============================================================================= 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 41.291 -1.398 2.711 -99.200 -91.000 TRP6 23 1.020 43.403 -1.678 3.617 -99.200 -91.000 PHE 24 1.000 46.985 3.548 -1.064 -99.200 -91.000 TYR 25 0.840 46.469 -5.441 1.224 -99.200 -91.000 TRP 33 1.040 39.745 -4.503 5.378 -99.200 -91.000 TRP6 33 1.020 38.974 -2.343 5.648 -99.200 -91.000 HIS 34 0.900 32.775 -9.705 0.725 -99.200 -91.000 HIS 39 0.900 31.554 -0.610 -9.811 -99.200 -91.000 TRP 45 1.040 41.671 -2.572 -5.351 -99.200 -91.000 TRP6 45 1.020 41.052 -3.499 -7.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA4 GLY 1 HA2 -0.23 -0.08 0.21 -0.51 4.01 3.40 1apfA4 GLY 1 HA3 -0.26 0.00 0.13 -0.51 4.01 3.37 1apfA4 VAL 2 H -0.11 0.05 0.14 -0.55 8.24 7.78 1apfA4 VAL 2 HA -0.02 0.23 0.81 -0.75 4.13 4.40 1apfA4 VAL 2 HB -0.02 -0.08 -0.02 -0.04 2.12 1.96 1apfA4 VAL 2 HG13 -0.00 0.05 0.00 -0.04 0.97 0.97 1apfA4 VAL 2 HG23 -0.04 -0.00 -0.02 -0.04 0.95 0.85 1apfA4 PRO 3 HA 0.06 0.17 0.96 -0.51 4.44 5.12 1apfA4 PRO 3 HB2 0.05 -0.04 0.08 -0.04 2.28 2.32 1apfA4 PRO 3 HB3 0.06 0.12 0.22 -0.04 2.02 2.38 1apfA4 PRO 3 HG2 0.02 -0.02 0.21 -0.04 2.03 2.20 1apfA4 PRO 3 HG3 0.03 0.02 0.13 -0.04 2.03 2.17 1apfA4 PRO 3 HD2 0.01 0.04 0.28 -0.04 3.68 3.97 1apfA4 PRO 3 HD3 0.02 0.19 0.17 -0.04 3.65 3.99 1apfA4 CYS 4 H 0.06 0.11 -0.08 -0.55 8.50 8.04 1apfA4 CYS 4 HA 0.03 0.18 0.71 -0.75 4.58 4.74 1apfA4 CYS 4 HB2 0.04 0.07 0.10 -0.04 2.97 3.14 1apfA4 CYS 4 HB3 0.03 0.00 0.01 -0.04 2.97 2.97 1apfA4 LEU 5 H 0.04 0.09 0.14 -0.55 8.37 8.09 1apfA4 LEU 5 HA 0.04 0.26 0.81 -0.75 4.35 4.70 1apfA4 LEU 5 HB2 0.03 -0.02 0.07 -0.04 1.64 1.67 1apfA4 LEU 5 HB3 0.03 -0.02 0.02 -0.04 1.64 1.64 1apfA4 LEU 5 HG 0.04 -0.05 0.19 -0.04 1.64 1.78 1apfA4 LEU 5 HD13 0.03 0.03 0.09 -0.04 0.93 1.04 1apfA4 LEU 5 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 1apfA4 CYS 6 H 0.04 0.20 0.13 -0.55 8.50 8.33 1apfA4 CYS 6 HA 0.04 0.20 0.76 -0.75 4.58 4.83 1apfA4 CYS 6 HB2 0.04 0.01 -0.16 -0.04 2.97 2.82 1apfA4 CYS 6 HB3 0.04 -0.06 -0.58 -0.04 2.97 2.33 1apfA4 ASP 7 H -0.01 0.28 0.18 -0.55 8.40 8.31 