============================================================================= 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 -9.146 -2.354 4.391 -99.200 -91.000 TRP6 18 1.020 -8.378 -3.118 2.248 -99.200 -91.000 PHE 26 1.000 3.117 2.794 -9.052 -99.200 -91.000 TYR 29 0.840 -1.732 1.696 -4.704 -99.200 -91.000 TYR 30 0.840 -9.503 1.624 -2.989 -99.200 -91.000 HIS 33 0.900 -1.202 -0.527 7.629 -99.200 -91.000 TYR 40 0.840 -4.697 -2.110 -9.385 -99.200 -91.000 HIS 42 0.900 -14.874 0.929 -0.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwvA9 GLY 1 HA2 -0.00 -0.05 0.19 -0.51 4.01 3.64 2dwvA9 GLY 1 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.59 2dwvA9 SER 2 H -0.00 0.09 0.04 -0.55 8.46 8.04 2dwvA9 SER 2 HA -0.00 0.10 0.23 -0.75 4.49 4.07 2dwvA9 SER 2 HB2 -0.00 -0.00 0.03 -0.04 3.95 3.93 2dwvA9 SER 2 HB3 -0.01 0.03 0.14 -0.04 3.93 4.06 2dwvA9 SER 3 H -0.00 0.35 -0.77 -0.55 8.46 7.49 2dwvA9 SER 3 HA -0.00 0.07 0.65 -0.75 4.49 4.46 2dwvA9 SER 3 HB2 -0.00 -0.06 0.01 -0.04 3.95 3.86 2dwvA9 SER 3 HB3 -0.00 0.06 0.14 -0.04 3.93 4.09 2dwvA9 GLY 4 H -0.00 0.60 -0.02 -0.55 8.43 8.47 2dwvA9 GLY 4 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.83 2dwvA9 GLY 4 HA3 -0.00 0.09 0.30 -0.51 4.01 3.88 2dwvA9 SER 5 H -0.00 0.08 0.12 -0.55 8.46 8.11 2dwvA9 SER 5 HA -0.01 0.09 0.57 -0.75 4.49 4.39 2dwvA9 SER 5 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 2dwvA9 SER 5 HB3 -0.01 0.03 -0.00 -0.04 3.93 3.91 2dwvA9 SER 6 H -0.01 0.08 0.07 -0.55 8.46 8.05 2dwvA9 SER 6 HA -0.01 0.10 0.57 -0.75 4.49 4.40 2dwvA9 SER 6 HB2 -0.01 0.13 -0.24 -0.04 3.95 3.79 2dwvA9 SER 6 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 2dwvA9 GLY 7 H -0.01 0.36 0.25 -0.55 8.43 8.48 2dwvA9 GLY 7 HA2 -0.01 0.08 0.50 -0.51 4.01 4.07 2dwvA9 GLY 7 HA3 -0.02 0.11 0.30 -0.51 4.01 3.90 2dwvA9 PRO 8 HA -0.02 0.06 0.55 -0.51 4.44 4.52 2dwvA9 PRO 8 HB2 -0.02 0.13 0.08 -0.04 2.28 2.43 2dwvA9 PRO 8 HB3 -0.02 -0.02 0.15 -0.04 2.02 2.09 2dwvA9 PRO 8 HG2 -0.03 0.04 0.16 -0.04 2.03 2.16 2dwvA9 PRO 8 HG3 -0.02 0.04 0.13 -0.04 2.03 2.13 2dwvA9 PRO 8 HD2 -0.02 0.17 0.27 -0.04 3.68 4.06 2dwvA9 PRO 8 HD3 -0.02 0.10 0.21 -0.04 3.65 3.90 2dwvA9 LEU 9 H -0.04 0.24 0.07 -0.55 8.37 8.10 2dwvA9 LEU 9 HA -0.04 0.07 0.47 -0.75 4.35 4.10 2dwvA9 LEU 9 HB2 -0.06 0.02 0.10 -0.04 1.64 1.66 