============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 18 1.040 -9.568 -2.398 4.651 -99.200 -91.000 TRP6 18 1.020 -8.739 -3.110 2.514 -99.200 -91.000 PHE 26 1.000 2.913 2.894 -9.274 -99.200 -91.000 TYR 29 0.840 -1.630 1.622 -4.081 -99.200 -91.000 TYR 30 0.840 -9.839 1.619 -2.719 -99.200 -91.000 HIS 33 0.900 -1.388 -1.094 7.714 -99.200 -91.000 TYR 40 0.840 -4.660 -2.504 -9.231 -99.200 -91.000 HIS 42 0.900 -14.948 1.270 -0.376 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwvA13 GLY 1 HA2 0.01 -0.09 0.17 -0.51 4.01 3.59 2dwvA13 GLY 1 HA3 0.01 -0.02 0.11 -0.51 4.01 3.60 2dwvA13 SER 2 H 0.01 0.09 0.03 -0.55 8.46 8.05 2dwvA13 SER 2 HA 0.00 0.10 0.69 -0.75 4.49 4.54 2dwvA13 SER 2 HB2 0.00 -0.03 0.11 -0.04 3.95 4.00 2dwvA13 SER 2 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 2dwvA13 SER 3 H 0.00 0.24 0.14 -0.55 8.46 8.30 2dwvA13 SER 3 HA 0.01 0.11 0.78 -0.75 4.49 4.63 2dwvA13 SER 3 HB2 0.01 -0.00 0.04 -0.04 3.95 3.95 2dwvA13 SER 3 HB3 0.01 0.02 0.00 -0.04 3.93 3.92 2dwvA13 GLY 4 H 0.00 0.33 0.16 -0.55 8.43 8.38 2dwvA13 GLY 4 HA2 -0.00 0.09 0.44 -0.51 4.01 4.03 2dwvA13 GLY 4 HA3 -0.00 0.04 0.30 -0.51 4.01 3.84 2dwvA13 SER 5 H -0.01 0.35 0.23 -0.55 8.46 8.49 2dwvA13 SER 5 HA -0.01 0.11 0.43 -0.75 4.49 4.27 2dwvA13 SER 5 HB2 -0.00 -0.03 -0.11 -0.04 3.95 3.77 2dwvA13 SER 5 HB3 -0.00 -0.05 0.14 -0.04 3.93 3.98 2dwvA13 SER 6 H -0.02 0.23 0.11 -0.55 8.46 8.23 2dwvA13 SER 6 HA -0.02 0.16 0.74 -0.75 4.49 4.61 2dwvA13 SER 6 HB2 -0.05 0.00 0.01 -0.04 3.95 3.87 2dwvA13 SER 6 HB3 -0.05 0.01 0.15 -0.04 3.93 4.00 2dwvA13 GLY 7 H -0.01 0.06 -0.02 -0.55 8.43 7.91 2dwvA13 GLY 7 HA2 -0.01 0.03 0.27 -0.51 4.01 3.80 2dwvA13 GLY 7 HA3 -0.01 0.25 0.84 -0.51 4.01 4.58 2dwvA13 PRO 8 HA 0.02 0.09 0.53 -0.51 4.44 4.56 2dwvA13 PRO 8 HB2 0.02 0.05 -0.02 -0.04 2.28 2.28 2dwvA13 PRO 8 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2dwvA13 PRO 8 HG2 0.01 0.07 0.12 -0.04 2.03 2.19 2dwvA13 PRO 8 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2dwvA13 PRO 8 HD2 -0.00 0.22 0.29 -0.04 3.68 