA 0.01 0.09 0.45 -0.51 4.44 4.48 1apfA7 PRO 13 HB2 0.01 0.01 0.21 -0.04 2.28 2.47 1apfA7 PRO 13 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1apfA7 PRO 13 HG2 0.01 0.03 0.01 -0.04 2.03 2.04 1apfA7 PRO 13 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 1apfA7 PRO 13 HD2 0.01 0.09 0.15 -0.04 3.68 3.89 1apfA7 PRO 13 HD3 0.01 0.15 0.16 -0.04 3.65 3.93 1apfA7 ARG 14 H 0.01 0.72 -0.48 -0.55 8.46 8.16 1apfA7 ARG 14 HA 0.01 -0.01 0.47 -0.75 4.34 4.06 1apfA7 ARG 14 HB2 0.01 0.01 -0.05 -0.04 1.90 1.83 1apfA7 ARG 14 HB3 0.01 0.14 -0.01 -0.04 1.80 1.90 1apfA7 ARG 14 HG2 0.01 -0.01 -0.36 -0.04 1.67 1.27 1apfA7 ARG 14 HG3 0.01 0.01 -0.08 -0.04 1.67 1.57 1apfA7 ARG 14 HD2 0.01 0.00 -0.07 -0.04 3.22 3.12 1apfA7 ARG 14 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 1apfA7 GLY 15 H 0.01 0.17 0.06 -0.55 8.43 8.12 1apfA7 GLY 15 HA2 0.02 0.04 0.37 -0.51 4.01 3.92 1apfA7 GLY 15 HA3 0.02 0.20 0.43 -0.51 4.01 4.15 1apfA7 ASN 16 H 0.02 0.49 -1.06 -0.55 8.53 7.44 1apfA7 ASN 16 HA 0.02 0.20 0.33 -0.75 4.76 4.57 1apfA7 ASN 16 HB2 0.02 0.23 0.09 -0.04 2.88 3.18 1apfA7 ASN 16 HB3 0.02 -0.10 -0.10 -0.04 2.79 2.56 1apfA7 ASN 16 HD21 0.02 -0.04 -0.13 -0.04 7.03 6.84 1apfA7 ASN 16 HD22 0.02 -0.02 -0.11 -0.04 7.74 7.59 1apfA7 THR 17 H 0.02 0.14 -0.03 -0.55 8.28 7.87 1apfA7 THR 17 HA 0.03 0.38 0.91 -0.75 4.39 4.95 1apfA7 THR 17 HB 0.02 0.07 0.09 -0.04 4.32 4.46 1apfA7 THR 17 HG23 0.02 -0.03 -0.22 -0.04 1.22 0.94 1apfA7 LEU 18 H 0.03 0.48 0.08 -0.55 8.37 8.41 1apfA7 LEU 18 HA 0.04 0.19 0.81 -0.75 4.35 4.63 1apfA7 LEU 18 HB2 0.02 -0.02 0.04 -0.04 1.64 1.64 1apfA7 LEU 18 HB3 0.03 -0.05 0.18 -0.04 1.64 1.76 1apfA7 LEU 18 HG 0.02 -0.07 0.07 -0.04 1.64 1.62 1apfA7 LEU 18 HD13 0.03 0.00 0.13 -0.04 0.93 1.06 1apfA7 LEU 18 HD23 0.02 0.07 0.04 -0.04 0.89 0.98 1apfA7 SER 19 H 0.05 0.17 -0.08 -0.55 8.46 8.05 1apfA7 SER 19 HA 0.04 0.15 0.56 -0.75 4.49 4.49 1apfA7 SER 19 HB2 0.06 -0.11 -0.01 -0.04 3.95 3.85 1apfA7 SER 19 HB3 0.05 0.05 0.14 -0.04 3.93 4.12 1apfA7 GLY 20 H 0.10 0.23 -0.40 -0.55 8.43 7.81 1apfA7 GLY 20 HA2 0.21 -0.08 0.37 -0.51 4.01 4.00 1apfA7 GLY 20 HA3 0.21 0.11 0.37 -0.51 4.01 4.20 1apfA7 ILE 21 H 0.59 0.57 0.29 -0.55 8.25 9.15 1apfA7 ILE 21 HA 0.10 0.25 0.81 -0.75 4.18 4.59 1apfA7 ILE 