2dwvA9 LEU 9 HB3 -0.04 -0.06 -0.04 -0.04 1.64 1.46 2dwvA9 LEU 9 HG -0.04 -0.02 -0.17 -0.04 1.64 1.36 2dwvA9 LEU 9 HD13 -0.08 0.04 -0.08 -0.04 0.93 0.76 2dwvA9 LEU 9 HD23 -0.06 -0.02 -0.23 -0.04 0.89 0.53 2dwvA9 GLU 10 H -0.06 0.10 0.08 -0.55 8.60 8.17 2dwvA9 GLU 10 HA -0.05 0.20 0.70 -0.75 4.29 4.39 2dwvA9 GLU 10 HB2 -0.05 0.01 0.09 -0.04 2.09 2.10 2dwvA9 GLU 10 HB3 -0.05 -0.10 0.10 -0.04 1.99 1.90 2dwvA9 GLU 10 HG2 -0.03 0.02 -0.14 -0.04 2.34 2.15 2dwvA9 GLU 10 HG3 -0.03 0.01 -0.02 -0.04 2.34 2.26 2dwvA9 ARG 11 H -0.06 0.11 -0.04 -0.55 8.46 7.92 2dwvA9 ARG 11 HA -0.25 0.17 0.56 -0.75 4.34 4.06 2dwvA9 ARG 11 HB2 -0.07 0.02 0.14 -0.04 1.90 1.94 2dwvA9 ARG 11 HB3 -0.11 0.09 -0.07 -0.04 1.80 1.67 2dwvA9 ARG 11 HG2 -0.05 -0.08 -0.09 -0.04 1.67 1.42 2dwvA9 ARG 11 HG3 -0.03 -0.01 0.04 -0.04 1.67 1.64 2dwvA9 ARG 11 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2dwvA9 ARG 11 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.14 2dwvA9 GLU 12 H -0.09 0.08 -0.07 -0.55 8.60 7.97 2dwvA9 GLU 12 HA -0.00 0.07 0.54 -0.75 4.29 4.14 2dwvA9 GLU 12 HB2 -0.01 0.11 0.03 -0.04 2.09 2.18 2dwvA9 GLU 12 HB3 0.00 -0.08 0.17 -0.04 1.99 2.04 2dwvA9 GLU 12 HG2 -0.02 0.00 0.01 -0.04 2.34 2.29 2dwvA9 GLU 12 HG3 -0.04 -0.08 0.02 -0.04 2.34 2.21 2dwvA9 GLY 13 H 0.03 0.03 0.11 -0.55 8.43 8.05 2dwvA9 GLY 13 HA2 0.08 0.05 0.39 -0.51 4.01 4.02 2dwvA9 GLY 13 HA3 0.05 0.02 0.31 -0.51 4.01 3.88 2dwvA9 LEU 14 H 0.08 0.02 0.11 -0.55 8.37 8.03 2dwvA9 LEU 14 HA -0.02 0.12 0.38 -0.75 4.35 4.08 2dwvA9 LEU 14 HB2 0.10 -0.05 0.01 -0.04 1.64 1.66 2dwvA9 LEU 14 HB3 0.11 0.08 -0.06 -0.04 1.64 1.73 2dwvA9 LEU 14 HG 0.07 -0.02 -0.02 -0.04 1.64 1.63 2dwvA9 LEU 14 HD13 0.25 -0.02 -0.24 -0.04 0.93 0.89 2dwvA9 LEU 14 HD23 -0.51 0.01 -0.02 -0.04 0.89 0.33 2dwvA9 PRO 15 HA 0.05 0.12 0.38 -0.51 4.44 4.48 2dwvA9 PRO 15 HB2 0.13 0.07 -0.06 -0.04 2.28 2.38 2dwvA9 PRO 15 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2dwvA9 PRO 15 HG2 -0.03 -0.06 0.00 -0.04 2.03 1.90 2dwvA9 PRO 15 HG3 -0.22 0.15 0.08 -0.04 2.03 2.00 2dwvA9 PRO 15 HD2 -0.27 0.01 0.18 -0.04 3.68 3.56 2dwvA9 PRO 15 HD3 -0.15 0.20 0.16 -0.04 3.65 3.81 2dwvA9 PRO 16 HA 0.07 0.06 0.47 -0.51 4.44 4.53 2dwvA9 PRO 16 HB2 0.03 0.02 0.07 -0.04 2.28 2.37 2dwvA9 PRO 16 HB3 0.04 0.03 0.13 -0.04 2.02 2.18 2dwvA9 PRO 16 HG2 0.05 0.02 