1apfA4 ASP 7 HA 0.10 0.15 0.60 -0.75 4.63 4.73 1apfA4 ASP 7 HB2 -0.11 -0.06 0.15 -0.04 2.71 2.65 1apfA4 ASP 7 HB3 -0.08 0.04 0.32 -0.04 2.70 2.94 1apfA4 SER 8 H 0.02 0.28 0.13 -0.55 8.46 8.34 1apfA4 SER 8 HA 0.04 0.24 0.66 -0.75 4.49 4.68 1apfA4 SER 8 HB2 0.03 -0.00 0.20 -0.04 3.95 4.14 1apfA4 SER 8 HB3 0.04 -0.00 0.06 -0.04 3.93 3.99 1apfA4 ASP 9 H 0.04 0.18 -1.11 -0.55 8.40 6.96 1apfA4 ASP 9 HA 0.04 0.07 0.40 -0.75 4.63 4.39 1apfA4 ASP 9 HB2 0.05 -0.03 -0.03 -0.04 2.71 2.66 1apfA4 ASP 9 HB3 0.04 0.14 0.01 -0.04 2.70 2.85 1apfA4 GLY 10 H 0.03 0.65 0.06 -0.55 8.43 8.63 1apfA4 GLY 10 HA2 0.02 0.04 0.35 -0.51 4.01 3.91 1apfA4 GLY 10 HA3 0.02 0.07 0.58 -0.51 4.01 4.17 1apfA4 PRO 11 HA 0.02 0.15 0.55 -0.51 4.44 4.65 1apfA4 PRO 11 HB2 0.01 0.01 0.18 -0.04 2.28 2.45 1apfA4 PRO 11 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 1apfA4 PRO 11 HG2 0.01 0.05 -0.08 -0.04 2.03 1.97 1apfA4 PRO 11 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1apfA4 PRO 11 HD2 0.02 0.09 0.17 -0.04 3.68 3.91 1apfA4 PRO 11 HD3 0.02 0.11 0.12 -0.04 3.65 3.85 1apfA4 ARG 12 H 0.02 0.19 -0.91 -0.55 8.46 7.21 1apfA4 ARG 12 HA 0.01 0.20 0.80 -0.75 4.34 4.60 1apfA4 ARG 12 HB2 0.02 -0.02 0.01 -0.04 1.90 1.87 1apfA4 ARG 12 HB3 0.02 0.11 -0.13 -0.04 1.80 1.76 1apfA4 ARG 12 HG2 0.01 0.05 -0.04 -0.04 1.67 1.65 1apfA4 ARG 12 HG3 0.01 -0.08 -0.23 -0.04 1.67 1.34 1apfA4 ARG 12 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 1apfA4 ARG 12 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 1apfA4 PRO 13 HA 0.02 0.12 0.58 -0.51 4.44 4.65 1apfA4 PRO 13 HB2 0.01 -0.01 0.17 -0.04 2.28 2.41 1apfA4 PRO 13 HB3 0.01 0.02 0.10 -0.04 2.02 2.12 1apfA4 PRO 13 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 1apfA4 PRO 13 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 1apfA4 PRO 13 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 1apfA4 PRO 13 HD3 0.01 0.16 0.13 -0.04 3.65 3.91 1apfA4 ARG 14 H 0.02 0.67 -0.24 -0.55 8.46 8.36 1apfA4 ARG 14 HA 0.02 0.05 0.27 -0.75 4.34 3.93 1apfA4 ARG 14 HB2 0.02 0.19 0.10 -0.04 1.90 2.17 1apfA4 ARG 14 HB3 0.02 -0.06 0.14 -0.04 1.80 1.86 1apfA4 ARG 14 HG2 0.02 0.07 