4.14 2dwvA13 PRO 8 HD3 0.00 0.09 0.20 -0.04 3.65 3.90 2dwvA13 LEU 9 H 0.01 0.32 0.06 -0.55 8.37 8.22 2dwvA13 LEU 9 HA 0.06 0.06 0.43 -0.75 4.35 4.15 2dwvA13 LEU 9 HB2 0.06 0.05 0.07 -0.04 1.64 1.78 2dwvA13 LEU 9 HB3 0.06 0.14 0.00 -0.04 1.64 1.80 2dwvA13 LEU 9 HG 0.02 -0.08 -0.04 -0.04 1.64 1.49 2dwvA13 LEU 9 HD13 0.02 0.01 -0.15 -0.04 0.93 0.77 2dwvA13 LEU 9 HD23 0.03 0.01 -0.13 -0.04 0.89 0.75 2dwvA13 GLU 10 H 0.03 0.18 0.14 -0.55 8.60 8.40 2dwvA13 GLU 10 HA -0.06 0.19 0.77 -0.75 4.29 4.45 2dwvA13 GLU 10 HB2 -0.28 0.01 -0.05 -0.04 2.09 1.72 2dwvA13 GLU 10 HB3 -0.22 -0.04 0.02 -0.04 1.99 1.72 2dwvA13 GLU 10 HG2 -0.19 0.05 -0.11 -0.04 2.34 2.05 2dwvA13 GLU 10 HG3 -0.08 0.18 -0.38 -0.04 2.34 2.02 2dwvA13 ARG 11 H -0.08 0.19 -0.01 -0.55 8.46 8.00 2dwvA13 ARG 11 HA -0.00 0.18 0.77 -0.75 4.34 4.53 2dwvA13 ARG 11 HB2 -0.02 -0.01 0.18 -0.04 1.90 2.01 2dwvA13 ARG 11 HB3 -0.01 0.02 0.13 -0.04 1.80 1.90 2dwvA13 ARG 11 HG2 0.00 0.10 -0.15 -0.04 1.67 1.58 2dwvA13 ARG 11 HG3 -0.01 -0.06 -0.30 -0.04 1.67 1.25 2dwvA13 ARG 11 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.13 2dwvA13 ARG 11 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2dwvA13 GLU 12 H -0.05 0.28 -0.02 -0.55 8.60 8.27 2dwvA13 GLU 12 HA -0.02 0.12 0.65 -0.75 4.29 4.29 2dwvA13 GLU 12 HB2 -0.30 0.03 -0.04 -0.04 2.09 1.74 2dwvA13 GLU 12 HB3 -0.06 -0.04 0.10 -0.04 1.99 1.96 2dwvA13 GLU 12 HG2 -0.07 0.12 -0.01 -0.04 2.34 2.34 2dwvA13 GLU 12 HG3 -0.13 -0.22 -0.46 -0.04 2.34 1.48 2dwvA13 GLY 13 H 0.03 0.07 0.08 -0.55 8.43 8.07 2dwvA13 GLY 13 HA2 0.10 0.14 0.61 -0.51 4.01 4.35 2dwvA13 GLY 13 HA3 0.07 0.02 0.35 -0.51 4.01 3.93 2dwvA13 LEU 14 H 0.08 0.16 0.14 -0.55 8.37 8.21 2dwvA13 LEU 14 HA -0.03 0.21 0.81 -0.75 4.35 4.58 2dwvA13 LEU 14 HB2 0.11 -0.05 -0.01 -0.04 1.64 1.65 2dwvA13 LEU 14 HB3 0.13 0.11 -0.09 -0.04 1.64 1.75 2dwvA13 LEU 14 HG 0.13 -0.03 -0.35 -0.04 1.64 1.36 2dwvA13 LEU 14 HD13 0.28 -0.01 -0.39 -0.04 0.93 0.76 2dwvA13 LEU 14 HD23 -0.44 0.01 -0.04 -0.04 0.89 0.38 2dwvA13 PRO 15 HA 0.04 0.10 0.39 -0.51 4.44 4.47 