============================================================================= 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 41.197 -1.228 3.013 -99.200 -91.000 TRP6 23 1.020 43.265 -1.465 4.027 -99.200 -91.000 PHE 24 1.000 47.226 3.779 -0.094 -99.200 -91.000 TYR 25 0.840 46.476 -5.408 1.453 -99.200 -91.000 TRP 33 1.040 39.396 -4.615 5.342 -99.200 -91.000 TRP6 33 1.020 38.597 -2.473 5.639 -99.200 -91.000 HIS 34 0.900 32.658 -9.715 0.031 -99.200 -91.000 HIS 39 0.900 31.080 -0.718 -9.945 -99.200 -91.000 TRP 45 1.040 41.819 -2.547 -5.245 -99.200 -91.000 TRP6 45 1.020 41.248 -3.263 -7.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apfA17 GLY 1 HA2 -0.47 -0.07 0.18 -0.51 4.01 3.14 1apfA17 GLY 1 HA3 -0.66 0.11 0.15 -0.51 4.01 3.10 1apfA17 VAL 2 H -0.26 0.08 0.12 -0.55 8.24 7.62 1apfA17 VAL 2 HA -0.09 0.21 0.74 -0.75 4.13 4.24 1apfA17 VAL 2 HB -0.09 -0.07 0.07 -0.04 2.12 2.00 1apfA17 VAL 2 HG13 -0.04 0.07 -0.00 -0.04 0.97 0.96 1apfA17 VAL 2 HG23 -0.11 -0.00 -0.00 -0.04 0.95 0.80 1apfA17 PRO 3 HA 0.04 0.21 0.81 -0.51 4.44 4.99 1apfA17 PRO 3 HB2 0.03 -0.08 0.09 -0.04 2.28 2.28 1apfA17 PRO 3 HB3 0.04 0.09 0.21 -0.04 2.02 2.32 1apfA17 PRO 3 HG2 0.00 -0.02 0.16 -0.04 2.03 2.13 1apfA17 PRO 3 HG3 0.01 0.03 0.12 -0.04 2.03 2.15 1apfA17 PRO 3 HD2 -0.03 0.04 0.31 -0.04 3.68 3.96 1apfA17 PRO 3 HD3 -0.01 0.23 0.24 -0.04 3.65 4.06 1apfA17 CYS 4 H 0.05 0.19 -0.02 -0.55 8.50 8.17 1apfA17 CYS 4 HA 0.02 0.15 0.75 -0.75 4.58 4.75 1apfA17 CYS 4 HB2 0.04 0.10 -0.03 -0.04 2.97 3.04 1apfA17 CYS 4 HB3 0.01 0.05 -0.04 -0.04 2.97 2.95 1apfA17 LEU 5 H 0.03 0.17 0.16 -0.55 8.37 8.19 1apfA17 LEU 5 HA 0.04 0.12 0.79 -0.75 4.35 4.55 1apfA17 LEU 5 HB2 0.03 -0.10 0.11 -0.04 1.64 1.64 1apfA17 LEU 5 HB3 0.03 0.10 0.01 -0.04 1.64 1.74 1apfA17 LEU 5 HG 0.03 0.14 -0.05 -0.04 1.64 1.71 1apfA17 LEU 5 HD13 0.04 0.01 -0.15 -0.04 0.93 0.79 1apfA17 LEU 5 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.84 1apfA17 CYS 6 H 0.05 0.09 -0.01 -0.55 8.50 8.08 1apfA17 CYS 6 HA 0.05 0.29 0.78 -0.75 4.58 4.95 1apfA17 CYS 6 HB2 0.05 0.05 0.01 -0.04 2.97 3.04 1apfA17 CYS 6 HB3 0.04 -0.00 -0.66 -0.04 2.97 2.31 1apfA17 ASP 7 H 0.01 0.42 0.21 -0.55 8.40 