============================================================================= 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 41.255 -1.348 3.176 -99.200 -91.000 TRP6 23 1.020 43.282 -1.804 4.187 -99.200 -91.000 PHE 24 1.000 47.420 3.469 0.486 -99.200 -91.000 TYR 25 0.840 46.342 -5.781 1.468 -99.200 -91.000 TRP 33 1.040 39.372 -4.674 5.487 -99.200 -91.000 TRP6 33 1.020 38.651 -2.498 5.805 -99.200 -91.000 HIS 34 0.900 33.880 -10.105 -0.701 -99.200 -91.000 HIS 39 0.900 31.491 0.707 -9.461 -99.200 -91.000 TRP 45 1.040 41.931 -2.394 -5.084 -99.200 -91.000 TRP6 45 1.020 41.279 -2.980 -7.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA13 GLY 1 HA2 -0.41 -0.07 0.15 -0.51 4.01 3.17 1apfA13 GLY 1 HA3 -0.55 0.08 0.14 -0.51 4.01 3.17 1apfA13 VAL 2 H -0.21 0.08 0.10 -0.55 8.24 7.66 1apfA13 VAL 2 HA -0.07 0.22 0.85 -0.75 4.13 4.38 1apfA13 VAL 2 HB -0.06 -0.06 0.08 -0.04 2.12 2.04 1apfA13 VAL 2 HG13 -0.03 0.06 0.04 -0.04 0.97 1.00 1apfA13 VAL 2 HG23 -0.08 -0.01 -0.03 -0.04 0.95 0.79 1apfA13 PRO 3 HA 0.03 0.07 0.78 -0.51 4.44 4.82 1apfA13 PRO 3 HB2 0.03 -0.03 0.07 -0.04 2.28 2.31 1apfA13 PRO 3 HB3 0.04 0.06 0.16 -0.04 2.02 2.23 1apfA13 PRO 3 HG2 0.01 -0.02 0.11 -0.04 2.03 2.09 1apfA13 PRO 3 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1apfA13 PRO 3 HD2 -0.02 0.05 0.30 -0.04 3.68 3.97 1apfA13 PRO 3 HD3 -0.01 0.21 0.21 -0.04 3.65 4.02 1apfA13 CYS 4 H 0.06 0.33 0.15 -0.55 8.50 8.49 1apfA13 CYS 4 HA 0.03 0.12 0.66 -0.75 4.58 4.63 1apfA13 CYS 4 HB2 0.04 0.08 0.00 -0.04 2.97 3.05 1apfA13 CYS 4 HB3 0.02 0.06 -0.04 -0.04 2.97 2.97 1apfA13 LEU 5 H 0.04 0.12 0.14 -0.55 8.37 8.11 1apfA13 LEU 5 HA 0.05 0.05 0.58 -0.75 4.35 4.27 1apfA13 LEU 5 HB2 0.03 -0.01 0.11 -0.04 1.64 1.73 1apfA13 LEU 5 HB3 0.04 -0.01 0.10 -0.04 1.64 1.73 1apfA13 LEU 5 HG 0.04 -0.00 0.12 -0.04 1.64 1.76 1apfA13 LEU 5 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 1apfA13 LEU 5 HD23 0.06 0.02 -0.15 -0.04 0.89 0.78 1apfA13 CYS 6 H 0.05 0.16 0.10 -0.55 8.50 8.26 1apfA13 CYS 6 HA 0.07 0.18 0.70 -0.75 4.58 4.77 1apfA13 CYS 6 HB2 0.04 0.04 -0.01 -0.04 2.97 3.00 1apfA13 CYS 6 HB3 0.03 -0.09 -0.51 -0.04 2.97 2.36 1apfA13 ASP 7 H -0.01 0.46 0.30 -0.55 8.40 8.60 1apfA13 ASP 7 HA 0.09 0.22 0.86 -0.75 4.63 5.05 1apfA13 ASP 7 HB2 -0.32 -0.08 0.11 -0.04 2.71 2.38 1apfA13 ASP 7 HB3 -0.11 -0.05 0.27 -0.04 2.70 2.77 1apfA13 SER 8 H -0.00 0.49 0.29 -0.55 8.46 8.69 1apfA13 SER 8 HA 0.03 0.19 0.55 -0.75 4.49 4.50 1apfA13 SER 8 HB2 0.03 0.06 0.06 -0.04 3.95 4.06 1apfA13 SER 8 HB3 0.03 0.01 0.13 -0.04 3.93 4.06 1apfA13 ASP 9 H 0.03 -0.03 -0.79 -0.55 8.40 7.06 1apfA13 ASP 9 HA 0.05 0.15 0.31 -0.75 4.63 4.38 1apfA13 ASP 9 HB2 0.05 0.03 -0.04 -0.04 2.71 2.72 1apfA13 ASP 9 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.64 1apfA13 GLY 10 H 0.03 0.58 0.28 -0.55 8.43 8.77 1apfA13 GLY 10 HA2 0.02 -0.03 0.24 -0.51 4.01 3.73 1apfA13 GLY 10 HA3 0.02 0.29 0.80 -0.51 4.01 4.61 1apfA13 PRO 11 HA 0.01 0.11 0.46 -0.51 4.44 4.52 1apfA13 PRO 11 HB2 0.01 -0.01 0.22 -0.04 2.28 2.46 1apfA13 PRO 11 HB3 0.01 0.03 0.15 -0.04 2.02 2.17 1apfA13 PRO 11 HG2 0.00 0.03 -0.05 -0.04 2.03 1.97 1apfA13 PRO 11 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 1apfA13 PRO 11 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 1apfA13 PRO 11 HD3 0.02 0.18 0.24 -0.04 3.65 4.05 1apfA13 ARG 12 H 0.01 0.51 -0.85 -0.55 8.46 7.57 1apfA13 ARG 12 HA 0.01 0.10 0.64 -0.75 4.34 4.33 1apfA13 ARG 12 HB2 0.01 -0.05 -0.13 -0.04 1.90 1.68 1apfA13 ARG 12 HB3 0.01 0.04 0.02 -0.04 1.80 1.82 1apfA13 ARG 12 HG2 0.00 0.05 0.02 -0.04 1.67 1.70 1apfA13 ARG 12 HG3 0.00 -0.07 -0.58 -0.04 1.67 0.98 1apfA13 ARG 12 HD2 0.00 -0.02 -0.11 -0.04 3.22 3.06 1apfA13 ARG 12 HD3 0.00 0.00 -0.05 -0.04 3.22 3.13 1apfA13 PRO 13 HA 0.01 0.15 0.61 -0.51 4.44 4.70 1apfA13 PRO 13 HB2 0.01 -0.07 0.16 -0.04 2.28 2.33 1apfA13 PRO 13 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 1apfA13 PRO 13 HG2 0.01 0.09 -0.07 -0.04 2.03 2.01 1apfA13 PRO 13 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 1apfA13 PRO 13 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 1apfA13 PRO 13 HD3 0.01 0.13 0.11 -0.04 3.65 3.85 1apfA13 ARG 14 H 0.01 0.09 0.11 -0.55 8.46 8.11 1apfA13 ARG 14 HA 0.01 -0.03 0.36 -0.75 4.34 3.92 1apfA13 ARG 14 HB2 0.01 0.04 0.01 -0.04 1.90 1.91 1apfA13 ARG 14 HB3 0.01 0.01 0.13 -0.04 1.80 1.91 1apfA13 ARG 14 HG2 