2dwvA13 PRO 15 HB2 0.11 0.09 -0.01 -0.04 2.28 2.42 2dwvA13 PRO 15 HB3 -0.01 0.03 0.06 -0.04 2.02 2.06 2dwvA13 PRO 15 HG2 0.06 -0.04 -0.03 -0.04 2.03 1.97 2dwvA13 PRO 15 HG3 -0.31 0.11 -0.01 -0.04 2.03 1.78 2dwvA13 PRO 15 HD2 -0.23 0.05 0.16 -0.04 3.68 3.62 2dwvA13 PRO 15 HD3 -0.20 0.20 0.13 -0.04 3.65 3.73 2dwvA13 PRO 16 HA 0.08 0.04 0.43 -0.51 4.44 4.47 2dwvA13 PRO 16 HB2 0.04 0.03 0.06 -0.04 2.28 2.38 2dwvA13 PRO 16 HB3 0.04 0.03 0.14 -0.04 2.02 2.19 2dwvA13 PRO 16 HG2 0.06 0.03 0.15 -0.04 2.03 2.23 2dwvA13 PRO 16 HG3 0.04 0.04 0.11 -0.04 2.03 2.18 2dwvA13 PRO 16 HD2 0.06 0.09 0.22 -0.04 3.68 4.02 2dwvA13 PRO 16 HD3 0.05 0.15 0.22 -0.04 3.65 4.02 2dwvA13 GLY 17 H 0.08 0.18 0.24 -0.55 8.43 8.38 2dwvA13 GLY 17 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.84 2dwvA13 GLY 17 HA3 0.02 0.12 0.69 -0.51 4.01 4.33 2dwvA13 TRP 18 H 0.29 0.50 -0.07 -0.55 7.97 8.15 2dwvA13 TRP 18 HA 0.05 0.11 0.92 -0.75 4.62 4.94 2dwvA13 TRP 18 HB2 -0.02 0.15 0.06 -0.04 3.23 3.37 2dwvA13 TRP 18 HB3 -0.02 0.00 -0.02 -0.04 3.23 3.15 2dwvA13 TRP 18 HD1 -0.01 0.04 -0.16 -0.04 7.22 7.05 2dwvA13 TRP 18 HE1 -0.02 0.03 -0.05 -0.04 10.20 10.12 2dwvA13 TRP 18 HE3 0.01 0.05 0.03 -0.04 7.59 7.65 2dwvA13 TRP 18 HZ2 -0.03 0.02 -0.03 -0.04 7.44 7.36 2dwvA13 TRP 18 HZ3 0.05 -0.03 -0.34 -0.04 7.13 6.76 2dwvA13 TRP 18 HH2 -0.02 0.01 -0.12 -0.04 7.19 7.01 2dwvA13 GLU 19 H 0.19 0.40 0.35 -0.55 8.60 9.00 2dwvA13 GLU 19 HA 0.13 0.17 0.82 -0.75 4.29 4.65 2dwvA13 GLU 19 HB2 0.09 0.04 -0.16 -0.04 2.09 2.02 2dwvA13 GLU 19 HB3 0.02 -0.06 0.03 -0.04 1.99 1.94 2dwvA13 GLU 19 HG2 0.00 -0.02 -0.10 -0.04 2.34 2.18 2dwvA13 GLU 19 HG3 0.01 0.02 -0.06 -0.04 2.34 2.27 2dwvA13 ARG 20 H 0.05 0.27 0.17 -0.55 8.46 8.40 2dwvA13 ARG 20 HA -0.08 0.21 0.98 -0.75 4.34 4.70 2dwvA13 ARG 20 HB2 0.21 0.02 -0.06 -0.04 1.90 2.03 2dwvA13 ARG 20 HB3 0.04 -0.04 0.09 -0.04 1.80 1.85 2dwvA13 ARG 20 HG2 -0.20 -0.03 -0.36 -0.04 1.67 1.04 2dwvA13 ARG 20 HG3 -0.58 0.07 -0.11 -0.04 1.67 1.01 2dwvA13 ARG 20 HD2 -0.08 0.01 -0.10 -0.04 3.22 3.00 2dwvA13 ARG 20 HD3 