0.17 -0.04 2.03 2.24 2dwvA9 PRO 16 HG3 0.04 0.04 0.11 -0.04 2.03 2.17 2dwvA9 PRO 16 HD2 0.06 0.09 0.22 -0.04 3.68 4.01 2dwvA9 PRO 16 HD3 0.05 0.16 0.21 -0.04 3.65 4.03 2dwvA9 GLY 17 H 0.08 0.21 0.29 -0.55 8.43 8.46 2dwvA9 GLY 17 HA2 -0.03 -0.01 0.35 -0.51 4.01 3.81 2dwvA9 GLY 17 HA3 0.04 0.13 0.77 -0.51 4.01 4.45 2dwvA9 TRP 18 H 0.29 0.48 0.15 -0.55 7.97 8.33 2dwvA9 TRP 18 HA 0.07 0.17 1.05 -0.75 4.62 5.16 2dwvA9 TRP 18 HB2 -0.01 0.16 0.07 -0.04 3.23 3.41 2dwvA9 TRP 18 HB3 -0.00 -0.01 0.07 -0.04 3.23 3.25 2dwvA9 TRP 18 HD1 -0.00 0.02 -0.22 -0.04 7.22 6.98 2dwvA9 TRP 18 HE1 -0.01 0.00 -0.04 -0.04 10.20 10.11 2dwvA9 TRP 18 HE3 0.04 0.04 0.01 -0.04 7.59 7.63 2dwvA9 TRP 18 HZ2 -0.02 -0.00 -0.05 -0.04 7.44 7.32 2dwvA9 TRP 18 HZ3 0.06 -0.01 -0.34 -0.04 7.13 6.80 2dwvA9 TRP 18 HH2 -0.01 0.01 -0.16 -0.04 7.19 6.99 2dwvA9 GLU 19 H 0.34 0.45 0.39 -0.55 8.60 9.24 2dwvA9 GLU 19 HA 0.13 0.12 0.79 -0.75 4.29 4.58 2dwvA9 GLU 19 HB2 0.11 0.05 -0.27 -0.04 2.09 1.94 2dwvA9 GLU 19 HB3 0.08 -0.02 0.00 -0.04 1.99 2.01 2dwvA9 GLU 19 HG2 0.03 -0.03 -0.13 -0.04 2.34 2.17 2dwvA9 GLU 19 HG3 0.00 0.05 -0.22 -0.04 2.34 2.13 2dwvA9 ARG 20 H 0.05 0.21 0.17 -0.55 8.46 8.33 2dwvA9 ARG 20 HA -0.12 0.27 1.10 -0.75 4.34 4.84 2dwvA9 ARG 20 HB2 0.13 -0.03 -0.01 -0.04 1.90 1.95 2dwvA9 ARG 20 HB3 0.00 -0.05 0.15 -0.04 1.80 1.86 2dwvA9 ARG 20 HG2 -0.19 0.05 -0.21 -0.04 1.67 1.27 2dwvA9 ARG 20 HG3 -0.52 0.10 -0.01 -0.04 1.67 1.19 2dwvA9 ARG 20 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.10 2dwvA9 ARG 20 HD3 0.16 -0.01 -0.05 -0.04 3.22 3.27 2dwvA9 VAL 21 H -0.47 0.63 0.29 -0.55 8.24 8.14 2dwvA9 VAL 21 HA -0.22 0.10 0.77 -0.75 4.13 4.03 2dwvA9 VAL 21 HB -1.62 -0.02 0.05 -0.04 2.12 0.50 2dwvA9 VAL 21 HG13 -0.17 -0.01 -0.09 -0.04 0.97 0.66 2dwvA9 VAL 21 HG23 -0.41 0.01 -0.13 -0.04 0.95 0.39 2dwvA9 GLU 22 H -0.11 0.20 0.05 -0.55 8.60 8.20 2dwvA9 GLU 22 HA -0.06 0.13 0.78 -0.75 4.29 4.39 2dwvA9 GLU 22 HB2 -0.04 -0.00 0.13 -0.04 2.09 2.14 2dwvA9 GLU 22 HB3 -0.02 0.00 0.05 -0.04 1.99 1.98 2dwvA9 GLU 22 HG2 -0.05 0.02 -0.03 -0.04 2.34 2.23 2dwvA9 GLU 22 HG3 -0.09 0.02 -0.57 -0.04 2.34 1.66 2dwvA9 SER 23 H 0.05 0.46 -0.06 -0.55 8.46 8.36 2dwvA9 SER 23 HA 0.04 0.17 0.81 -0.75 4.49 4.76 2dwvA9 SER 23 HB2 0.31 0.10 0.04 -0.04 3.95 4.36 2dwvA9 SER 23 HB3 0.15 -0.13 0.07 -0.04 3.93 