0.01 -0.08 0.02 -0.04 1.67 1.58 1apfA13 ARG 14 HG3 0.01 0.06 0.02 -0.04 1.67 1.71 1apfA13 ARG 14 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1apfA13 ARG 14 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 1apfA13 GLY 15 H 0.01 0.12 0.04 -0.55 8.43 8.06 1apfA13 GLY 15 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 1apfA13 GLY 15 HA3 0.01 0.21 0.79 -0.51 4.01 4.51 1apfA13 ASN 16 H 0.01 0.30 -0.22 -0.55 8.53 8.07 1apfA13 ASN 16 HA 0.01 0.02 0.32 -0.75 4.76 4.36 1apfA13 ASN 16 HB2 0.02 -0.14 0.13 -0.04 2.88 2.85 1apfA13 ASN 16 HB3 0.01 0.12 -0.16 -0.04 2.79 2.72 1apfA13 ASN 16 HD21 0.02 0.35 0.20 -0.04 7.03 7.56 1apfA13 ASN 16 HD22 0.02 -0.19 0.06 -0.04 7.74 7.59 1apfA13 THR 17 H 0.02 0.63 0.55 -0.55 8.28 8.93 1apfA13 THR 17 HA 0.03 0.19 0.66 -0.75 4.39 4.51 1apfA13 THR 17 HB 0.02 -0.09 0.03 -0.04 4.32 4.23 1apfA13 THR 17 HG23 0.02 -0.03 -0.27 -0.04 1.22 0.90 1apfA13 LEU 18 H 0.03 0.10 0.05 -0.55 8.37 8.01 1apfA13 LEU 18 HA 0.04 0.03 0.32 -0.75 4.35 3.99 1apfA13 LEU 18 HB2 0.02 -0.04 -0.02 -0.04 1.64 1.56 1apfA13 LEU 18 HB3 0.02 0.18 -0.07 -0.04 1.64 1.73 1apfA13 LEU 18 HG 0.03 0.01 0.17 -0.04 1.64 1.80 1apfA13 LEU 18 HD13 0.04 -0.00 0.03 -0.04 0.93 0.96 1apfA13 LEU 18 HD23 0.02 -0.00 0.03 -0.04 0.89 0.89 1apfA13 SER 19 H 0.05 0.09 -0.24 -0.55 8.46 7.81 1apfA13 SER 19 HA 0.03 0.20 0.74 -0.75 4.49 4.71 1apfA13 SER 19 HB2 0.03 0.12 -0.43 -0.04 3.95 3.62 1apfA13 SER 19 HB3 0.04 -0.15 -0.09 -0.04 3.93 3.69 1apfA13 GLY 20 H 0.08 0.19 -0.27 -0.55 8.43 7.90 1apfA13 GLY 20 HA2 0.21 -0.12 0.51 -0.51 4.01 4.09 1apfA13 GLY 20 HA3 0.17 0.07 0.33 -0.51 4.01 4.07 1apfA13 ILE 21 H 0.54 0.41 0.22 -0.55 8.25 8.87 1apfA13 ILE 21 HA 0.10 0.08 0.78 -0.75 4.18 4.39 1apfA13 ILE 21 HB 0.40 -0.05 -0.08 -0.04 1.89 2.11 1apfA13 ILE 21 HG12 0.39 -0.16 -0.22 -0.04 1.49 1.46 1apfA13 ILE 21 HG13 0.43 0.03 -0.11 -0.04 1.21 1.53 1apfA13 ILE 21 HG23 -0.23 0.11 -0.26 -0.04 0.93 0.51 1apfA13 ILE 21 HD13 0.09 0.05 -0.13 -0.04 0.88 0.85 1apfA13 LEU 22 H -0.07 0.67 0.15 -0.55 8.37 8.57 1apfA13 LEU 22 HA 0.08 -0.03 0.49 -0.75 4.35 4.13 1apfA13 LEU 22 HB2 0.02 -0.01 -0.10 -0.04 1.64 1.51 1apfA13 LEU 22 HB3 -0.01 0.02 0.03 -0.04 1.64 