0.16 0.02 -0.09 -0.04 3.22 3.27 2dwvA13 VAL 21 H -0.47 0.75 0.26 -0.55 8.24 8.22 2dwvA13 VAL 21 HA -0.21 0.12 0.85 -0.75 4.13 4.13 2dwvA13 VAL 21 HB -1.59 -0.02 0.04 -0.04 2.12 0.51 2dwvA13 VAL 21 HG13 -0.19 -0.00 -0.18 -0.04 0.97 0.55 2dwvA13 VAL 21 HG23 -0.22 -0.00 -0.20 -0.04 0.95 0.49 2dwvA13 GLU 22 H -0.12 0.21 0.17 -0.55 8.60 8.32 2dwvA13 GLU 22 HA -0.07 0.18 0.92 -0.75 4.29 4.56 2dwvA13 GLU 22 HB2 -0.04 -0.03 0.16 -0.04 2.09 2.14 2dwvA13 GLU 22 HB3 -0.02 0.07 0.09 -0.04 1.99 2.09 2dwvA13 GLU 22 HG2 -0.07 0.04 -0.04 -0.04 2.34 2.23 2dwvA13 GLU 22 HG3 -0.08 -0.02 -0.14 -0.04 2.34 2.06 2dwvA13 SER 23 H 0.04 0.80 0.30 -0.55 8.46 9.05 2dwvA13 SER 23 HA 0.05 0.16 0.69 -0.75 4.49 4.64 2dwvA13 SER 23 HB2 0.26 -0.12 -0.14 -0.04 3.95 3.91 2dwvA13 SER 23 HB3 0.18 -0.16 0.12 -0.04 3.93 4.03 2dwvA13 SER 24 H 0.02 0.01 0.20 -0.55 8.46 8.15 2dwvA13 SER 24 HA -0.00 0.27 0.90 -0.75 4.49 4.90 2dwvA13 SER 24 HB2 -0.03 -0.05 0.15 -0.04 3.95 3.97 2dwvA13 SER 24 HB3 -0.02 0.07 0.07 -0.04 3.93 4.00 2dwvA13 GLU 25 H -0.12 0.00 0.18 -0.55 8.60 8.11 2dwvA13 GLU 25 HA -0.25 0.15 0.36 -0.75 4.29 3.80 2dwvA13 GLU 25 HB2 -0.28 -0.04 0.14 -0.04 2.09 1.87 2dwvA13 GLU 25 HB3 -1.04 0.02 0.01 -0.04 1.99 0.94 2dwvA13 GLU 25 HG2 -0.43 0.01 0.02 -0.04 2.34 1.89 2dwvA13 GLU 25 HG3 -0.50 0.05 0.10 -0.04 2.34 1.95 2dwvA13 PHE 26 H -0.01 -0.16 -0.39 -0.55 8.34 7.22 2dwvA13 PHE 26 HA 0.07 0.24 0.78 -0.75 4.62 4.96 2dwvA13 PHE 26 HB2 0.19 -0.03 -0.20 -0.04 3.15 3.07 2dwvA13 PHE 26 HB3 0.13 0.05 -0.03 -0.04 3.06 3.18 2dwvA13 PHE 26 HD2 0.08 0.01 -0.09 -0.04 7.28 7.24 2dwvA13 PHE 26 HE2 0.03 0.01 -0.06 -0.04 7.38 7.31 2dwvA13 PHE 26 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 2dwvA13 GLY 27 H 0.14 -0.11 -0.36 -0.55 8.43 7.56 2dwvA13 GLY 27 HA2 0.07 0.09 0.29 -0.51 4.01 3.96 2dwvA13 GLY 27 HA3 0.12 0.18 0.76 -0.51 4.01 4.56 2dwvA13 THR 28 H 0.18 0.38 0.09 -0.55 8.28 8.39 2dwvA13 THR 28 HA -0.03 0.21 0.71 -0.75 4.39 4.53 2dwvA13 THR 28 HB -0.02 -0.00 0.01 -0.04 4.32 4.26 2dwvA13 THR 28 HG23 -0.22 0.00 -0.11 -0.04 