============================================================================= 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 41.270 -1.379 2.709 -99.200 -91.000 TRP6 23 1.020 43.340 -1.616 3.723 -99.200 -91.000 PHE 24 1.000 47.097 3.593 -0.946 -99.200 -91.000 TYR 25 0.840 46.497 -5.396 1.330 -99.200 -91.000 TRP 33 1.040 39.632 -4.452 5.284 -99.200 -91.000 TRP6 33 1.020 38.834 -2.301 5.561 -99.200 -91.000 HIS 34 0.900 32.517 -9.667 0.622 -99.200 -91.000 HIS 39 0.900 31.627 -0.501 -10.087 -99.200 -91.000 TRP 45 1.040 41.808 -2.513 -5.216 -99.200 -91.000 TRP6 45 1.020 41.293 -3.178 -7.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA1 GLY 1 HA2 -0.22 -0.05 0.17 -0.51 4.01 3.40 1apfA1 GLY 1 HA3 -0.19 -0.03 0.14 -0.51 4.01 3.42 1apfA1 VAL 2 H -0.15 0.11 0.16 -0.55 8.24 7.81 1apfA1 VAL 2 HA -0.03 0.24 0.92 -0.75 4.13 4.51 1apfA1 VAL 2 HB -0.04 -0.09 0.06 -0.04 2.12 2.00 1apfA1 VAL 2 HG13 -0.01 0.07 0.02 -0.04 0.97 1.01 1apfA1 VAL 2 HG23 -0.06 -0.00 -0.14 -0.04 0.95 0.71 1apfA1 PRO 3 HA 0.06 0.25 1.04 -0.51 4.44 5.27 1apfA1 PRO 3 HB2 0.05 0.11 0.14 -0.04 2.28 2.54 1apfA1 PRO 3 HB3 0.05 -0.03 0.13 -0.04 2.02 2.14 1apfA1 PRO 3 HG2 0.02 -0.01 0.15 -0.04 2.03 2.16 1apfA1 PRO 3 HG3 0.02 0.00 0.11 -0.04 2.03 2.12 1apfA1 PRO 3 HD2 0.00 0.06 0.30 -0.04 3.68 4.00 1apfA1 PRO 3 HD3 0.01 0.15 0.13 -0.04 3.65 3.90 1apfA1 CYS 4 H 0.07 0.60 0.20 -0.55 8.50 8.82 1apfA1 CYS 4 HA 0.03 0.16 0.81 -0.75 4.58 4.82 1apfA1 CYS 4 HB2 0.04 0.07 0.01 -0.04 2.97 3.05 1apfA1 CYS 4 HB3 0.02 0.02 -0.07 -0.04 2.97 2.91 1apfA1 LEU 5 H 0.03 0.08 0.15 -0.55 8.37 8.09 1apfA1 LEU 5 HA 0.04 0.16 0.55 -0.75 4.35 4.36 1apfA1 LEU 5 HB2 0.03 0.02 0.16 -0.04 1.64 1.80 1apfA1 LEU 5 HB3 0.03 -0.06 0.08 -0.04 1.64 1.65 1apfA1 LEU 5 HG 0.03 0.07 0.16 -0.04 1.64 1.86 1apfA1 LEU 5 HD13 0.03 -0.02 0.06 -0.04 0.93 0.96 1apfA1 LEU 5 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 1apfA1 CYS 6 H 0.05 0.16 0.07 -0.55 8.50 8.23 1apfA1 CYS 6 HA 0.05 0.19 0.72 -0.75 4.58 4.78 1apfA1 CYS 6 HB2 0.05 -0.01 -0.15 -0.04 2.97 2.81 1apfA1 CYS 6 HB3 0.04 -0.10 -0.69 -0.04 2.97 2.18 1apfA1 ASP 7 H -0.00 0.36 0.17 -0.55 8.40 8.38 1apfA1 ASP 7 HA 0.09 0.15 0.55 -0.75 4.63 4.66 1apfA1 ASP 7 HB2 -0.29 -0.10 0.17 -0.04 2.71 2.45 1apfA1 ASP 7 HB3 -0.08 0.09 0.32 -0.04 2.70 2.98 1apfA1 SER 8 H 0.02 0.28 0.12 -0.55 8.46 8.33 1apfA1 SER 8 HA 0.04 0.17 0.55 -0.75 4.49 4.50 1apfA1 SER 8 HB2 0.03 0.01 0.16 -0.04 3.95 4.11 1apfA1 SER 8 HB3 0.03 -0.00 0.08 -0.04 3.93 4.00 1apfA1 ASP 9 H 0.04 0.04 -1.36 -0.55 8.40 6.57 1apfA1 ASP 9 HA 0.04 0.06 0.34 -0.75 4.63 4.32 1apfA1 ASP 9 HB2 0.05 -0.11 -0.05 -0.04 2.71 2.55 1apfA1 ASP 9 HB3 0.04 0.36 0.01 -0.04 2.70 3.07 1apfA1 GLY 10 H 0.03 0.42 0.28 -0.55 8.43 8.61 1apfA1 GLY 10 HA2 0.02 0.08 0.57 -0.51 4.01 4.18 1apfA1 GLY 10 HA3 0.02 0.02 0.26 -0.51 4.01 3.80 1apfA1 PRO 11 HA 0.01 0.08 0.35 -0.51 4.44 4.38 1apfA1 PRO 11 HB2 0.01 0.00 0.21 -0.04 2.28 2.47 1apfA1 PRO 11 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 1apfA1 PRO 11 HG2 0.02 0.06 0.00 -0.04 2.03 2.07 1apfA1 PRO 11 HG3 0.02 -0.00 0.09 -0.04 2.03 2.09 1apfA1 PRO 11 HD2 0.02 0.36 0.22 -0.04 3.68 4.24 1apfA1 PRO 11 HD3 0.02 0.07 0.16 -0.04 3.65 3.85 1apfA1 ARG 12 H 0.02 0.31 -0.77 -0.55 8.46 7.47 1apfA1 ARG 12 HA 0.01 0.13 0.75 -0.75 4.34 4.48 1apfA1 ARG 12 HB2 0.02 0.04 0.07 -0.04 1.90 2.00 1apfA1 ARG 12 HB3 0.02 0.02 0.01 -0.04 1.80 1.81 1apfA1 ARG 12 HG2 0.02 0.03 -0.06 -0.04 1.67 1.63 1apfA1 ARG 12 HG3 0.03 -0.03 -0.11 -0.04 1.67 1.51 1apfA1 ARG 12 HD2 0.04 -0.05 -0.10 -0.04 3.22 3.06 1apfA1 ARG 12 HD3 0.03 0.04 -0.03 -0.04 3.22 3.22 1apfA1 PRO 13 HA 0.00 0.11 0.38 -0.51 4.44 4.43 1apfA1 PRO 13 HB2 -0.00 -0.16 0.23 -0.04 2.28 2.30 1apfA1 PRO 13 HB3 -0.00 0.06 0.13 -0.04 2.02 2.17 1apfA1 PRO 13 HG2 0.00 0.13 -0.00 -0.04 2.03 2.12 1apfA1 PRO 13 HG3 -0.01 0.03 0.09 -0.04 2.03 2.11 1apfA1 PRO 13 HD2 0.01 0.09 0.18 -0.04 3.68 3.92 1apfA1 PRO 13 HD3 0.00 0.17 0.22 -0.04 3.65 4.00 1apfA1 ARG 14 H 0.00 0.09 0.13 -0.55 8.46 8.13 1apfA1 ARG 14 HA 0.01 0.00 0.36 -0.75 4.34 3.95 1apfA1 ARG 14 HB2 0.00 0.00 0.13 -0.04 1.90 1.99 1apfA1 ARG 14 HB3 0.01 0.05 -0.01 -0.04 1.80 1.80 1apfA1 ARG 14 HG2 0.00 0.03 0.05 -0.04 1.67 1.70 1apfA1 ARG 14 HG3 0.00 0.01 