0.02 -0.04 1.67 1.74 1apfA4 ARG 14 HG3 0.02 -0.06 -0.40 -0.04 1.67 1.18 1apfA4 ARG 14 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 1apfA4 ARG 14 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 1apfA4 GLY 15 H 0.01 0.14 0.09 -0.55 8.43 8.14 1apfA4 GLY 15 HA2 0.01 0.02 0.40 -0.51 4.01 3.92 1apfA4 GLY 15 HA3 0.01 0.16 0.51 -0.51 4.01 4.17 1apfA4 ASN 16 H 0.01 0.53 -0.55 -0.55 8.53 7.98 1apfA4 ASN 16 HA 0.01 0.11 0.45 -0.75 4.76 4.58 1apfA4 ASN 16 HB2 0.01 -0.02 0.13 -0.04 2.88 2.96 1apfA4 ASN 16 HB3 0.01 0.09 -0.17 -0.04 2.79 2.69 1apfA4 ASN 16 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1apfA4 ASN 16 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.68 1apfA4 THR 17 H 0.02 0.11 -0.23 -0.55 8.28 7.63 1apfA4 THR 17 HA 0.02 0.17 0.80 -0.75 4.39 4.63 1apfA4 THR 17 HB 0.03 0.30 0.16 -0.04 4.32 4.76 1apfA4 THR 17 HG23 0.02 0.00 -0.14 -0.04 1.22 1.06 1apfA4 LEU 18 H 0.03 0.26 -0.16 -0.55 8.37 7.95 1apfA4 LEU 18 HA 0.04 0.29 0.74 -0.75 4.35 4.67 1apfA4 LEU 18 HB2 0.03 -0.01 0.12 -0.04 1.64 1.74 1apfA4 LEU 18 HB3 0.04 0.04 0.11 -0.04 1.64 1.79 1apfA4 LEU 18 HG 0.02 -0.17 -0.49 -0.04 1.64 0.96 1apfA4 LEU 18 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 1apfA4 LEU 18 HD23 0.03 0.07 -0.19 -0.04 0.89 0.76 1apfA4 SER 19 H 0.05 0.23 -0.25 -0.55 8.46 7.95 1apfA4 SER 19 HA 0.04 0.18 0.70 -0.75 4.49 4.66 1apfA4 SER 19 HB2 0.04 -0.02 -0.08 -0.04 3.95 3.84 1apfA4 SER 19 HB3 0.05 -0.02 0.07 -0.04 3.93 3.99 1apfA4 GLY 20 H 0.09 0.30 -0.38 -0.55 8.43 7.90 1apfA4 GLY 20 HA2 0.20 -0.12 0.36 -0.51 4.01 3.94 1apfA4 GLY 20 HA3 0.20 0.16 0.44 -0.51 4.01 4.30 1apfA4 ILE 21 H 0.50 0.66 0.35 -0.55 8.25 9.21 1apfA4 ILE 21 HA 0.10 0.21 0.87 -0.75 4.18 4.60 1apfA4 ILE 21 HB 0.59 -0.11 -0.07 -0.04 1.89 2.26 1apfA4 ILE 21 HG12 0.27 -0.11 -0.44 -0.04 1.49 1.17 1apfA4 ILE 21 HG13 0.31 -0.01 -0.16 -0.04 1.21 1.31 1apfA4 ILE 21 HG23 -0.33 0.07 -0.16 -0.04 0.93 0.47 1apfA4 ILE 21 HD13 0.06 0.04 -0.42 -0.04 0.88 0.52 1apfA4 LEU 22 H -0.06 0.60 0.28 -0.55 8.37 8.64 1apfA4 LEU 22 HA 0.07 -0.01 0.53 -0.75 4.35 4.19 1apfA4 LEU 22 HB2 0.04 0.16 0.01 -0.04 1.64 1.80 1apfA4 LEU 22 HB3 0.00 -0.04 0.11 -0.04 1.64 1.67 1apfA4 LEU 22 HG -0.18 -0.08 0.19 -0.04 1.64 1.53 1apfA4 LEU 22 HD13 0.03 0.06 -0.21 -0.04 0.93 0.76 1apfA4 LEU 22 HD23 -0.02 0.01 0.05 -0.04 0.89 0.89 1apfA4 TRP 23 H 0.23 0.64 -0.10 -0.55 7.97 8.19 1apfA4 TRP 23 HA 0.05 0.10 1.00 -0.75 4.62 5.01 1apfA4 TRP 23 HB2 0.01 0.12 0.06 -0.04 3.23 3.37 1apfA4 TRP 23 HB3 0.03 -0.02 -0.04 -0.04 3.23 3.16 1apfA4 TRP 23 HD1 -0.49 -0.02 -0.22 -0.04 7.22 6.45 1apfA4 TRP 23 HE1 -4.91 -0.04 -0.20 -0.04 10.20 5.01 1apfA4 TRP 23 HE3 0.16 -0.06 -0.08 -0.04 7.59 7.57 1apfA4 TRP 23 HZ2 -0.49 0.01 -0.09 -0.04 7.44 6.83 1apfA4 TRP 23 HZ3 0.22 0.02 -0.05 -0.04 7.13 7.29 1apfA4 TRP 23 HH2 -0.09 -0.00 -0.04 -0.04 7.19 7.02 1apfA4 PHE 24 H 0.58 0.22 0.08 -0.55 8.34 8.67 1apfA4 PHE 24 HA 0.19 0.11 0.55 -0.75 4.62 4.72 1apfA4 PHE 24 HB2 0.07 0.02 0.15 -0.04 3.15 3.35 1apfA4 PHE 24 HB3 0.11 -0.00 0.21 -0.04 3.06 3.34 1apfA4 PHE 24 HD2 -0.04 -0.06 -0.13 -0.04 7.28 7.01 1apfA4 PHE 24 HE2 -0.05 0.09 -0.03 -0.04 7.38 7.34 1apfA4 PHE 24 HZ -0.05 -0.03 -0.04 -0.04 7.32 7.16 1apfA4 TYR 25 H 0.65 0.40 -0.37 -0.55 8.29 8.41 1apfA4 TYR 25 HA 0.17 0.23 0.97 -0.75 4.56 5.18 1apfA4 TYR 25 HB2 -0.01 0.10 -0.10 -0.04 3.06 3.01 1apfA4 TYR 25 HB3 -0.09 -0.14 -0.41 -0.04 2.98 2.30 1apfA4 TYR 25 HD2 0.14 -0.08 -0.32 -0.04 7.15 6.85 1apfA4 TYR 25 HE2 0.06 0.00 -0.03 -0.04 6.85 6.84 1apfA4 PRO 26 HA 0.31 0.11 0.36 -0.51 4.44 4.71 1apfA4 PRO 26 HB2 0.07 0.04 0.03 -0.04 2.28 2.37 1apfA4 PRO 26 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 1apfA4 PRO 26 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 1apfA4 PRO 26 HG3 -0.05 0.06 0.06 -0.04 2.03 2.06 1apfA4 PRO 26 HD2 -0.30 0.09 0.22 -0.04 3.68 3.65 1apfA4 PRO 26 HD3 -0.08 0.22 0.14 -0.04 3.65 3.89 1apfA4 SER 27 H 0.12 0.07 -0.51 -0.55 8.46 7.59 1apfA4 SER 27 HA -0.05 0.15 0.59 -0.75 4.49 4.43 1apfA4 SER 27 HB2 -0.04 0.03 0.05 -0.04 3.95 3.94 1apfA4 SER 27 HB3 0.02 -0.01 -0.02 -0.04 3.93 3.88 1apfA4 GLY 28 H -0.22 0.43 -0.52 -0.55 8.43 7.57 1apfA4 GLY 28 HA2 -2.66 0.01 0.29 -0.51 4.01 1.13 1apfA4 GLY 28 HA3 -0.89 0.09 0.75 -0.51 4.01 3.45 1apfA4 CYS 29 H -0.37 0.18 0.06 -0.55 8.50 7.82 