21 HB 0.38 -0.08 -0.05 -0.04 1.89 2.10 1apfA7 ILE 21 HG12 0.35 -0.18 -0.47 -0.04 1.49 1.16 1apfA7 ILE 21 HG13 0.35 0.02 -0.17 -0.04 1.21 1.37 1apfA7 ILE 21 HG23 -0.24 0.10 -0.18 -0.04 0.93 0.57 1apfA7 ILE 21 HD13 0.09 0.07 -0.34 -0.04 0.88 0.66 1apfA7 LEU 22 H -0.06 0.70 0.27 -0.55 8.37 8.74 1apfA7 LEU 22 HA 0.06 0.05 0.08 -0.75 4.35 3.78 1apfA7 LEU 22 HB2 -0.00 0.10 -0.17 -0.04 1.64 1.53 1apfA7 LEU 22 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.53 1apfA7 LEU 22 HG -0.12 -0.04 0.17 -0.04 1.64 1.60 1apfA7 LEU 22 HD13 -0.04 0.03 -0.21 -0.04 0.93 0.67 1apfA7 LEU 22 HD23 0.01 0.02 -0.01 -0.04 0.89 0.86 1apfA7 TRP 23 H 0.20 0.11 -0.41 -0.55 7.97 7.33 1apfA7 TRP 23 HA 0.05 0.13 0.93 -0.75 4.62 4.98 1apfA7 TRP 23 HB2 0.05 0.09 0.05 -0.04 3.23 3.39 1apfA7 TRP 23 HB3 0.06 -0.03 -0.09 -0.04 3.23 3.13 1apfA7 TRP 23 HD1 -0.62 0.02 -0.17 -0.04 7.22 6.41 1apfA7 TRP 23 HE1 -4.88 -0.05 -0.16 -0.04 10.20 5.07 1apfA7 TRP 23 HE3 0.17 -0.08 -0.07 -0.04 7.59 7.57 1apfA7 TRP 23 HZ2 -0.28 0.01 -0.07 -0.04 7.44 7.06 1apfA7 TRP 23 HZ3 0.20 0.01 -0.03 -0.04 7.13 7.26 1apfA7 TRP 23 HH2 -0.04 -0.01 -0.02 -0.04 7.19 7.08 1apfA7 PHE 24 H 0.61 0.24 0.07 -0.55 8.34 8.71 1apfA7 PHE 24 HA 0.18 0.13 0.50 -0.75 4.62 4.67 1apfA7 PHE 24 HB2 0.09 0.02 0.15 -0.04 3.15 3.36 1apfA7 PHE 24 HB3 0.12 0.00 0.21 -0.04 3.06 3.35 1apfA7 PHE 24 HD2 -0.06 -0.06 -0.12 -0.04 7.28 7.00 1apfA7 PHE 24 HE2 -0.07 0.07 -0.03 -0.04 7.38 7.31 1apfA7 PHE 24 HZ -0.06 -0.03 -0.03 -0.04 7.32 7.16 1apfA7 TYR 25 H 0.64 0.41 -0.34 -0.55 8.29 8.45 1apfA7 TYR 25 HA 0.17 0.21 0.95 -0.75 4.56 5.13 1apfA7 TYR 25 HB2 0.07 0.04 -0.06 -0.04 3.06 3.07 1apfA7 TYR 25 HB3 -0.05 -0.06 -0.21 -0.04 2.98 2.62 1apfA7 TYR 25 HD2 0.13 -0.09 -0.30 -0.04 7.15 6.85 1apfA7 TYR 25 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 1apfA7 PRO 26 HA 0.24 0.13 0.56 -0.51 4.44 4.86 1apfA7 PRO 26 HB2 0.05 0.03 0.03 -0.04 2.28 2.35 1apfA7 PRO 26 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 1apfA7 PRO 26 HG2 0.01 0.02 0.05 -0.04 2.03 2.06 1apfA7 PRO 26 HG3 -0.04 0.06 0.06 -0.04 2.03 2.07 1apfA7 PRO 26 HD2 -0.21 0.10 0.25 -0.04 3.68 3.78 1apfA7 PRO 26 HD3 -0.09 0.21 0.15 -0.04 3.65 3.88 1apfA7 SER 27 H 0.10 0.14 -0.20 -0.55 8.46 7.96 1apfA7 SER 27 HA -0.06 0.15 0.61 -0.75 4.49 4.43 1apfA7 SER 27 HB2 -0.05 0.02 0.11 -0.04 3.95 3.99 1apfA7 SER 27 HB3 0.01 -0.02 0.02 -0.04 3.93 3.89 1apfA7 GLY 28 H -0.23 0.16 -0.80 -0.55 8.43 7.00 1apfA7 GLY 28 HA2 -2.71 0.02 0.21 -0.51 4.01 1.01 1apfA7 GLY 28 HA3 -0.90 0.09 0.61 -0.51 4.01 3.29 1apfA7 CYS 29 H -0.43 0.08 0.06 -0.55 8.50 7.65 1apfA7 CYS 29 HA -0.28 0.08 0.38 -0.75 4.58 4.01 1apfA7 CYS 29 HB2 -0.13 0.10 -0.14 -0.04 2.97 2.75 1apfA7 CYS 29 HB3 -0.08 0.04 -0.02 -0.04 2.97 2.87 1apfA7 PRO 30 HA -0.84 0.10 0.59 -0.51 4.44 3.78 1apfA7 PRO 30 HB2 -1.15 0.07 0.00 -0.04 2.28 1.16 1apfA7 PRO 30 HB3 -2.72 0.01 0.02 -0.04 2.02 -0.70 1apfA7 PRO 30 HG2 -1.89 0.06 -0.12 -0.04 2.03 0.03 1apfA7 PRO 30 HG3 -4.24 0.06 -0.03 -0.04 2.03 -2.23 1apfA7 PRO 30 HD2 -1.65 0.02 0.12 -0.04 3.68 2.13 1apfA7 PRO 30 HD3 -1.32 0.12 0.07 -0.04 3.65 2.48 1apfA7 SER 31 H -0.33 0.09 0.10 -0.55 8.46 7.78 1apfA7 SER 31 HA -0.07 0.02 0.38 -0.75 4.49 4.06 1apfA7 SER 31 HB2 -0.07 0.01 0.13 -0.04 3.95 3.98 1apfA7 SER 31 HB3 -0.06 0.01 0.09 -0.04 3.93 3.93 1apfA7 GLY 32 H -0.01 0.15 0.22 -0.55 8.43 8.23 1apfA7 GLY 32 HA2 -0.08 -0.03 0.35 -0.51 4.01 3.74 1apfA7 GLY 32 HA3 -0.08 0.14 0.69 -0.51 4.01 4.25 1apfA7 TRP 33 H 0.17 0.42 -0.02 -0.55 7.97 8.00 1apfA7 TRP 33 HA -0.02 0.33 1.03 -0.75 4.62 5.20 1apfA7 TRP 33 HB2 -0.33 0.13 -0.00 -0.04 3.23 2.99 1apfA7 TRP 33 HB3 -0.08 -0.24 0.08 -0.04 3.23 2.94 1apfA7 TRP 33 HD1 -0.39 0.22 -0.60 -0.04 7.22 6.41 1apfA7 TRP 33 HE1 -0.09 0.00 -0.15 -0.04 10.20 9.92 1apfA7 TRP 33 HE3 0.24 -0.17 -0.44 -0.04 7.59 7.17 1apfA7 TRP 33 HZ2 0.46 0.01 -0.11 -0.04 7.44 7.76 1apfA7 TRP 33 HZ3 0.31 -0.10 -0.14 -0.04 7.13 7.16 1apfA7 TRP 33 HH2 0.29 0.05 -0.12 -0.04 7.19 7.37 1apfA7 HIS 34 H 0.24 0.37 0.27 -0.55 8.41 8.75 1apfA7 HIS 34 HA 0.01 0.16 0.71 -0.75 4.63 4.75 1apfA7 HIS 34 HB2 -0.02 0.04 -0.30 -0.04 3.26 2.94 1apfA7 HIS 34 HB3 0.00 0.04 0.01 -0.04 3.20 3.21 1apfA7 HIS 34 HD2 0.00 0.06 0.07 -0.04 6.97 7.05 1apfA7 HIS 34 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 1apfA7 ASN 35 H 0.15 0.01 0.08 -0.55 8.53 8.22 1apfA7 ASN 35 HA 0.14 -0.03 0.44 -0.75 4.76 4.55 1apfA7 ASN 35 HB2 -0.09 -0.05 -0.11 -0.04 2.88 2.60 1apfA7 ASN 35 HB3 -0.12 0.23 0.01 -0.04 2.79 2.86 1apfA7 ASN 35 HD21 