0.07 -0.04 1.67 1.71 1apfA1 ARG 14 HD2 0.00 -0.06 0.08 -0.04 3.22 3.20 1apfA1 ARG 14 HD3 -0.00 0.01 0.10 -0.04 3.22 3.28 1apfA1 GLY 15 H 0.01 0.12 0.09 -0.55 8.43 8.10 1apfA1 GLY 15 HA2 0.02 0.03 0.29 -0.51 4.01 3.83 1apfA1 GLY 15 HA3 0.02 0.20 0.47 -0.51 4.01 4.20 1apfA1 ASN 16 H 0.02 0.64 -0.77 -0.55 8.53 7.87 1apfA1 ASN 16 HA 0.02 0.10 0.22 -0.75 4.76 4.34 1apfA1 ASN 16 HB2 0.01 0.15 0.01 -0.04 2.88 3.01 1apfA1 ASN 16 HB3 0.02 -0.16 -0.07 -0.04 2.79 2.54 1apfA1 ASN 16 HD21 0.01 0.57 0.23 -0.04 7.03 7.80 1apfA1 ASN 16 HD22 0.02 0.27 0.21 -0.04 7.74 8.19 1apfA1 THR 17 H 0.02 0.29 0.37 -0.55 8.28 8.41 1apfA1 THR 17 HA 0.03 0.17 0.73 -0.75 4.39 4.57 1apfA1 THR 17 HB 0.02 -0.02 0.17 -0.04 4.32 4.45 1apfA1 THR 17 HG23 0.02 0.01 -0.01 -0.04 1.22 1.19 1apfA1 LEU 18 H 0.03 0.33 -0.50 -0.55 8.37 7.68 1apfA1 LEU 18 HA 0.04 0.26 0.31 -0.75 4.35 4.21 1apfA1 LEU 18 HB2 0.03 0.02 -0.02 -0.04 1.64 1.62 1apfA1 LEU 18 HB3 0.03 -0.04 0.12 -0.04 1.64 1.72 1apfA1 LEU 18 HG 0.02 0.07 -0.41 -0.04 1.64 1.29 1apfA1 LEU 18 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1apfA1 LEU 18 HD23 0.03 -0.00 -0.25 -0.04 0.89 0.62 1apfA1 SER 19 H 0.05 0.18 -0.38 -0.55 8.46 7.76 1apfA1 SER 19 HA 0.05 0.13 0.51 -0.75 4.49 4.43 1apfA1 SER 19 HB2 0.04 0.02 -0.01 -0.04 3.95 3.96 1apfA1 SER 19 HB3 0.03 -0.00 0.11 -0.04 3.93 4.02 1apfA1 GLY 20 H 0.09 0.43 -0.61 -0.55 8.43 7.80 1apfA1 GLY 20 HA2 0.22 -0.05 0.70 -0.51 4.01 4.37 1apfA1 GLY 20 HA3 0.17 -0.02 0.10 -0.51 4.01 3.75 1apfA1 ILE 21 H 0.51 0.42 0.27 -0.55 8.25 8.90 1apfA1 ILE 21 HA 0.09 0.24 1.09 -0.75 4.18 4.85 1apfA1 ILE 21 HB 0.35 -0.07 -0.05 -0.04 1.89 2.08 1apfA1 ILE 21 HG12 0.45 -0.14 -0.18 -0.04 1.49 1.58 1apfA1 ILE 21 HG13 0.47 0.00 -0.13 -0.04 1.21 1.51 1apfA1 ILE 21 HG23 -0.22 0.09 -0.04 -0.04 0.93 0.72 1apfA1 ILE 21 HD13 0.12 0.04 -0.28 -0.04 0.88 0.72 1apfA1 LEU 22 H -0.09 0.53 0.28 -0.55 8.37 8.54 1apfA1 LEU 22 HA 0.06 0.06 0.46 -0.75 4.35 4.18 1apfA1 LEU 22 HB2 0.03 0.13 -0.11 -0.04 1.64 1.64 1apfA1 LEU 22 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.54 1apfA1 LEU 22 HG -0.13 -0.03 0.19 -0.04 1.64 1.63 