1.64 1apfA13 LEU 22 HG -0.20 -0.02 0.17 -0.04 1.64 1.55 1apfA13 LEU 22 HD13 -0.17 0.01 -0.31 -0.04 0.93 0.42 1apfA13 LEU 22 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.82 1apfA13 TRP 23 H 0.22 0.53 0.23 -0.55 7.97 8.40 1apfA13 TRP 23 HA -0.10 0.13 0.98 -0.75 4.62 4.88 1apfA13 TRP 23 HB2 -0.02 0.11 0.09 -0.04 3.23 3.37 1apfA13 TRP 23 HB3 -0.05 -0.03 0.02 -0.04 3.23 3.14 1apfA13 TRP 23 HD1 -0.50 0.02 -0.22 -0.04 7.22 6.47 1apfA13 TRP 23 HE1 -4.14 -0.04 -0.16 -0.04 10.20 5.82 1apfA13 TRP 23 HE3 -0.21 -0.09 0.01 -0.04 7.59 7.26 1apfA13 TRP 23 HZ2 -0.58 0.01 -0.06 -0.04 7.44 6.76 1apfA13 TRP 23 HZ3 -0.24 0.01 -0.03 -0.04 7.13 6.82 1apfA13 TRP 23 HH2 -0.27 -0.00 -0.02 -0.04 7.19 6.86 1apfA13 PHE 24 H 0.35 0.21 0.12 -0.55 8.34 8.47 1apfA13 PHE 24 HA 0.17 0.15 0.55 -0.75 4.62 4.74 1apfA13 PHE 24 HB2 0.02 0.01 0.14 -0.04 3.15 3.28 1apfA13 PHE 24 HB3 0.19 0.00 0.21 -0.04 3.06 3.42 1apfA13 PHE 24 HD2 -0.02 -0.04 -0.15 -0.04 7.28 7.02 1apfA13 PHE 24 HE2 -0.06 0.03 -0.02 -0.04 7.38 7.29 1apfA13 PHE 24 HZ -0.06 -0.02 -0.01 -0.04 7.32 7.19 1apfA13 TYR 25 H 0.68 0.28 -0.40 -0.55 8.29 8.30 1apfA13 TYR 25 HA 0.19 0.22 0.96 -0.75 4.56 5.17 1apfA13 TYR 25 HB2 0.06 0.13 0.00 -0.04 3.06 3.22 1apfA13 TYR 25 HB3 -0.02 -0.13 -0.28 -0.04 2.98 2.51 1apfA13 TYR 25 HD2 0.07 0.11 -0.46 -0.04 7.15 6.83 1apfA13 TYR 25 HE2 0.03 -0.02 -0.01 -0.04 6.85 6.81 1apfA13 PRO 26 HA 0.39 0.11 0.23 -0.51 4.44 4.66 1apfA13 PRO 26 HB2 0.09 0.03 0.02 -0.04 2.28 2.38 1apfA13 PRO 26 HB3 0.07 0.03 0.07 -0.04 2.02 2.16 1apfA13 PRO 26 HG2 -0.02 0.01 0.02 -0.04 2.03 1.99 1apfA13 PRO 26 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 1apfA13 PRO 26 HD2 -0.14 0.07 0.24 -0.04 3.68 3.81 1apfA13 PRO 26 HD3 0.07 0.24 0.12 -0.04 3.65 4.03 1apfA13 SER 27 H 0.07 0.02 -0.62 -0.55 8.46 7.38 1apfA13 SER 27 HA -0.03 0.13 0.55 -0.75 4.49 4.39 1apfA13 SER 27 HB2 -0.08 0.02 0.01 -0.04 3.95 3.86 1apfA13 SER 27 HB3 -0.05 -0.01 -0.00 -0.04 3.93 3.82 1apfA13 GLY 28 H -0.15 0.60 -0.35 -0.55 8.43 7.98 1apfA13 GLY 28 HA2 -2.56 0.02 0.23 -0.51 4.01 1.19 1apfA13 GLY 28 HA3 -0.81 0.13 0.85 -0.51 4.01 3.67 1apfA13 CYS 29 H -0.30 0.15 0.06 -0.55 8.50 7.86 1apfA13 CYS 29 