0.18 -0.03 -0.01 -0.04 7.03 7.14 1apfA7 ASN 35 HD22 0.14 0.47 -0.15 -0.04 7.74 8.17 1apfA7 CYS 36 H 0.14 0.51 0.44 -0.55 8.50 9.04 1apfA7 CYS 36 HA 0.09 0.24 0.78 -0.75 4.58 4.94 1apfA7 CYS 36 HB2 0.12 0.11 -0.24 -0.04 2.97 2.92 1apfA7 CYS 36 HB3 0.20 -0.18 -0.54 -0.04 2.97 2.40 1apfA7 LYS 37 H 0.10 0.63 0.30 -0.55 8.42 8.90 1apfA7 LYS 37 HA -0.04 0.05 0.96 -0.75 4.32 4.53 1apfA7 LYS 37 HB2 0.05 -0.17 0.01 -0.04 1.87 1.72 1apfA7 LYS 37 HB3 0.06 0.21 0.13 -0.04 1.79 2.15 1apfA7 LYS 37 HG2 0.05 0.06 -0.08 -0.04 1.46 1.45 1apfA7 LYS 37 HG3 -0.03 -0.07 0.13 -0.04 1.46 1.45 1apfA7 LYS 37 HD2 0.14 0.03 -0.02 -0.04 1.69 1.80 1apfA7 LYS 37 HD3 0.08 -0.15 -0.11 -0.04 1.68 1.45 1apfA7 LYS 37 HE2 0.06 0.20 0.04 -0.04 2.99 3.24 1apfA7 LYS 37 HE3 0.06 -0.07 -0.07 -0.04 2.99 2.86 1apfA7 ALA 38 H -0.36 0.18 0.09 -0.55 8.40 7.77 1apfA7 ALA 38 HA 0.04 0.15 0.60 -0.75 4.34 4.38 1apfA7 ALA 38 HB3 -0.18 0.02 0.11 -0.04 1.41 1.33 1apfA7 HIS 39 H -0.14 0.06 -0.99 -0.55 8.41 6.80 1apfA7 HIS 39 HA 0.05 0.16 0.81 -0.75 4.63 4.89 1apfA7 HIS 39 HB2 0.03 -0.01 0.11 -0.04 3.26 3.36 1apfA7 HIS 39 HB3 0.02 0.02 0.07 -0.04 3.20 3.26 1apfA7 HIS 39 HD2 0.03 0.02 -0.01 -0.04 6.97 6.97 1apfA7 HIS 39 HE1 0.04 0.04 -0.06 -0.04 7.75 7.72 1apfA7 GLY 40 H 0.04 0.14 -0.14 -0.55 8.43 7.92 1apfA7 GLY 40 HA2 -0.23 0.13 0.11 -0.51 4.01 3.50 1apfA7 GLY 40 HA3 -0.07 -0.01 0.36 -0.51 4.01 3.79 1apfA7 PRO 41 HA -0.10 0.11 0.35 -0.51 4.44 4.29 1apfA7 PRO 41 HB2 -0.09 -0.15 0.09 -0.04 2.28 2.08 1apfA7 PRO 41 HB3 -0.05 0.09 0.11 -0.04 2.02 2.13 1apfA7 PRO 41 HG2 -0.10 0.19 -0.16 -0.04 2.03 1.91 1apfA7 PRO 41 HG3 -0.03 0.03 -0.00 -0.04 2.03 1.99 1apfA7 PRO 41 HD2 -0.01 0.05 0.43 -0.04 3.68 4.12 1apfA7 PRO 41 HD3 0.00 0.06 0.18 -0.04 3.65 3.85 1apfA7 ASN 42 H -0.16 0.20 0.15 -0.55 8.53 8.17 1apfA7 ASN 42 HA -0.43 0.21 0.69 -0.75 4.76 4.47 1apfA7 ASN 42 HB2 -0.15 0.02 0.03 -0.04 2.88 2.73 1apfA7 ASN 42 HB3 -0.20 0.05 0.11 -0.04 2.79 2.72 1apfA7 ASN 42 HD21 -0.25 0.06 -0.05 -0.04 7.03 6.75 1apfA7 ASN 42 HD22 -0.13 0.02 -0.05 -0.04 7.74 7.54 1apfA7 ILE 43 H -0.18 -0.05 -0.21 -0.55 8.25 7.26 1apfA7 ILE 43 HA -0.26 0.23 0.65 -0.75 4.18 4.05 1apfA7 ILE 43 HB -0.06 0.04 0.05 -0.04 1.89 1.89 1apfA7 ILE 43 HG12 -0.09 0.06 -0.07 -0.04 1.49 