8.50 1apfA17 ASP 7 HA 0.18 0.13 0.41 -0.75 4.63 4.60 1apfA17 ASP 7 HB2 0.21 0.04 0.13 -0.04 2.71 3.05 1apfA17 ASP 7 HB3 -0.15 -0.12 0.24 -0.04 2.70 2.62 1apfA17 SER 8 H 0.05 -0.03 -0.66 -0.55 8.46 7.28 1apfA17 SER 8 HA 0.05 0.18 0.58 -0.75 4.49 4.54 1apfA17 SER 8 HB2 0.04 0.03 0.02 -0.04 3.95 3.99 1apfA17 SER 8 HB3 0.04 -0.05 -0.01 -0.04 3.93 3.86 1apfA17 ASP 9 H 0.06 0.48 -0.64 -0.55 8.40 7.76 1apfA17 ASP 9 HA 0.03 0.01 0.53 -0.75 4.63 4.45 1apfA17 ASP 9 HB2 0.04 -0.27 -0.19 -0.04 2.71 2.26 1apfA17 ASP 9 HB3 0.05 0.12 0.13 -0.04 2.70 2.97 1apfA17 GLY 10 H 0.03 0.36 0.08 -0.55 8.43 8.35 1apfA17 GLY 10 HA2 0.03 0.11 0.40 -0.51 4.01 4.03 1apfA17 GLY 10 HA3 0.02 0.01 0.30 -0.51 4.01 3.84 1apfA17 PRO 11 HA 0.01 0.13 0.40 -0.51 4.44 4.47 1apfA17 PRO 11 HB2 0.01 0.01 0.20 -0.04 2.28 2.45 1apfA17 PRO 11 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1apfA17 PRO 11 HG2 0.01 0.03 -0.03 -0.04 2.03 2.00 1apfA17 PRO 11 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1apfA17 PRO 11 HD2 0.02 0.08 0.12 -0.04 3.68 3.86 1apfA17 PRO 11 HD3 0.01 0.12 0.15 -0.04 3.65 3.88 1apfA17 ARG 12 H 0.02 0.61 -0.96 -0.55 8.46 7.58 1apfA17 ARG 12 HA 0.01 0.17 0.82 -0.75 4.34 4.59 1apfA17 ARG 12 HB2 0.01 -0.10 -0.16 -0.04 1.90 1.62 1apfA17 ARG 12 HB3 0.02 0.02 -0.08 -0.04 1.80 1.71 1apfA17 ARG 12 HG2 0.01 0.04 0.03 -0.04 1.67 1.71 1apfA17 ARG 12 HG3 0.01 0.01 -0.02 -0.04 1.67 1.62 1apfA17 ARG 12 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 1apfA17 ARG 12 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.14 1apfA17 PRO 13 HA 0.01 0.04 0.35 -0.51 4.44 4.33 1apfA17 PRO 13 HB2 0.01 0.13 0.03 -0.04 2.28 2.40 1apfA17 PRO 13 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 1apfA17 PRO 13 HG2 0.01 0.00 0.02 -0.04 2.03 2.02 1apfA17 PRO 13 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1apfA17 PRO 13 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 1apfA17 PRO 13 HD3 0.01 0.16 0.14 -0.04 3.65 3.91 1apfA17 ARG 14 H 0.01 0.09 0.18 -0.55 8.46 8.19 1apfA17 ARG 14 HA 0.02 0.06 0.51 -0.75 4.34 4.17 1apfA17 ARG 14 HB2 0.01 0.01 0.10 -0.04 1.90 1.98 1apfA17 ARG 14 HB3 0.01 0.04 0.16 -0.04 1.80 1.97 1apfA17 ARG 14 