1apfA1 LEU 22 HD13 -0.06 0.02 -0.17 -0.04 0.93 0.69 1apfA1 LEU 22 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 1apfA1 TRP 23 H 0.22 0.41 -0.23 -0.55 7.97 7.82 1apfA1 TRP 23 HA 0.05 0.10 0.98 -0.75 4.62 4.99 1apfA1 TRP 23 HB2 0.04 0.17 0.06 -0.04 3.23 3.46 1apfA1 TRP 23 HB3 0.07 -0.01 -0.05 -0.04 3.23 3.19 1apfA1 TRP 23 HD1 -0.50 -0.04 -0.24 -0.04 7.22 6.39 1apfA1 TRP 23 HE1 -5.03 -0.05 -0.19 -0.04 10.20 4.88 1apfA1 TRP 23 HE3 0.19 -0.07 -0.08 -0.04 7.59 7.59 1apfA1 TRP 23 HZ2 -0.40 -0.00 -0.08 -0.04 7.44 6.92 1apfA1 TRP 23 HZ3 0.23 0.02 -0.04 -0.04 7.13 7.30 1apfA1 TRP 23 HH2 -0.05 -0.00 -0.03 -0.04 7.19 7.06 1apfA1 PHE 24 H 0.60 0.23 0.07 -0.55 8.34 8.68 1apfA1 PHE 24 HA 0.17 0.12 0.53 -0.75 4.62 4.68 1apfA1 PHE 24 HB2 0.07 0.02 0.15 -0.04 3.15 3.34 1apfA1 PHE 24 HB3 0.10 -0.00 0.21 -0.04 3.06 3.33 1apfA1 PHE 24 HD2 -0.06 -0.06 -0.12 -0.04 7.28 7.00 1apfA1 PHE 24 HE2 -0.06 0.08 -0.04 -0.04 7.38 7.31 1apfA1 PHE 24 HZ -0.06 -0.02 -0.05 -0.04 7.32 7.15 1apfA1 TYR 25 H 0.62 0.42 -0.37 -0.55 8.29 8.41 1apfA1 TYR 25 HA 0.17 0.22 0.94 -0.75 4.56 5.13 1apfA1 TYR 25 HB2 0.04 0.07 -0.07 -0.04 3.06 3.07 1apfA1 TYR 25 HB3 -0.06 -0.10 -0.34 -0.04 2.98 2.44 1apfA1 TYR 25 HD2 0.13 -0.08 -0.30 -0.04 7.15 6.86 1apfA1 TYR 25 HE2 0.04 -0.00 -0.03 -0.04 6.85 6.82 1apfA1 PRO 26 HA 0.33 0.11 0.37 -0.51 4.44 4.74 1apfA1 PRO 26 HB2 0.07 0.03 0.03 -0.04 2.28 2.37 1apfA1 PRO 26 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 1apfA1 PRO 26 HG2 0.02 0.02 0.01 -0.04 2.03 2.03 1apfA1 PRO 26 HG3 -0.03 0.05 0.05 -0.04 2.03 2.06 1apfA1 PRO 26 HD2 -0.24 0.10 0.22 -0.04 3.68 3.72 1apfA1 PRO 26 HD3 -0.05 0.19 0.10 -0.04 3.65 3.86 1apfA1 SER 27 H 0.13 0.08 -0.51 -0.55 8.46 7.61 1apfA1 SER 27 HA -0.06 0.15 0.60 -0.75 4.49 4.43 1apfA1 SER 27 HB2 -0.05 0.02 0.06 -0.04 3.95 3.95 1apfA1 SER 27 HB3 0.02 -0.02 -0.02 -0.04 3.93 3.87 1apfA1 GLY 28 H -0.23 0.37 -0.53 -0.55 8.43 7.49 1apfA1 GLY 28 HA2 -2.48 0.00 0.26 -0.51 4.01 1.28 1apfA1 GLY 28 HA3 -0.81 0.09 0.71 -0.51 4.01 3.49 1apfA1 CYS 29 H -0.35 0.14 0.06 -0.55 8.50 7.81 1apfA1 CYS 29 HA -0.33 0.14 0.59 -0.75 4.58 4.23 