1.22 0.85 2dwvA13 TYR 29 H -0.37 0.59 0.31 -0.55 8.29 8.27 2dwvA13 TYR 29 HA -0.12 0.17 0.67 -0.75 4.56 4.53 2dwvA13 TYR 29 HB2 -0.19 0.07 0.07 -0.04 3.06 2.98 2dwvA13 TYR 29 HB3 -0.06 0.05 -0.16 -0.04 2.98 2.77 2dwvA13 TYR 29 HD2 -0.04 0.05 -0.30 -0.04 7.15 6.82 2dwvA13 TYR 29 HE2 -0.08 -0.04 -0.18 -0.04 6.85 6.51 2dwvA13 TYR 30 H 0.30 0.81 0.44 -0.55 8.29 9.30 2dwvA13 TYR 30 HA 0.10 0.17 1.10 -0.75 4.56 5.18 2dwvA13 TYR 30 HB2 0.29 0.01 0.05 -0.04 3.06 3.37 2dwvA13 TYR 30 HB3 0.39 0.05 0.10 -0.04 2.98 3.48 2dwvA13 TYR 30 HD2 0.08 0.05 -0.17 -0.04 7.15 7.07 2dwvA13 TYR 30 HE2 0.09 0.04 -0.30 -0.04 6.85 6.64 2dwvA13 VAL 31 H 0.27 0.65 0.34 -0.55 8.24 8.95 2dwvA13 VAL 31 HA -0.03 0.21 1.02 -0.75 4.13 4.58 2dwvA13 VAL 31 HB -0.10 -0.04 0.01 -0.04 2.12 1.95 2dwvA13 VAL 31 HG13 -0.26 0.00 -0.21 -0.04 0.97 0.46 2dwvA13 VAL 31 HG23 0.11 0.01 -0.27 -0.04 0.95 0.76 2dwvA13 ASP 32 H -0.41 0.68 0.28 -0.55 8.40 8.40 2dwvA13 ASP 32 HA -1.99 0.15 0.88 -0.75 4.63 2.92 2dwvA13 ASP 32 HB2 -0.64 0.12 0.09 -0.04 2.71 2.24 2dwvA13 ASP 32 HB3 -0.32 -0.10 0.29 -0.04 2.70 2.53 2dwvA13 HIS 33 H -0.56 0.37 0.19 -0.55 8.41 7.86 2dwvA13 HIS 33 HA -0.21 0.08 0.53 -0.75 4.63 4.27 2dwvA13 HIS 33 HB2 -0.25 0.29 0.23 -0.04 3.26 3.49 2dwvA13 HIS 33 HB3 -0.15 0.01 0.06 -0.04 3.20 3.08 2dwvA13 HIS 33 HD2 -0.12 0.09 -0.01 -0.04 6.97 6.89 2dwvA13 HIS 33 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.63 2dwvA13 THR 34 H -0.25 0.02 -0.24 -0.55 8.28 7.26 2dwvA13 THR 34 HA -0.04 0.14 0.44 -0.75 4.39 4.18 2dwvA13 THR 34 HB -0.05 -0.03 0.07 -0.04 4.32 4.28 2dwvA13 THR 34 HG23 0.00 0.02 0.00 -0.04 1.22 1.21 2dwvA13 ASN 35 H -0.13 0.01 -0.12 -0.55 8.53 7.75 2dwvA13 ASN 35 HA -0.04 0.23 0.76 -0.75 4.76 4.96 2dwvA13 ASN 35 HB2 -0.03 -0.06 -0.00 -0.04 2.88 2.75 2dwvA13 ASN 35 HB3 -0.02 0.03 0.08 -0.04 2.79 2.84 2dwvA13 ASN 35 HD21 0.01 -0.05 -0.10 -0.04 7.03 6.85 2dwvA13 ASN 35 HD22 0.02 0.05 -0.12 -0.04 7.74 7.64 2dwvA13 LYS 36 H -0.14 0.15 -0.16 -0.55 8.42 7.71 2dwvA13 LYS 36 HA -0.18 0.07 0.34 -0.75 4.32 3.80 2dwvA13 LYS 