HG2 0.01 -0.05 0.15 -0.04 1.67 1.73 1apfA17 ARG 14 HG3 0.00 0.04 -0.10 -0.04 1.67 1.57 1apfA17 ARG 14 HD2 0.00 0.03 0.02 -0.04 3.22 3.22 1apfA17 ARG 14 HD3 0.00 0.01 0.05 -0.04 3.22 3.24 1apfA17 GLY 15 H 0.01 0.17 0.09 -0.55 8.43 8.16 1apfA17 GLY 15 HA2 0.01 0.04 0.28 -0.51 4.01 3.83 1apfA17 GLY 15 HA3 0.01 0.18 0.66 -0.51 4.01 4.35 1apfA17 ASN 16 H 0.01 0.27 -0.59 -0.55 8.53 7.67 1apfA17 ASN 16 HA 0.01 0.02 0.28 -0.75 4.76 4.31 1apfA17 ASN 16 HB2 0.01 -0.01 0.03 -0.04 2.88 2.87 1apfA17 ASN 16 HB3 0.01 -0.04 -0.05 -0.04 2.79 2.67 1apfA17 ASN 16 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.89 1apfA17 ASN 16 HD22 0.01 -0.06 -0.00 -0.04 7.74 7.64 1apfA17 THR 17 H 0.02 0.10 -0.29 -0.55 8.28 7.55 1apfA17 THR 17 HA 0.01 0.17 0.57 -0.75 4.39 4.39 1apfA17 THR 17 HB 0.01 0.09 -0.19 -0.04 4.32 4.19 1apfA17 THR 17 HG23 0.02 -0.03 -0.18 -0.04 1.22 0.99 1apfA17 LEU 18 H 0.02 0.21 0.02 -0.55 8.37 8.07 1apfA17 LEU 18 HA 0.03 0.15 0.78 -0.75 4.35 4.56 1apfA17 LEU 18 HB2 0.02 -0.00 0.24 -0.04 1.64 1.86 1apfA17 LEU 18 HB3 0.03 0.06 0.14 -0.04 1.64 1.83 1apfA17 LEU 18 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 1apfA17 LEU 18 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1apfA17 LEU 18 HD23 0.01 0.04 -0.22 -0.04 0.89 0.68 1apfA17 SER 19 H 0.04 0.34 -0.04 -0.55 8.46 8.26 1apfA17 SER 19 HA 0.04 0.13 0.56 -0.75 4.49 4.46 1apfA17 SER 19 HB2 0.05 0.01 0.07 -0.04 3.95 4.05 1apfA17 SER 19 HB3 0.05 -0.01 0.14 -0.04 3.93 4.07 1apfA17 GLY 20 H 0.08 0.18 -0.38 -0.55 8.43 7.76 1apfA17 GLY 20 HA2 0.17 -0.09 0.34 -0.51 4.01 3.93 1apfA17 GLY 20 HA3 0.20 0.28 0.72 -0.51 4.01 4.71 1apfA17 ILE 21 H 0.52 0.64 0.26 -0.55 8.25 9.12 1apfA17 ILE 21 HA 0.07 0.15 0.62 -0.75 4.18 4.27 1apfA17 ILE 21 HB 0.48 -0.09 -0.14 -0.04 1.89 2.10 1apfA17 ILE 21 HG12 0.37 -0.18 -0.52 -0.04 1.49 1.11 1apfA17 ILE 21 HG13 0.46 0.02 -0.16 -0.04 1.21 1.48 1apfA17 ILE 21 HG23 -0.35 0.09 -0.33 -0.04 0.93 0.30 1apfA17 ILE 21 HD13 0.07 0.09 -0.10 -0.04 0.88 0.90 1apfA17 LEU 22 H -0.14 0.73 0.12 -0.55 8.37 8.53 1apfA17 LEU 22 HA 0.01 -0.05 0.49 -0.75 4.35 4.04 1apfA17 LEU 22 HB2 -0.04 -0.01 0.01 -0.04 1.64 1.56 1apfA17 LEU 22 HB3 -0.16 0.04 0.23 -0.04 1.64 1.71 1apfA17 LEU 22 HG -0.23 -0.08 -0.32 -0.04 1.64 0.97 1apfA17 LEU 22 HD13 0.10 0.05 -0.19 -0.04 0.93 0.85 1apfA17 LEU 22 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 1apfA17 TRP 23 H 0.18 0.59 0.12 -0.55 7.97 8.31 1apfA17 TRP 23 HA -0.12 0.11 1.05 -0.75 4.62 4.91 1apfA17 TRP 23 HB2 -0.05 0.15 0.15 -0.04 3.23 3.44 1apfA17 TRP 23 HB3 -0.08 -0.04 0.04 -0.04 3.23 3.11 1apfA17 TRP 23 HD1 -0.59 0.02 -0.19 -0.04 7.22 6.42 1apfA17 TRP 23 HE1 -3.94 -0.03 -0.21 -0.04 10.20 5.98 1apfA17 TRP 23 HE3 -0.23 -0.09 0.00 -0.04 7.59 7.23 1apfA17 TRP 23 HZ2 -0.45 0.01 -0.08 -0.04 7.44 6.88 1apfA17 TRP 23 HZ3 -0.25 0.01 -0.03 -0.04 7.13 6.82 1apfA17 TRP 23 HH2 -0.25 0.00 -0.03 -0.04 7.19 6.88 1apfA17 PHE 24 H 0.42 0.21 0.12 -0.55 8.34 8.54 1apfA17 PHE 24 HA 0.18 0.14 0.52 -0.75 4.62 4.71 1apfA17 PHE 24 HB2 0.07 0.01 0.15 -0.04 3.15 3.34 1apfA17 PHE 24 HB3 0.20 -0.01 0.21 -0.04 3.06 3.43 1apfA17 PHE 24 HD2 -0.01 -0.03 -0.14 -0.04 7.28 7.06 1apfA17 PHE 24 HE2 -0.05 0.04 -0.02 -0.04 7.38 7.31 1apfA17 PHE 24 HZ -0.05 -0.02 -0.02 -0.04 7.32 7.19 1apfA17 TYR 25 H 0.67 0.31 -0.39 -0.55 8.29 8.32 1apfA17 TYR 25 HA 0.18 0.24 1.00 -0.75 4.56 5.22 1apfA17 TYR 25 HB2 0.05 0.09 -0.11 -0.04 3.06 3.05 1apfA17 TYR 25 HB3 -0.03 -0.13 -0.42 -0.04 2.98 2.36 1apfA17 TYR 25 HD2 0.05 0.15 -0.47 -0.04 7.15 6.84 1apfA17 TYR 25 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1apfA17 PRO 26 HA 0.32 0.14 0.38 -0.51 4.44 4.76 1apfA17 PRO 26 HB2 0.05 0.03 0.03 -0.04 2.28 2.35 1apfA17 PRO 26 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 1apfA17 PRO 26 HG2 -0.09 0.01 0.04 -0.04 2.03 1.94 1apfA17 PRO 26 HG3 -0.07 0.06 0.07 -0.04 2.03 2.04 1apfA17 PRO 26 HD2 -0.31 0.06 0.24 -0.04 3.68 3.64 1apfA17 PRO 26 HD3 0.03 0.26 0.18 -0.04 3.65 4.08 1apfA17 SER 27 H -0.01 0.08 -0.37 -0.55 8.46 7.61 1apfA17 SER 27 HA -0.07 0.13 0.51 -0.75 4.49 4.31 1apfA17 SER 27 HB2 -0.07 0.03 0.05 -0.04 3.95 3.91 1apfA17 SER 27 HB3 -0.08 -0.01 0.01 -0.04 3.93 3.80 1apfA17 GLY 28 H -0.11 0.39 -0.69 -0.55 8.43 7.47 1apfA17 GLY 28 HA2 -2.44 0.02 0.25 -0.51 4.01 1.33 1apfA17 GLY 28 HA3 -0.76 0.11 0.81 -0.51 4.01 3.66 1apfA17 CYS 29 H -0.29 0.17 0.06 -0.55 