HA -0.29 0.13 0.65 -0.75 4.58 4.32 1apfA13 CYS 29 HB2 -0.08 0.20 -0.19 -0.04 2.97 2.85 1apfA13 CYS 29 HB3 -0.11 0.02 0.00 -0.04 2.97 2.83 1apfA13 PRO 30 HA -0.38 0.10 0.53 -0.51 4.44 4.17 1apfA13 PRO 30 HB2 -0.97 0.07 0.00 -0.04 2.28 1.34 1apfA13 PRO 30 HB3 -2.64 0.01 0.02 -0.04 2.02 -0.62 1apfA13 PRO 30 HG2 -1.82 0.06 -0.14 -0.04 2.03 0.09 1apfA13 PRO 30 HG3 -4.22 0.06 -0.03 -0.04 2.03 -2.20 1apfA13 PRO 30 HD2 -1.92 0.04 0.14 -0.04 3.68 1.90 1apfA13 PRO 30 HD3 -1.71 0.11 0.12 -0.04 3.65 2.13 1apfA13 SER 31 H -0.09 0.09 0.11 -0.55 8.46 8.03 1apfA13 SER 31 HA 0.01 0.02 0.39 -0.75 4.49 4.15 1apfA13 SER 31 HB2 0.02 0.00 0.15 -0.04 3.95 4.09 1apfA13 SER 31 HB3 0.01 0.00 0.16 -0.04 3.93 4.06 1apfA13 GLY 32 H 0.03 0.16 0.26 -0.55 8.43 8.34 1apfA13 GLY 32 HA2 -0.06 -0.04 0.33 -0.51 4.01 3.74 1apfA13 GLY 32 HA3 -0.05 0.13 0.79 -0.51 4.01 4.38 1apfA13 TRP 33 H 0.19 0.50 0.19 -0.55 7.97 8.30 1apfA13 TRP 33 HA -0.06 0.44 1.04 -0.75 4.62 5.29 1apfA13 TRP 33 HB2 -0.40 0.03 0.02 -0.04 3.23 2.84 1apfA13 TRP 33 HB3 -0.18 -0.22 0.12 -0.04 3.23 2.90 1apfA13 TRP 33 HD1 -0.38 0.12 -0.62 -0.04 7.22 6.29 1apfA13 TRP 33 HE1 -0.13 0.01 -0.17 -0.04 10.20 9.86 1apfA13 TRP 33 HE3 0.14 -0.14 -0.28 -0.04 7.59 7.27 1apfA13 TRP 33 HZ2 0.34 0.01 -0.11 -0.04 7.44 7.64 1apfA13 TRP 33 HZ3 0.32 -0.12 -0.23 -0.04 7.13 7.06 1apfA13 TRP 33 HH2 0.28 0.03 -0.13 -0.04 7.19 7.33 1apfA13 HIS 34 H 0.18 0.27 0.14 -0.55 8.41 8.45 1apfA13 HIS 34 HA 0.00 0.15 0.75 -0.75 4.63 4.78 1apfA13 HIS 34 HB2 -0.02 0.02 -0.28 -0.04 3.26 2.95 1apfA13 HIS 34 HB3 -0.01 0.05 0.08 -0.04 3.20 3.28 1apfA13 HIS 34 HD2 -0.01 0.02 0.10 -0.04 6.97 7.04 1apfA13 HIS 34 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67 1apfA13 ASN 35 H 0.08 0.02 0.02 -0.55 8.53 8.11 1apfA13 ASN 35 HA 0.10 0.04 0.46 -0.75 4.76 4.61 1apfA13 ASN 35 HB2 -0.12 -0.02 -0.09 -0.04 2.88 2.61 1apfA13 ASN 35 HB3 -0.15 0.21 -0.05 -0.04 2.79 2.76 1apfA13 ASN 35 HD21 0.14 -0.04 0.04 -0.04 7.03 7.12 1apfA13 ASN 35 HD22 0.13 0.40 0.23 -0.04 7.74 8.46 1apfA13 CYS 36 H 0.12 0.69 0.41 -0.55 8.50 9.16 1apfA13 CYS 36 HA 0.06 0.25 0.72 -0.75 4.58 4.86 1apfA13 CYS 36 HB2 0.09 0.01 -0.17 -0.04 2.97 2.86 1apfA13 CYS 