36 HB2 -0.07 0.11 -0.02 -0.04 1.87 1.85 2dwvA13 LYS 36 HB3 -0.09 -0.05 0.15 -0.04 1.79 1.75 2dwvA13 LYS 36 HG2 -0.06 0.07 -0.15 -0.04 1.46 1.28 2dwvA13 LYS 36 HG3 -0.05 -0.02 -0.06 -0.04 1.46 1.30 2dwvA13 LYS 36 HD2 -0.09 -0.04 -0.00 -0.04 1.69 1.51 2dwvA13 LYS 36 HD3 -0.20 -0.01 0.02 -0.04 1.68 1.46 2dwvA13 LYS 36 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2dwvA13 LYS 36 HE3 0.05 -0.05 0.00 -0.04 2.99 2.94 2dwvA13 ARG 37 H -0.17 0.19 0.07 -0.55 8.46 7.99 2dwvA13 ARG 37 HA -0.08 0.17 0.83 -0.75 4.34 4.52 2dwvA13 ARG 37 HB2 -0.02 -0.10 0.01 -0.04 1.90 1.75 2dwvA13 ARG 37 HB3 -0.01 0.07 -0.01 -0.04 1.80 1.81 2dwvA13 ARG 37 HG2 -0.04 0.20 -0.26 -0.04 1.67 1.52 2dwvA13 ARG 37 HG3 -0.04 -0.09 -0.31 -0.04 1.67 1.19 2dwvA13 ARG 37 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 2dwvA13 ARG 37 HD3 0.02 -0.05 -0.05 -0.04 3.22 3.10 2dwvA13 ALA 38 H -0.09 0.20 0.17 -0.55 8.40 8.13 2dwvA13 ALA 38 HA -0.00 0.20 0.91 -0.75 4.34 4.69 2dwvA13 ALA 38 HB3 -0.25 0.00 0.05 -0.04 1.41 1.17 2dwvA13 GLN 39 H 0.15 0.77 0.40 -0.55 8.47 9.25 2dwvA13 GLN 39 HA -0.06 0.14 0.85 -0.75 4.36 4.53 2dwvA13 GLN 39 HB2 0.14 -0.05 0.08 -0.04 2.15 2.29 2dwvA13 GLN 39 HB3 0.14 0.06 -0.18 -0.04 2.02 1.99 2dwvA13 GLN 39 HG2 0.48 -0.01 -0.12 -0.04 2.40 2.71 2dwvA13 GLN 39 HG3 0.29 0.09 -0.07 -0.04 2.39 2.66 2dwvA13 GLN 39 HE21 -0.19 0.54 -0.26 -0.04 6.97 7.02 2dwvA13 GLN 39 HE22 -0.16 -0.09 -0.17 -0.04 7.69 7.23 2dwvA13 TYR 40 H 0.20 0.18 0.15 -0.55 8.29 8.28 2dwvA13 TYR 40 HA 0.21 0.15 0.73 -0.75 4.56 4.90 2dwvA13 TYR 40 HB2 0.10 -0.00 0.13 -0.04 3.06 3.24 2dwvA13 TYR 40 HB3 0.11 0.06 0.25 -0.04 2.98 3.37 2dwvA13 TYR 40 HD2 0.08 0.09 0.07 -0.04 7.15 7.34 2dwvA13 TYR 40 HE2 0.02 0.02 -0.01 -0.04 6.85 6.83 2dwvA13 ARG 41 H 0.29 0.17 -0.26 -0.55 8.46 8.11 2dwvA13 ARG 41 HA 0.24 0.15 0.62 -0.75 4.34 4.60 2dwvA13 ARG 41 HB2 0.03 -0.00 0.07 -0.04 1.90 1.95 2dwvA13 ARG 41 HB3 0.11 0.10 0.01 -0.04 1.80 1.98 2dwvA13 ARG 41 HG2 0.04 -0.04 -0.09 -0.04 1.67 1.53 2dwvA13 ARG 41 HG3 0.02 0.04 -0.05 -0.04 1.67 1.64 2dwvA13 