3.98 2dwvA9 SER 24 H 0.00 0.16 0.15 -0.55 8.46 8.23 2dwvA9 SER 24 HA 0.01 0.18 0.54 -0.75 4.49 4.47 2dwvA9 SER 24 HB2 -0.03 -0.01 0.05 -0.04 3.95 3.92 2dwvA9 SER 24 HB3 -0.02 0.07 0.03 -0.04 3.93 3.98 2dwvA9 GLU 25 H -0.11 -0.02 0.03 -0.55 8.60 7.95 2dwvA9 GLU 25 HA -0.23 0.11 0.32 -0.75 4.29 3.74 2dwvA9 GLU 25 HB2 -0.32 -0.03 0.12 -0.04 2.09 1.82 2dwvA9 GLU 25 HB3 -0.98 -0.04 0.05 -0.04 1.99 0.98 2dwvA9 GLU 25 HG2 -0.68 -0.00 -0.01 -0.04 2.34 1.60 2dwvA9 GLU 25 HG3 -0.93 0.06 -0.07 -0.04 2.34 1.36 2dwvA9 PHE 26 H -0.02 -0.12 -0.34 -0.55 8.34 7.31 2dwvA9 PHE 26 HA 0.06 0.20 0.75 -0.75 4.62 4.88 2dwvA9 PHE 26 HB2 0.16 0.04 -0.04 -0.04 3.15 3.27 2dwvA9 PHE 26 HB3 0.03 0.03 -0.05 -0.04 3.06 3.02 2dwvA9 PHE 26 HD2 0.08 0.03 -0.08 -0.04 7.28 7.27 2dwvA9 PHE 26 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 2dwvA9 PHE 26 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 2dwvA9 GLY 27 H 0.24 0.11 -0.02 -0.55 8.43 8.22 2dwvA9 GLY 27 HA2 0.12 0.09 0.34 -0.51 4.01 4.04 2dwvA9 GLY 27 HA3 0.18 0.19 0.76 -0.51 4.01 4.63 2dwvA9 THR 28 H 0.11 0.15 0.16 -0.55 8.28 8.15 2dwvA9 THR 28 HA -0.06 0.23 0.84 -0.75 4.39 4.65 2dwvA9 THR 28 HB 0.01 -0.00 0.20 -0.04 4.32 4.49 2dwvA9 THR 28 HG23 -0.15 0.02 -0.01 -0.04 1.22 1.04 2dwvA9 TYR 29 H -0.37 0.42 0.33 -0.55 8.29 8.12 2dwvA9 TYR 29 HA -0.28 0.17 0.72 -0.75 4.56 4.42 2dwvA9 TYR 29 HB2 -0.28 0.10 0.13 -0.04 3.06 2.98 2dwvA9 TYR 29 HB3 -0.10 0.03 -0.24 -0.04 2.98 2.63 2dwvA9 TYR 29 HD2 -0.07 0.15 -0.19 -0.04 7.15 7.00 2dwvA9 TYR 29 HE2 -0.04 -0.04 -0.11 -0.04 6.85 6.62 2dwvA9 TYR 30 H 0.29 0.69 0.43 -0.55 8.29 9.15 2dwvA9 TYR 30 HA 0.08 0.22 1.18 -0.75 4.56 5.28 2dwvA9 TYR 30 HB2 0.30 -0.01 0.02 -0.04 3.06 3.33 2dwvA9 TYR 30 HB3 0.34 0.03 0.13 -0.04 2.98 3.44 2dwvA9 TYR 30 HD2 0.05 0.03 -0.13 -0.04 7.15 7.06 2dwvA9 TYR 30 HE2 0.07 0.02 -0.28 -0.04 6.85 6.62 2dwvA9 VAL 31 H 0.29 0.56 0.40 -0.55 8.24 8.94 2dwvA9 VAL 31 HA -0.03 0.26 1.01 -0.75 4.13 4.61 2dwvA9 VAL 31 HB -0.08 -0.04 -0.03 -0.04 2.12 1.93 2dwvA9 VAL 31 HG13 -0.23 0.01 -0.23 -0.04 0.97 0.48 2dwvA9 VAL 31 HG23 0.08 -0.02 -0.23 -0.04 0.95 0.74 2dwvA9 ASP 32 H -0.54 0.69 0.32 -0.55 8.40 8.32 2dwvA9 ASP 32 HA -1.66 0.16 0.85 -0.75 4.63 3.23 2dwvA9 ASP 32 HB2 -1.64 0.12 0.07 -0.04 2.71 1.21 2dwvA9 ASP 32 HB3 -0.54 -0.09 0.26 -0.04 2.70 2.29 2dwvA9 