8.50 7.90 1apfA17 CYS 29 HA -0.24 0.15 0.70 -0.75 4.58 4.44 1apfA17 CYS 29 HB2 -0.08 0.13 -0.12 -0.04 2.97 2.86 1apfA17 CYS 29 HB3 -0.13 0.02 0.04 -0.04 2.97 2.86 1apfA17 PRO 30 HA -0.36 0.11 0.52 -0.51 4.44 4.20 1apfA17 PRO 30 HB2 -1.05 0.06 0.01 -0.04 2.28 1.25 1apfA17 PRO 30 HB3 -2.64 0.02 0.01 -0.04 2.02 -0.63 1apfA17 PRO 30 HG2 -1.98 0.04 -0.19 -0.04 2.03 -0.14 1apfA17 PRO 30 HG3 -4.47 0.08 -0.06 -0.04 2.03 -2.45 1apfA17 PRO 30 HD2 -1.82 0.03 0.13 -0.04 3.68 1.98 1apfA17 PRO 30 HD3 -1.63 0.12 0.09 -0.04 3.65 2.18 1apfA17 SER 31 H -0.12 0.11 0.09 -0.55 8.46 8.00 1apfA17 SER 31 HA 0.01 0.01 0.38 -0.75 4.49 4.13 1apfA17 SER 31 HB2 0.01 0.01 0.17 -0.04 3.95 4.10 1apfA17 SER 31 HB3 0.02 0.03 0.07 -0.04 3.93 4.01 1apfA17 GLY 32 H 0.04 0.16 0.27 -0.55 8.43 8.35 1apfA17 GLY 32 HA2 -0.04 -0.03 0.33 -0.51 4.01 3.76 1apfA17 GLY 32 HA3 -0.06 0.15 0.79 -0.51 4.01 4.38 1apfA17 TRP 33 H 0.22 0.44 0.16 -0.55 7.97 8.24 1apfA17 TRP 33 HA -0.04 0.29 1.00 -0.75 4.62 5.11 1apfA17 TRP 33 HB2 -0.33 0.06 0.01 -0.04 3.23 2.93 1apfA17 TRP 33 HB3 -0.13 -0.20 0.12 -0.04 3.23 2.98 1apfA17 TRP 33 HD1 -0.36 0.09 -0.78 -0.04 7.22 6.12 1apfA17 TRP 33 HE1 -0.17 0.03 -0.21 -0.04 10.20 9.81 1apfA17 TRP 33 HE3 0.15 -0.14 -0.30 -0.04 7.59 7.26 1apfA17 TRP 33 HZ2 0.35 0.03 -0.13 -0.04 7.44 7.64 1apfA17 TRP 33 HZ3 0.30 -0.09 -0.25 -0.04 7.13 7.04 1apfA17 TRP 33 HH2 0.29 0.05 -0.16 -0.04 7.19 7.33 1apfA17 HIS 34 H 0.24 0.30 0.21 -0.55 8.41 8.61 1apfA17 HIS 34 HA 0.02 0.16 0.73 -0.75 4.63 4.79 1apfA17 HIS 34 HB2 -0.01 0.05 -0.34 -0.04 3.26 2.92 1apfA17 HIS 34 HB3 -0.00 0.02 0.03 -0.04 3.20 3.20 1apfA17 HIS 34 HD2 -0.02 0.02 0.04 -0.04 6.97 6.97 1apfA17 HIS 34 HE1 -0.01 -0.02 0.04 -0.04 7.75 7.72 1apfA17 ASN 35 H 0.12 0.01 0.04 -0.55 8.53 8.16 1apfA17 ASN 35 HA 0.12 -0.01 0.40 -0.75 4.76 4.52 1apfA17 ASN 35 HB2 -0.09 -0.03 -0.13 -0.04 2.88 2.59 1apfA17 ASN 35 HB3 -0.09 0.20 -0.04 -0.04 2.79 2.82 1apfA17 ASN 35 HD21 0.11 -0.07 -0.06 -0.04 7.03 6.96 1apfA17 ASN 35 HD22 0.19 0.53 -0.07 -0.04 7.74 8.35 1apfA17 CYS 36 H 0.14 0.50 0.42 -0.55 8.50 9.01 1apfA17 CYS 36 HA 0.08 0.22 0.85 -0.75 4.58 4.98 1apfA17 CYS 36 HB2 0.12 0.15 -0.13 -0.04 2.97 3.06 