36 HB3 0.16 -0.08 -0.48 -0.04 2.97 2.52 1apfA13 LYS 37 H 0.04 0.27 0.18 -0.55 8.42 8.35 1apfA13 LYS 37 HA -0.21 -0.03 0.84 -0.75 4.32 4.17 1apfA13 LYS 37 HB2 -0.32 0.00 -0.07 -0.04 1.87 1.44 1apfA13 LYS 37 HB3 -0.05 -0.12 0.02 -0.04 1.79 1.60 1apfA13 LYS 37 HG2 0.08 0.02 0.12 -0.04 1.46 1.63 1apfA13 LYS 37 HG3 0.09 0.15 0.08 -0.04 1.46 1.73 1apfA13 LYS 37 HD2 0.08 0.17 0.02 -0.04 1.69 1.92 1apfA13 LYS 37 HD3 0.10 0.03 -0.07 -0.04 1.68 1.70 1apfA13 LYS 37 HE2 0.13 -0.31 -0.25 -0.04 2.99 2.52 1apfA13 LYS 37 HE3 0.20 -0.00 -0.09 -0.04 2.99 3.06 1apfA13 ALA 38 H -0.40 0.14 0.04 -0.55 8.40 7.64 1apfA13 ALA 38 HA -0.01 0.19 0.54 -0.75 4.34 4.31 1apfA13 ALA 38 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 1apfA13 HIS 39 H -0.07 0.42 -1.18 -0.55 8.41 7.04 1apfA13 HIS 39 HA 0.08 0.17 0.68 -0.75 4.63 4.80 1apfA13 HIS 39 HB2 0.06 -0.07 0.04 -0.04 3.26 3.24 1apfA13 HIS 39 HB3 0.04 0.03 0.05 -0.04 3.20 3.28 1apfA13 HIS 39 HD2 0.04 0.05 -0.14 -0.04 6.97 6.87 1apfA13 HIS 39 HE1 0.04 0.05 -0.10 -0.04 7.75 7.69 1apfA13 GLY 40 H 0.18 0.01 0.01 -0.55 8.43 8.08 1apfA13 GLY 40 HA2 0.05 0.26 0.89 -0.51 4.01 4.69 1apfA13 GLY 40 HA3 -0.08 -0.08 0.35 -0.51 4.01 3.69 1apfA13 PRO 41 HA -0.04 0.01 0.34 -0.51 4.44 4.24 1apfA13 PRO 41 HB2 -0.06 -0.22 0.19 -0.04 2.28 2.15 1apfA13 PRO 41 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 1apfA13 PRO 41 HG2 -0.05 0.18 -0.16 -0.04 2.03 1.96 1apfA13 PRO 41 HG3 0.00 0.02 -0.03 -0.04 2.03 1.99 1apfA13 PRO 41 HD2 0.06 0.01 0.31 -0.04 3.68 4.02 1apfA13 PRO 41 HD3 0.05 0.05 0.14 -0.04 3.65 3.85 1apfA13 ASN 42 H -0.12 0.13 0.18 -0.55 8.53 8.18 1apfA13 ASN 42 HA -0.31 0.22 0.73 -0.75 4.76 4.66 1apfA13 ASN 42 HB2 -0.11 -0.03 0.09 -0.04 2.88 2.79 1apfA13 ASN 42 HB3 -0.10 0.01 0.03 -0.04 2.79 2.68 1apfA13 ASN 42 HD21 -0.16 0.02 0.22 -0.04 7.03 7.07 1apfA13 ASN 42 HD22 -0.11 0.00 0.06 -0.04 7.74 7.65 1apfA13 ILE 43 H -0.14 -0.08 -0.08 -0.55 8.25 7.40 1apfA13 ILE 43 HA -0.15 0.29 0.95 -0.75 4.18 4.51 1apfA13 ILE 43 HB -0.04 0.04 0.17 -0.04 1.89 2.02 1apfA13 ILE 43 HG12 -0.06 -0.17 0.07 -0.04 1.49 1.29 1apfA13 ILE 43 HG13 -0.03 0.09 -0.11 -0.04 1.21 1.12 1apfA13 ILE 43 HG23 -0.07 -0.01 -0.07 -0.04 0.93 0.75 1apfA13 ILE 43 HD13 -0.01 0.01 0.01 -0.04 0.88 0.84 1apfA13 GLY 44 H -0.31 0.18 -0.67 -0.55 8.43 7.07 1apfA13 GLY 44 HA2 -0.11 0.07 0.27 -0.51 4.01 3.72 1apfA13 GLY 44 HA3 0.08 0.11 0.60 -0.51 4.01 4.28 1apfA13 TRP 45 H 0.36 0.58 0.28 -0.55 7.97 8.64 1apfA13 TRP 45 HA 0.07 0.29 0.46 -0.75 4.62 4.69 1apfA13 TRP 45 HB2 0.12 -0.08 -0.10 -0.04 3.23 3.12 1apfA13 TRP 45 HB3 0.06 0.05 -0.02 -0.04 3.23 3.28 1apfA13 TRP 45 HD1 0.15 -0.01 0.10 -0.04 7.22 7.42 1apfA13 TRP 45 HE1 0.07 0.08 0.06 -0.04 10.20 10.37 1apfA13 TRP 45 HE3 0.03 0.08 0.05 -0.04 7.59 7.71 1apfA13 TRP 45 HZ2 0.02 0.18 -0.02 -0.04 7.44 7.58 1apfA13 TRP 45 HZ3 0.02 0.07 0.04 -0.04 7.13 7.22 1apfA13 TRP 45 HH2 0.02 -0.04 -0.02 -0.04 7.19 7.11 1apfA13 CYS 46 H 0.21 0.50 0.37 -0.55 8.50 9.04 1apfA13 CYS 46 HA 0.20 0.11 0.81 -0.75 4.58 4.95 1apfA13 CYS 46 HB2 0.12 -0.06 0.06 -0.04 2.97 3.06 1apfA13 CYS 46 HB3 0.13 0.05 -0.21 -0.04 2.97 2.90 1apfA13 CYS 47 H 0.35 0.78 0.23 -0.55 8.50 9.31 1apfA13 CYS 47 HA 0.24 -0.09 0.75 -0.75 4.58 4.72 1apfA13 CYS 47 HB2 0.51 0.18 -0.00 -0.04 2.97 3.62 1apfA13 CYS 47 HB3 0.42 -0.14 0.18 -0.04 2.97 3.39 1apfA13 LYS 48 H 0.41 0.12 0.15 -0.55 8.42 8.55 1apfA13 LYS 48 HA 0.35 0.01 0.69 -0.75 4.32 4.62 1apfA13 LYS 48 HB2 0.03 -0.07 -0.02 -0.04 1.87 1.78 1apfA13 LYS 48 HB3 0.13 0.15 -0.17 -0.04 1.79 1.87 1apfA13 LYS 48 HG2 -0.05 0.08 -0.36 -0.04 1.46 1.10 1apfA13 LYS 48 HG3 0.03 0.08 -0.09 -0.04 1.46 1.44 1apfA13 LYS 48 HD2 0.14 -0.10 -0.42 -0.04 1.69 1.27 1apfA13 LYS 48 HD3 0.13 -0.31 -0.02 -0.04 1.68 1.44 1apfA13 LYS 48 HE2 0.07 0.02 -0.08 -0.04 2.99 2.95 1apfA13 LYS 48 HE3 0.13 0.17 -0.27 -0.04 2.99 2.97 1apfA13 LYS 49 H -0.30 0.11 0.01 -0.55 8.42 7.69 1apfA13 LYS 49 HA -1.00 0.36 0.67 -0.75 4.32 3.60 1apfA13 LYS 49 HB2 -0.40 -0.01 0.07 -0.04 1.87 1.49 1apfA13 LYS 49 HB3 -0.49 0.06 0.07 -0.04 1.79 1.38 1apfA13 LYS 49 HG2 -2.72 0.07 -0.20 -0.04 1.46 -1.43 1apfA13 LYS 49 HG3 -1.10 -0.06 -0.11 -0.04 1.46 0.15 1apfA13 LYS 49 HD2 -0.08 0.01 -0.07 -0.04 1.69 1.52 1apfA13 LYS 49 HD3 -0.23 -0.01 -0.02 -0.04 1.68 1.37 1apfA13 LYS 49 HE2 -0.35 0.01 0.01 -0.04 2.99 2.62 1apfA13 LYS 49 HE3 -0.44 0.04 -0.06 -0.04 2.99 2.48