1apfA1 CYS 29 HB2 -0.13 0.13 -0.14 -0.04 2.97 2.78 1apfA1 CYS 29 HB3 -0.12 0.01 0.00 -0.04 2.97 2.82 1apfA1 PRO 30 HA -0.86 0.10 0.52 -0.51 4.44 3.69 1apfA1 PRO 30 HB2 -1.03 0.07 -0.00 -0.04 2.28 1.27 1apfA1 PRO 30 HB3 -2.86 0.02 0.01 -0.04 2.02 -0.85 1apfA1 PRO 30 HG2 -1.76 0.05 -0.16 -0.04 2.03 0.11 1apfA1 PRO 30 HG3 -3.89 0.06 -0.05 -0.04 2.03 -1.89 1apfA1 PRO 30 HD2 -1.92 0.03 0.11 -0.04 3.68 1.86 1apfA1 PRO 30 HD3 -1.52 0.14 0.06 -0.04 3.65 2.29 1apfA1 SER 31 H -0.33 0.10 0.09 -0.55 8.46 7.77 1apfA1 SER 31 HA -0.08 0.03 0.40 -0.75 4.49 4.08 1apfA1 SER 31 HB2 -0.07 0.00 0.14 -0.04 3.95 3.98 1apfA1 SER 31 HB3 -0.05 0.01 0.15 -0.04 3.93 3.99 1apfA1 GLY 32 H -0.02 0.18 0.27 -0.55 8.43 8.32 1apfA1 GLY 32 HA2 -0.08 -0.03 0.34 -0.51 4.01 3.72 1apfA1 GLY 32 HA3 -0.08 0.13 0.78 -0.51 4.01 4.33 1apfA1 TRP 33 H 0.16 0.47 0.12 -0.55 7.97 8.17 1apfA1 TRP 33 HA -0.03 0.40 1.04 -0.75 4.62 5.27 1apfA1 TRP 33 HB2 -0.37 0.06 0.01 -0.04 3.23 2.88 1apfA1 TRP 33 HB3 -0.13 -0.21 0.13 -0.04 3.23 2.98 1apfA1 TRP 33 HD1 -0.39 0.10 -0.64 -0.04 7.22 6.25 1apfA1 TRP 33 HE1 -0.05 0.01 -0.18 -0.04 10.20 9.94 1apfA1 TRP 33 HE3 0.23 -0.10 -0.31 -0.04 7.59 7.37 1apfA1 TRP 33 HZ2 0.45 0.01 -0.12 -0.04 7.44 7.74 1apfA1 TRP 33 HZ3 0.32 -0.09 -0.23 -0.04 7.13 7.09 1apfA1 TRP 33 HH2 0.28 0.02 -0.13 -0.04 7.19 7.32 1apfA1 HIS 34 H 0.25 0.28 0.25 -0.55 8.41 8.64 1apfA1 HIS 34 HA 0.00 0.14 0.71 -0.75 4.63 4.72 1apfA1 HIS 34 HB2 -0.02 0.06 -0.36 -0.04 3.26 2.90 1apfA1 HIS 34 HB3 -0.00 0.07 0.01 -0.04 3.20 3.24 1apfA1 HIS 34 HD2 -0.03 0.02 0.04 -0.04 6.97 6.96 1apfA1 HIS 34 HE1 -0.01 -0.03 0.03 -0.04 7.75 7.69 1apfA1 ASN 35 H 0.13 -0.00 0.10 -0.55 8.53 8.21 1apfA1 ASN 35 HA 0.12 -0.01 0.40 -0.75 4.76 4.52 1apfA1 ASN 35 HB2 -0.09 -0.03 -0.12 -0.04 2.88 2.59 1apfA1 ASN 35 HB3 -0.09 0.23 0.06 -0.04 2.79 2.94 1apfA1 ASN 35 HD21 0.11 -0.02 -0.09 -0.04 7.03 6.98 1apfA1 ASN 35 HD22 0.13 0.35 -0.28 -0.04 7.74 7.90 1apfA1 CYS 36 H 0.12 0.46 0.41 -0.55 8.50 8.94 1apfA1 CYS 36 HA 0.08 0.19 0.74 -0.75 4.58 4.83 1apfA1 CYS 36 HB2 0.12 0.04 -0.24 -0.04 2.97 2.85 1apfA1 CYS 36 HB3 0.19 -0.19 -0.55 -0.04 2.97 2.37 1apfA1 LYS 37 H 0.09 0.80 0.36 -0.55 8.42 9.11 1apfA1 LYS 37 HA -0.11 -0.03 1.03 -0.75 4.32 4.45 1apfA1 LYS 37 HB2 0.04 0.03 0.06 -0.04 1.87 1.97 1apfA1 LYS 37 HB3 0.08 0.26 0.35 -0.04 1.79 2.43 1apfA1 LYS 37 HG2 0.04 -0.25 -0.25 -0.04 1.46 0.95 1apfA1 LYS 37 HG3 -0.01 -0.01 -0.06 -0.04 1.46 1.34 1apfA1 LYS 37 HD2 0.05 0.23 -0.04 -0.04 1.69 1.89 1apfA1 LYS 37 HD3 0.05 -0.00 -0.37 -0.04 1.68 1.32 1apfA1 LYS 37 HE2 0.09 0.03 -0.28 -0.04 2.99 2.79 1apfA1 LYS 37 HE3 0.12 0.00 -0.16 -0.04 2.99 2.91 1apfA1 ALA 38 H -0.35 0.21 0.06 -0.55 8.40 7.77 1apfA1 ALA 38 HA 0.05 0.15 0.57 -0.75 4.34 4.35 1apfA1 ALA 38 HB3 -0.06 0.03 0.11 -0.04 1.41 1.44 1apfA1 HIS 39 H -0.08 0.05 -1.17 -0.55 8.41 6.66 1apfA1 HIS 39 HA 0.08 0.20 0.71 -0.75 4.63 4.86 1apfA1 HIS 39 HB2 0.04 -0.00 -0.10 -0.04 3.26 3.17 1apfA1 HIS 39 HB3 0.03 0.02 0.08 -0.04 3.20 3.29 1apfA1 HIS 39 HD2 0.04 0.05 -0.07 -0.04 6.97 6.94 1apfA1 HIS 39 HE1 0.04 0.04 -0.09 -0.04 7.75 7.70 1apfA1 GLY 40 H 0.16 0.30 0.04 -0.55 8.43 8.39 1apfA1 GLY 40 HA2 -0.13 0.13 0.23 -0.51 4.01 3.74 1apfA1 GLY 40 HA3 -0.05 0.05 0.81 -0.51 4.01 4.32 1apfA1 PRO 41 HA -0.05 0.16 0.32 -0.51 4.44 4.36 1apfA1 PRO 41 HB2 -0.06 -0.18 0.12 -0.04 2.28 2.12 1apfA1 PRO 41 HB3 -0.02 0.08 0.11 -0.04 2.02 2.15 1apfA1 PRO 41 HG2 -0.05 0.22 -0.15 -0.04 2.03 2.01 1apfA1 PRO 41 HG3 -0.00 0.04 0.02 -0.04 2.03 2.04 1apfA1 PRO 41 HD2 0.05 0.12 0.48 -0.04 3.68 4.29 1apfA1 PRO 41 HD3 0.03 0.09 0.19 -0.04 3.65 3.93 1apfA1 ASN 42 H -0.13 0.19 0.15 -0.55 8.53 8.19 1apfA1 ASN 42 HA -0.40 0.20 0.66 -0.75 4.76 4.47 1apfA1 ASN 42 HB2 -0.13 0.00 0.05 -0.04 2.88 2.76 1apfA1 ASN 42 HB3 -0.19 0.03 0.11 -0.04 2.79 2.70 1apfA1 ASN 42 HD21 -0.11 0.00 0.01 -0.04 7.03 6.90 1apfA1 ASN 42 HD22 -0.09 0.03 -0.00 -0.04 7.74 7.63 1apfA1 ILE 43 H -0.15 -0.02 -0.25 -0.55 8.25 7.29 1apfA1 ILE 43 HA -0.22 0.25 0.77 -0.75 4.18 4.23 1apfA1 ILE 43 HB -0.03 0.03 0.07 -0.04 1.89 1.91 1apfA1 ILE 43 HG12 -0.07 0.06 -0.10 -0.04 1.49 1.34 1apfA1 ILE 43 HG13 -0.08 -0.18 -0.02 -0.04 1.21 0.89 1apfA1 ILE 43 HG23 0.05 0.01 0.07 -0.04 0.93 1.02 1apfA1 ILE 43 HD13 -0.02 