1apfA17 CYS 36 HB3 0.19 -0.22 -0.47 -0.04 2.97 2.43 1apfA17 LYS 37 H 0.11 0.69 0.32 -0.55 8.42 8.98 1apfA17 LYS 37 HA -0.06 -0.07 0.95 -0.75 4.32 4.39 1apfA17 LYS 37 HB2 0.07 -0.05 0.06 -0.04 1.87 1.91 1apfA17 LYS 37 HB3 0.10 0.23 0.43 -0.04 1.79 2.51 1apfA17 LYS 37 HG2 0.05 -0.19 -0.33 -0.04 1.46 0.95 1apfA17 LYS 37 HG3 0.04 -0.10 -0.11 -0.04 1.46 1.25 1apfA17 LYS 37 HD2 0.05 -0.04 -0.68 -0.04 1.69 0.98 1apfA17 LYS 37 HD3 0.06 0.04 -0.14 -0.04 1.68 1.60 1apfA17 LYS 37 HE2 0.06 0.03 0.03 -0.04 2.99 3.07 1apfA17 LYS 37 HE3 0.06 -0.07 0.09 -0.04 2.99 3.04 1apfA17 ALA 38 H -0.34 0.23 0.08 -0.55 8.40 7.83 1apfA17 ALA 38 HA 0.02 0.14 0.56 -0.75 4.34 4.30 1apfA17 ALA 38 HB3 -0.16 0.03 0.08 -0.04 1.41 1.32 1apfA17 HIS 39 H -0.14 -0.00 -0.88 -0.55 8.41 6.84 1apfA17 HIS 39 HA 0.07 0.20 0.74 -0.75 4.63 4.89 1apfA17 HIS 39 HB2 0.05 0.00 0.01 -0.04 3.26 3.28 1apfA17 HIS 39 HB3 0.04 0.03 0.11 -0.04 3.20 3.33 1apfA17 HIS 39 HD2 0.04 0.05 -0.02 -0.04 6.97 7.00 1apfA17 HIS 39 HE1 0.04 0.04 -0.08 -0.04 7.75 7.71 1apfA17 GLY 40 H 0.17 0.17 -0.22 -0.55 8.43 8.00 1apfA17 GLY 40 HA2 -0.10 0.13 0.23 -0.51 4.01 3.76 1apfA17 GLY 40 HA3 -0.03 0.02 0.64 -0.51 4.01 4.14 1apfA17 PRO 41 HA -0.06 0.16 0.37 -0.51 4.44 4.40 1apfA17 PRO 41 HB2 -0.06 -0.16 0.16 -0.04 2.28 2.19 1apfA17 PRO 41 HB3 -0.02 0.09 0.13 -0.04 2.02 2.17 1apfA17 PRO 41 HG2 -0.07 0.14 -0.17 -0.04 2.03 1.90 1apfA17 PRO 41 HG3 -0.01 0.02 0.02 -0.04 2.03 2.01 1apfA17 PRO 41 HD2 0.03 0.08 0.44 -0.04 3.68 4.19 1apfA17 PRO 41 HD3 0.03 0.06 0.24 -0.04 3.65 3.93 1apfA17 ASN 42 H -0.14 0.17 0.16 -0.55 8.53 8.18 1apfA17 ASN 42 HA -0.47 0.22 0.73 -0.75 4.76 4.49 1apfA17 ASN 42 HB2 -0.17 0.01 0.07 -0.04 2.88 2.75 1apfA17 ASN 42 HB3 -0.14 0.01 0.04 -0.04 2.79 2.66 1apfA17 ASN 42 HD21 -0.11 -0.01 -0.03 -0.04 7.03 6.84 1apfA17 ASN 42 HD22 -0.12 0.01 0.02 -0.04 7.74 7.61 1apfA17 ILE 43 H -0.14 -0.04 -0.15 -0.55 8.25 7.37 1apfA17 ILE 43 HA -0.15 0.20 0.59 -0.75 4.18 4.07 1apfA17 ILE 43 HB -0.02 0.04 0.17 -0.04 1.89 2.03 1apfA17 ILE 43 HG12 -0.06 -0.16 0.07 -0.04 1.49 1.30 1apfA17 ILE 43 HG13 -0.03 0.13 -0.12 -0.04 1.21 1.15 1apfA17 ILE 43 HG23 -0.07 -0.01 -0.01 -0.04 0.93 0.80 1apfA17 