1apfA4 CYS 29 HA -0.40 0.16 0.66 -0.75 4.58 4.25 1apfA4 CYS 29 HB2 -0.15 0.14 -0.12 -0.04 2.97 2.80 1apfA4 CYS 29 HB3 -0.16 -0.00 0.00 -0.04 2.97 2.77 1apfA4 PRO 30 HA -0.87 0.11 0.48 -0.51 4.44 3.65 1apfA4 PRO 30 HB2 -1.06 0.05 0.01 -0.04 2.28 1.25 1apfA4 PRO 30 HB3 -2.93 0.03 0.01 -0.04 2.02 -0.91 1apfA4 PRO 30 HG2 -1.84 0.04 -0.20 -0.04 2.03 -0.01 1apfA4 PRO 30 HG3 -4.02 0.07 -0.06 -0.04 2.03 -2.02 1apfA4 PRO 30 HD2 -2.01 0.03 0.10 -0.04 3.68 1.76 1apfA4 PRO 30 HD3 -1.66 0.15 0.06 -0.04 3.65 2.15 1apfA4 SER 31 H -0.35 0.11 0.09 -0.55 8.46 7.76 1apfA4 SER 31 HA -0.08 0.03 0.39 -0.75 4.49 4.07 1apfA4 SER 31 HB2 -0.03 0.04 0.05 -0.04 3.95 3.97 1apfA4 SER 31 HB3 -0.06 0.01 0.13 -0.04 3.93 3.97 1apfA4 GLY 32 H -0.02 0.18 0.29 -0.55 8.43 8.34 1apfA4 GLY 32 HA2 -0.09 -0.02 0.33 -0.51 4.01 3.72 1apfA4 GLY 32 HA3 -0.09 0.15 0.79 -0.51 4.01 4.35 1apfA4 TRP 33 H 0.15 0.47 0.11 -0.55 7.97 8.15 1apfA4 TRP 33 HA -0.05 0.26 1.01 -0.75 4.62 5.08 1apfA4 TRP 33 HB2 -0.40 0.05 -0.02 -0.04 3.23 2.82 1apfA4 TRP 33 HB3 -0.16 -0.19 0.10 -0.04 3.23 2.94 1apfA4 TRP 33 HD1 -0.40 0.06 -0.74 -0.04 7.22 6.10 1apfA4 TRP 33 HE1 -0.06 0.03 -0.21 -0.04 10.20 9.92 1apfA4 TRP 33 HE3 0.20 -0.12 -0.37 -0.04 7.59 7.26 1apfA4 TRP 33 HZ2 0.42 0.02 -0.12 -0.04 7.44 7.71 1apfA4 TRP 33 HZ3 0.32 -0.06 -0.19 -0.04 7.13 7.16 1apfA4 TRP 33 HH2 0.27 0.05 -0.14 -0.04 7.19 7.33 1apfA4 HIS 34 H 0.24 0.40 0.26 -0.55 8.41 8.77 1apfA4 HIS 34 HA -0.01 0.17 0.72 -0.75 4.63 4.76 1apfA4 HIS 34 HB2 -0.03 0.05 -0.35 -0.04 3.26 2.89 1apfA4 HIS 34 HB3 -0.01 0.01 0.01 -0.04 3.20 3.17 1apfA4 HIS 34 HD2 -0.01 0.03 0.08 -0.04 6.97 7.03 1apfA4 HIS 34 HE1 -0.03 -0.02 0.02 -0.04 7.75 7.68 1apfA4 ASN 35 H 0.08 0.01 0.08 -0.55 8.53 8.15 1apfA4 ASN 35 HA 0.05 -0.01 0.43 -0.75 4.76 4.48 1apfA4 ASN 35 HB2 -0.14 -0.02 -0.08 -0.04 2.88 2.60 1apfA4 ASN 35 HB3 -0.23 0.23 -0.16 -0.04 2.79 2.60 1apfA4 ASN 35 HD21 -0.05 0.12 -0.61 -0.04 7.03 6.45 1apfA4 ASN 35 HD22 -0.06 -0.13 -0.52 -0.04 7.74 6.99 1apfA4 CYS 36 H 0.10 0.50 0.46 -0.55 8.50 9.01 1apfA4 CYS 36 HA 0.06 0.22 0.77 -0.75 4.58 4.88 1apfA4 CYS 36 HB2 0.11 0.10 -0.24 -0.04 2.97 2.90 1apfA4 CYS 