0.01 0.00 -0.04 0.88 0.84 1apfA1 GLY 44 H -0.36 0.08 -1.33 -0.55 8.43 6.27 1apfA1 GLY 44 HA2 -0.28 0.10 0.26 -0.51 4.01 3.58 1apfA1 GLY 44 HA3 -0.04 0.02 0.37 -0.51 4.01 3.85 1apfA1 TRP 45 H 0.12 0.38 0.24 -0.55 7.97 8.15 1apfA1 TRP 45 HA 0.03 0.14 0.18 -0.75 4.62 4.22 1apfA1 TRP 45 HB2 0.10 -0.08 -0.09 -0.04 3.23 3.11 1apfA1 TRP 45 HB3 0.04 0.04 0.03 -0.04 3.23 3.30 1apfA1 TRP 45 HD1 0.12 0.03 0.22 -0.04 7.22 7.55 1apfA1 TRP 45 HE1 0.03 0.26 0.16 -0.04 10.20 10.60 1apfA1 TRP 45 HE3 0.01 0.01 0.03 -0.04 7.59 7.60 1apfA1 TRP 45 HZ2 -0.00 0.06 0.01 -0.04 7.44 7.47 1apfA1 TRP 45 HZ3 0.01 -0.01 -0.06 -0.04 7.13 7.04 1apfA1 TRP 45 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 1apfA1 CYS 46 H 0.19 0.67 0.50 -0.55 8.50 9.31 1apfA1 CYS 46 HA 0.19 0.20 0.81 -0.75 4.58 5.02 1apfA1 CYS 46 HB2 0.10 -0.03 0.21 -0.04 2.97 3.21 1apfA1 CYS 46 HB3 0.12 0.03 -0.21 -0.04 2.97 2.86 1apfA1 CYS 47 H 0.35 0.89 0.33 -0.55 8.50 9.52 1apfA1 CYS 47 HA 0.25 -0.11 0.69 -0.75 4.58 4.66 1apfA1 CYS 47 HB2 0.54 0.18 0.01 -0.04 2.97 3.66 1apfA1 CYS 47 HB3 0.47 -0.16 0.22 -0.04 2.97 3.45 1apfA1 LYS 48 H 0.47 0.12 0.19 -0.55 8.42 8.64 1apfA1 LYS 48 HA 0.48 0.03 0.66 -0.75 4.32 4.75 1apfA1 LYS 48 HB2 0.09 0.05 0.20 -0.04 1.87 2.16 1apfA1 LYS 48 HB3 0.17 0.05 -0.12 -0.04 1.79 1.85 1apfA1 LYS 48 HG2 0.00 0.04 -0.30 -0.04 1.46 1.16 1apfA1 LYS 48 HG3 0.06 0.06 -0.06 -0.04 1.46 1.48 1apfA1 LYS 48 HD2 0.18 -0.14 -0.40 -0.04 1.69 1.29 1apfA1 LYS 48 HD3 0.18 -0.28 -0.07 -0.04 1.68 1.47 1apfA1 LYS 48 HE2 0.11 -0.03 -0.06 -0.04 2.99 2.97 1apfA1 LYS 48 HE3 0.20 0.16 -0.19 -0.04 2.99 3.13 1apfA1 LYS 49 H -0.23 0.14 0.04 -0.55 8.42 7.82 1apfA1 LYS 49 HA -0.93 0.32 0.60 -0.75 4.32 3.55 1apfA1 LYS 49 HB2 -0.38 -0.01 0.08 -0.04 1.87 1.52 1apfA1 LYS 49 HB3 -0.45 0.05 0.07 -0.04 1.79 1.43 1apfA1 LYS 49 HG2 -1.85 0.08 -0.12 -0.04 1.46 -0.47 1apfA1 LYS 49 HG3 -1.45 -0.07 -0.12 -0.04 1.46 -0.22 1apfA1 LYS 49 HD2 -0.22 -0.01 -0.03 -0.04 1.69 1.39 1apfA1 LYS 49 HD3 -0.30 0.01 -0.01 -0.04 1.68 1.34 1apfA1 LYS 49 HE2 0.03 0.02 -0.08 -0.04 2.99 2.93 1apfA1 LYS 49 HE3 0.23 -0.00 -0.08 -0.04 2.99 3.10