ILE 43 HD13 -0.01 0.01 0.02 -0.04 0.88 0.85 1apfA17 GLY 44 H -0.27 0.07 -1.56 -0.55 8.43 6.13 1apfA17 GLY 44 HA2 -0.06 0.03 0.33 -0.51 4.01 3.79 1apfA17 GLY 44 HA3 0.13 0.05 0.47 -0.51 4.01 4.16 1apfA17 TRP 45 H 0.33 0.35 0.24 -0.55 7.97 8.35 1apfA17 TRP 45 HA 0.06 0.20 0.36 -0.75 4.62 4.48 1apfA17 TRP 45 HB2 0.11 -0.09 -0.08 -0.04 3.23 3.13 1apfA17 TRP 45 HB3 0.06 0.04 0.01 -0.04 3.23 3.29 1apfA17 TRP 45 HD1 0.15 -0.01 0.21 -0.04 7.22 7.53 1apfA17 TRP 45 HE1 0.07 0.26 0.19 -0.04 10.20 10.67 1apfA17 TRP 45 HE3 0.03 0.03 0.02 -0.04 7.59 7.63 1apfA17 TRP 45 HZ2 0.02 0.08 0.02 -0.04 7.44 7.52 1apfA17 TRP 45 HZ3 0.02 -0.02 -0.03 -0.04 7.13 7.06 1apfA17 TRP 45 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 1apfA17 CYS 46 H 0.19 0.41 0.32 -0.55 8.50 8.87 1apfA17 CYS 46 HA 0.17 0.07 0.83 -0.75 4.58 4.90 1apfA17 CYS 46 HB2 0.08 0.07 0.05 -0.04 2.97 3.13 1apfA17 CYS 46 HB3 0.11 -0.10 0.10 -0.04 2.97 3.04 1apfA17 CYS 47 H 0.33 0.82 0.31 -0.55 8.50 9.42 1apfA17 CYS 47 HA 0.25 -0.12 0.82 -0.75 4.58 4.78 1apfA17 CYS 47 HB2 0.47 0.18 0.04 -0.04 2.97 3.62 1apfA17 CYS 47 HB3 0.44 -0.19 0.21 -0.04 2.97 3.39 1apfA17 LYS 48 H 0.44 0.09 0.15 -0.55 8.42 8.55 1apfA17 LYS 48 HA 0.42 0.04 0.71 -0.75 4.32 4.74 1apfA17 LYS 48 HB2 0.07 0.01 0.11 -0.04 1.87 2.02 1apfA17 LYS 48 HB3 0.16 0.14 -0.14 -0.04 1.79 1.91 1apfA17 LYS 48 HG2 -0.01 0.09 -0.34 -0.04 1.46 1.16 1apfA17 LYS 48 HG3 0.05 0.07 -0.08 -0.04 1.46 1.46 1apfA17 LYS 48 HD2 0.16 -0.07 -0.43 -0.04 1.69 1.31 1apfA17 LYS 48 HD3 0.17 -0.37 -0.10 -0.04 1.68 1.34 1apfA17 LYS 48 HE2 0.21 0.29 -0.17 -0.04 2.99 3.28 1apfA17 LYS 48 HE3 0.09 -0.08 -0.12 -0.04 2.99 2.85 1apfA17 LYS 49 H -0.23 0.17 0.04 -0.55 8.42 7.85 1apfA17 LYS 49 HA -0.73 0.35 0.73 -0.75 4.32 3.92 1apfA17 LYS 49 HB2 -0.45 -0.02 0.06 -0.04 1.87 1.42 1apfA17 LYS 49 HB3 -0.45 0.05 0.07 -0.04 1.79 1.42 1apfA17 LYS 49 HG2 -2.08 0.13 -0.15 -0.04 1.46 -0.68 1apfA17 LYS 49 HG3 -1.97 -0.06 -0.16 -0.04 1.46 -0.78 1apfA17 LYS 49 HD2 -0.31 -0.02 -0.03 -0.04 1.69 1.29 1apfA17 LYS 49 HD3 -0.40 0.02 -0.01 -0.04 1.68 1.25 1apfA17 LYS 49 HE2 -0.19 0.04 -0.11 -0.04 2.99 2.68 1apfA17 LYS 49 HE3 0.23 -0.01 -0.09 -0.04 2.99 3.09