ARG 41 HD2 0.09 0.07 -0.05 -0.04 3.22 3.29 2dwvA13 ARG 41 HD3 0.17 -0.17 -0.18 -0.04 3.22 3.01 2dwvA13 HIS 42 H -0.04 0.10 0.04 -0.55 8.41 7.96 2dwvA13 HIS 42 HA -1.21 0.10 0.26 -0.75 4.63 3.03 2dwvA13 HIS 42 HB2 -0.24 -0.05 0.03 -0.04 3.26 2.96 2dwvA13 HIS 42 HB3 -0.26 -0.02 -0.12 -0.04 3.20 2.76 2dwvA13 HIS 42 HD2 -0.19 -0.04 -0.09 -0.04 6.97 6.60 2dwvA13 HIS 42 HE1 -0.15 0.01 -0.05 -0.04 7.75 7.51 2dwvA13 PRO 43 HA -0.71 0.07 0.46 -0.51 4.44 3.76 2dwvA13 PRO 43 HB2 -1.66 0.03 0.01 -0.04 2.28 0.62 2dwvA13 PRO 43 HB3 -3.31 0.02 0.05 -0.04 2.02 -1.25 2dwvA13 PRO 43 HG2 -1.10 0.04 0.11 -0.04 2.03 1.03 2dwvA13 PRO 43 HG3 -1.61 0.02 0.05 -0.04 2.03 0.45 2dwvA13 PRO 43 HD2 -1.98 0.10 0.11 -0.04 3.68 1.87 2dwvA13 PRO 43 HD3 -1.30 0.14 0.13 -0.04 3.65 2.59 2dwvA13 SER 44 H -0.24 0.29 0.19 -0.55 8.46 8.16 2dwvA13 SER 44 HA -0.09 0.00 0.20 -0.75 4.49 3.85 2dwvA13 SER 44 HB2 -0.08 -0.00 0.05 -0.04 3.95 3.88 2dwvA13 SER 44 HB3 -0.06 -0.00 -0.02 -0.04 3.93 3.81 2dwvA13 GLY 45 H -0.16 0.11 -0.34 -0.55 8.43 7.49 2dwvA13 GLY 45 HA2 -0.08 0.11 0.43 -0.51 4.01 3.97 2dwvA13 GLY 45 HA3 -0.04 0.12 0.33 -0.51 4.01 3.92 2dwvA13 PRO 46 HA 0.18 0.07 0.44 -0.51 4.44 4.62 2dwvA13 PRO 46 HB2 0.08 0.01 0.02 -0.04 2.28 2.36 2dwvA13 PRO 46 HB3 0.11 0.03 0.09 -0.04 2.02 2.20 2dwvA13 PRO 46 HG2 0.03 0.03 -0.04 -0.04 2.03 2.01 2dwvA13 PRO 46 HG3 0.03 0.03 0.04 -0.04 2.03 2.09 2dwvA13 PRO 46 HD2 -0.00 0.17 0.22 -0.04 3.68 4.02 2dwvA13 PRO 46 HD3 -0.01 0.14 0.15 -0.04 3.65 3.89 2dwvA13 SER 47 H 0.03 0.36 -0.25 -0.55 8.46 8.06 2dwvA13 SER 47 HA 0.04 0.08 0.27 -0.75 4.49 4.13 2dwvA13 SER 47 HB2 0.03 -0.02 -0.16 -0.04 3.95 3.76 2dwvA13 SER 47 HB3 0.02 -0.08 0.09 -0.04 3.93 3.93 2dwvA13 SER 48 H 0.02 0.09 0.11 -0.55 8.46 8.13 2dwvA13 SER 48 HA 0.00 0.21 0.78 -0.75 4.49 4.73 2dwvA13 SER 48 HB2 0.01 0.01 0.01 -0.04 3.95 3.94 2dwvA13 SER 48 HB3 0.01 0.05 -0.03 -0.04 3.93 3.92 2dwvA13 GLY 49 H 0.01 0.16 0.02 -0.55 8.43 8.08 2dwvA13 GLY 49 HA2 0.01 0.09 0.16 -0.51 4.01 3.77 2dwvA13 GLY 49 HA3 0.01 0.17 0.23 -0.51 4.01 3.91