36 HB3 0.17 -0.18 -0.50 -0.04 2.97 2.42 1apfA4 LYS 37 H 0.07 0.66 0.35 -0.55 8.42 8.94 1apfA4 LYS 37 HA -0.17 0.01 0.93 -0.75 4.32 4.34 1apfA4 LYS 37 HB2 0.02 -0.01 0.01 -0.04 1.87 1.85 1apfA4 LYS 37 HB3 0.04 0.19 0.21 -0.04 1.79 2.18 1apfA4 LYS 37 HG2 -0.12 -0.15 -0.11 -0.04 1.46 1.04 1apfA4 LYS 37 HG3 -0.08 -0.08 0.07 -0.04 1.46 1.33 1apfA4 LYS 37 HD2 0.05 0.16 -0.03 -0.04 1.69 1.83 1apfA4 LYS 37 HD3 0.06 0.09 -0.19 -0.04 1.68 1.59 1apfA4 LYS 37 HE2 0.19 0.03 -0.08 -0.04 2.99 3.09 1apfA4 LYS 37 HE3 0.14 -0.01 -0.26 -0.04 2.99 2.83 1apfA4 ALA 38 H -0.50 0.19 0.06 -0.55 8.40 7.60 1apfA4 ALA 38 HA 0.14 0.18 0.75 -0.75 4.34 4.66 1apfA4 ALA 38 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1apfA4 HIS 39 H -0.08 0.19 -0.86 -0.55 8.41 7.11 1apfA4 HIS 39 HA 0.05 0.18 0.71 -0.75 4.63 4.82 1apfA4 HIS 39 HB2 0.04 0.01 0.05 -0.04 3.26 3.32 1apfA4 HIS 39 HB3 0.03 0.03 0.10 -0.04 3.20 3.31 1apfA4 HIS 39 HD2 0.04 0.05 -0.03 -0.04 6.97 6.98 1apfA4 HIS 39 HE1 0.04 0.05 -0.07 -0.04 7.75 7.73 1apfA4 GLY 40 H 0.12 0.11 -0.16 -0.55 8.43 7.95 1apfA4 GLY 40 HA2 -0.22 0.17 0.24 -0.51 4.01 3.69 1apfA4 GLY 40 HA3 -0.07 0.03 0.53 -0.51 4.01 3.99 1apfA4 PRO 41 HA -0.07 0.16 0.32 -0.51 4.44 4.34 1apfA4 PRO 41 HB2 -0.06 -0.22 0.12 -0.04 2.28 2.08 1apfA4 PRO 41 HB3 -0.02 0.11 0.10 -0.04 2.02 2.17 1apfA4 PRO 41 HG2 -0.06 0.05 -0.37 -0.04 2.03 1.61 1apfA4 PRO 41 HG3 0.00 0.06 -0.03 -0.04 2.03 2.02 1apfA4 PRO 41 HD2 0.05 0.12 0.33 -0.04 3.68 4.14 1apfA4 PRO 41 HD3 0.03 0.09 0.21 -0.04 3.65 3.94 1apfA4 ASN 42 H -0.12 0.19 0.15 -0.55 8.53 8.20 1apfA4 ASN 42 HA -0.33 0.21 0.73 -0.75 4.76 4.62 1apfA4 ASN 42 HB2 -0.12 0.02 0.05 -0.04 2.88 2.78 1apfA4 ASN 42 HB3 -0.17 0.05 0.10 -0.04 2.79 2.73 1apfA4 ASN 42 HD21 -0.08 0.02 0.02 -0.04 7.03 6.94 1apfA4 ASN 42 HD22 -0.08 0.03 -0.01 -0.04 7.74 7.64 1apfA4 ILE 43 H -0.13 -0.07 -0.13 -0.55 8.25 7.37 1apfA4 ILE 43 HA -0.22 0.24 0.68 -0.75 4.18 4.13 1apfA4 ILE 43 HB -0.02 0.04 0.07 -0.04 1.89 1.94 1apfA4 ILE 43 HG12 -0.06 0.06 -0.08 -0.04 1.49 1.37 1apfA4 ILE 43 HG13 -0.07 -0.18 0.04 -0.04 1.21 0.95 1apfA4 ILE 43 HG23 0.06 0.02 0.07 -0.04 0.93 1.04 1apfA4 ILE 43 