1.35 1apfA7 ILE 43 HG13 -0.10 -0.19 0.04 -0.04 1.21 0.92 1apfA7 ILE 43 HG23 0.03 0.01 0.07 -0.04 0.93 1.00 1apfA7 ILE 43 HD13 -0.03 0.02 0.01 -0.04 0.88 0.84 1apfA7 GLY 44 H -0.38 0.06 -1.45 -0.55 8.43 6.11 1apfA7 GLY 44 HA2 -0.26 0.21 0.26 -0.51 4.01 3.72 1apfA7 GLY 44 HA3 -0.05 0.04 0.37 -0.51 4.01 3.86 1apfA7 TRP 45 H 0.16 0.53 0.26 -0.55 7.97 8.38 1apfA7 TRP 45 HA 0.04 0.17 0.28 -0.75 4.62 4.36 1apfA7 TRP 45 HB2 0.13 -0.06 -0.07 -0.04 3.23 3.20 1apfA7 TRP 45 HB3 0.06 0.02 -0.08 -0.04 3.23 3.18 1apfA7 TRP 45 HD1 0.14 0.04 0.15 -0.04 7.22 7.51 1apfA7 TRP 45 HE1 0.03 0.47 0.25 -0.04 10.20 10.91 1apfA7 TRP 45 HE3 0.00 0.06 -0.00 -0.04 7.59 7.61 1apfA7 TRP 45 HZ2 0.00 0.05 0.03 -0.04 7.44 7.48 1apfA7 TRP 45 HZ3 -0.00 -0.00 -0.01 -0.04 7.13 7.07 1apfA7 TRP 45 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 1apfA7 CYS 46 H 0.18 0.39 0.25 -0.55 8.50 8.77 1apfA7 CYS 46 HA 0.17 0.18 0.44 -0.75 4.58 4.62 1apfA7 CYS 46 HB2 0.07 0.09 0.11 -0.04 2.97 3.20 1apfA7 CYS 46 HB3 0.11 -0.05 0.22 -0.04 2.97 3.21 1apfA7 CYS 47 H 0.34 0.81 0.22 -0.55 8.50 9.33 1apfA7 CYS 47 HA 0.27 -0.13 0.73 -0.75 4.58 4.69 1apfA7 CYS 47 HB2 0.55 0.27 0.01 -0.04 2.97 3.75 1apfA7 CYS 47 HB3 0.49 -0.16 0.17 -0.04 2.97 3.44 1apfA7 LYS 48 H 0.43 0.05 0.16 -0.55 8.42 8.50 1apfA7 LYS 48 HA 0.40 0.09 0.79 -0.75 4.32 4.84 1apfA7 LYS 48 HB2 0.06 0.05 0.13 -0.04 1.87 2.07 1apfA7 LYS 48 HB3 0.17 0.08 -0.16 -0.04 1.79 1.84 1apfA7 LYS 48 HG2 0.00 0.12 -0.38 -0.04 1.46 1.15 1apfA7 LYS 48 HG3 0.06 0.10 -0.08 -0.04 1.46 1.49 1apfA7 LYS 48 HD2 0.17 -0.11 -0.44 -0.04 1.69 1.26 1apfA7 LYS 48 HD3 0.18 -0.40 -0.05 -0.04 1.68 1.36 1apfA7 LYS 48 HE2 0.22 0.19 -0.21 -0.04 2.99 3.15 1apfA7 LYS 48 HE3 0.12 -0.05 -0.12 -0.04 2.99 2.90 1apfA7 LYS 49 H -0.29 0.18 0.05 -0.55 8.42 7.81 1apfA7 LYS 49 HA -0.71 0.39 0.67 -0.75 4.32 3.92 1apfA7 LYS 49 HB2 -0.42 -0.00 0.08 -0.04 1.87 1.49 1apfA7 LYS 49 HB3 -0.48 0.05 0.08 -0.04 1.79 1.40 1apfA7 LYS 49 HG2 -2.45 0.09 -0.19 -0.04 1.46 -1.13 1apfA7 LYS 49 HG3 -1.80 -0.07 -0.12 -0.04 1.46 -0.58 1apfA7 LYS 49 HD2 -0.23 0.01 -0.07 -0.04 1.69 1.36 1apfA7 LYS 49 HD3 -0.30 -0.01 -0.03 -0.04 1.68 1.31 1apfA7 LYS 49 HE2 -0.31 -0.00 0.01 -0.04 2.99 2.64 1apfA7 LYS 49 HE3 -0.39 0.04 -0.04 -0.04 2.99 2.55