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 1apfA4 GLY 44 H -0.30 0.07 -1.35 -0.55 8.43 6.30 1apfA4 GLY 44 HA2 -0.18 0.08 0.27 -0.51 4.01 3.67 1apfA4 GLY 44 HA3 0.01 0.04 0.39 -0.51 4.01 3.94 1apfA4 TRP 45 H 0.02 0.21 0.19 -0.55 7.97 7.83 1apfA4 TRP 45 HA 0.03 0.11 0.09 -0.75 4.62 4.09 1apfA4 TRP 45 HB2 0.10 -0.08 -0.10 -0.04 3.23 3.10 1apfA4 TRP 45 HB3 0.03 0.06 0.05 -0.04 3.23 3.33 1apfA4 TRP 45 HD1 0.11 0.05 0.24 -0.04 7.22 7.58 1apfA4 TRP 45 HE1 0.03 0.26 0.15 -0.04 10.20 10.60 1apfA4 TRP 45 HE3 0.01 0.01 0.06 -0.04 7.59 7.63 1apfA4 TRP 45 HZ2 0.00 0.08 0.01 -0.04 7.44 7.49 1apfA4 TRP 45 HZ3 0.01 -0.01 0.00 -0.04 7.13 7.09 1apfA4 TRP 45 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.15 1apfA4 CYS 46 H 0.18 0.38 0.37 -0.55 8.50 8.88 1apfA4 CYS 46 HA 0.19 0.10 0.87 -0.75 4.58 4.99 1apfA4 CYS 46 HB2 0.10 -0.03 0.18 -0.04 2.97 3.18 1apfA4 CYS 46 HB3 0.12 0.01 -0.16 -0.04 2.97 2.90 1apfA4 CYS 47 H 0.34 0.78 0.32 -0.55 8.50 9.38 1apfA4 CYS 47 HA 0.22 -0.12 0.79 -0.75 4.58 4.72 1apfA4 CYS 47 HB2 0.48 0.20 0.01 -0.04 2.97 3.62 1apfA4 CYS 47 HB3 0.40 -0.17 0.19 -0.04 2.97 3.35 1apfA4 LYS 48 H 0.41 0.03 0.14 -0.55 8.42 8.45 1apfA4 LYS 48 HA 0.50 0.08 0.71 -0.75 4.32 4.86 1apfA4 LYS 48 HB2 0.09 -0.01 0.08 -0.04 1.87 2.00 1apfA4 LYS 48 HB3 0.18 0.14 -0.13 -0.04 1.79 1.93 1apfA4 LYS 48 HG2 0.02 0.02 -0.32 -0.04 1.46 1.14 1apfA4 LYS 48 HG3 0.07 0.13 -0.08 -0.04 1.46 1.54 1apfA4 LYS 48 HD2 0.16 -0.12 -0.46 -0.04 1.69 1.22 1apfA4 LYS 48 HD3 0.16 -0.39 -0.14 -0.04 1.68 1.28 1apfA4 LYS 48 HE2 0.10 0.02 -0.05 -0.04 2.99 3.01 1apfA4 LYS 48 HE3 0.15 0.32 -0.18 -0.04 2.99 3.24 1apfA4 LYS 49 H -0.21 0.19 0.03 -0.55 8.42 7.87 1apfA4 LYS 49 HA -0.75 0.34 0.62 -0.75 4.32 3.78 1apfA4 LYS 49 HB2 -0.37 -0.01 0.07 -0.04 1.87 1.52 1apfA4 LYS 49 HB3 -0.44 0.06 0.07 -0.04 1.79 1.44 1apfA4 LYS 49 HG2 -1.91 0.10 -0.13 -0.04 1.46 -0.53 1apfA4 LYS 49 HG3 -1.48 -0.08 -0.12 -0.04 1.46 -0.26 1apfA4 LYS 49 HD2 -0.27 -0.01 -0.03 -0.04 1.69 1.34 1apfA4 LYS 49 HD3 -0.35 0.02 -0.02 -0.04 1.68 1.29 1apfA4 LYS 49 HE2 -0.11 0.02 -0.09 -0.04 2.99 2.77 1apfA4 LYS 49 HE3 0.05 0.00 -0.08 -0.04 2.99 2.92