HIS 33 H -0.35 0.53 0.30 -0.55 8.41 8.35 2dwvA9 HIS 33 HA -0.19 0.09 0.57 -0.75 4.63 4.36 2dwvA9 HIS 33 HB2 -0.18 0.24 0.25 -0.04 3.26 3.54 2dwvA9 HIS 33 HB3 -0.12 0.01 0.06 -0.04 3.20 3.10 2dwvA9 HIS 33 HD2 -0.13 0.08 -0.09 -0.04 6.97 6.78 2dwvA9 HIS 33 HE1 -0.05 -0.01 -0.03 -0.04 7.75 7.62 2dwvA9 THR 34 H -0.23 0.06 -0.09 -0.55 8.28 7.48 2dwvA9 THR 34 HA -0.04 0.11 0.32 -0.75 4.39 4.03 2dwvA9 THR 34 HB -0.07 -0.04 0.04 -0.04 4.32 4.21 2dwvA9 THR 34 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.19 2dwvA9 ASN 35 H -0.17 -0.03 -0.20 -0.55 8.53 7.59 2dwvA9 ASN 35 HA -0.06 0.21 0.70 -0.75 4.76 4.86 2dwvA9 ASN 35 HB2 -0.08 -0.07 -0.02 -0.04 2.88 2.67 2dwvA9 ASN 35 HB3 -0.04 0.04 0.04 -0.04 2.79 2.79 2dwvA9 ASN 35 HD21 -0.04 -0.11 -0.10 -0.04 7.03 6.74 2dwvA9 ASN 35 HD22 0.01 0.05 -0.13 -0.04 7.74 7.63 2dwvA9 LYS 36 H -0.19 0.15 -0.14 -0.55 8.42 7.68 2dwvA9 LYS 36 HA -0.23 0.10 0.37 -0.75 4.32 3.81 2dwvA9 LYS 36 HB2 -0.09 0.13 0.01 -0.04 1.87 1.88 2dwvA9 LYS 36 HB3 -0.12 -0.06 0.18 -0.04 1.79 1.75 2dwvA9 LYS 36 HG2 -0.11 0.06 -0.19 -0.04 1.46 1.18 2dwvA9 LYS 36 HG3 -0.08 -0.03 -0.05 -0.04 1.46 1.25 2dwvA9 LYS 36 HD2 -0.16 -0.05 0.01 -0.04 1.69 1.44 2dwvA9 LYS 36 HD3 -0.29 0.01 0.06 -0.04 1.68 1.42 2dwvA9 LYS 36 HE2 -0.09 0.34 0.10 -0.04 2.99 3.30 2dwvA9 LYS 36 HE3 -0.05 -0.04 0.01 -0.04 2.99 2.86 2dwvA9 ARG 37 H -0.21 0.11 0.05 -0.55 8.46 7.85 2dwvA9 ARG 37 HA -0.07 0.18 0.88 -0.75 4.34 4.58 2dwvA9 ARG 37 HB2 -0.05 -0.11 0.02 -0.04 1.90 1.71 2dwvA9 ARG 37 HB3 0.00 0.08 0.01 -0.04 1.80 1.85 2dwvA9 ARG 37 HG2 -0.03 0.05 -0.04 -0.04 1.67 1.61 2dwvA9 ARG 37 HG3 -0.06 0.13 -0.43 -0.04 1.67 1.28 2dwvA9 ARG 37 HD2 -0.01 0.04 -0.05 -0.04 3.22 3.16 2dwvA9 ARG 37 HD3 0.01 -0.07 -0.06 -0.04 3.22 3.05 2dwvA9 ALA 38 H -0.05 0.20 0.21 -0.55 8.40 8.21 2dwvA9 ALA 38 HA 0.05 0.24 1.08 -0.75 4.34 4.95 2dwvA9 ALA 38 HB3 -0.11 -0.00 0.06 -0.04 1.41 1.32 2dwvA9 GLN 39 H 0.18 0.73 0.42 -0.55 8.47 9.25 2dwvA9 GLN 39 HA 0.02 0.10 0.63 -0.75 4.36 4.36 2dwvA9 GLN 39 HB2 0.17 -0.07 0.08 -0.04 2.15 2.29 2dwvA9 GLN 39 HB3 0.17 0.11 -0.18 -0.04 2.02 2.09 2dwvA9 GLN 39 HG2 0.51 -0.03 -0.21 -0.04 2.40 2.64 2dwvA9 GLN 39 HG3 0.27 0.07 -0.14 -0.04 2.39 2.55 2dwvA9 GLN 39 HE21 -0.29 0.51 -0.26 -0.04 6.97 6.89 2dwvA9 GLN 39 HE22 -0.20 -0.05 -0.24 -0.04 7.69 7.16 2dwvA9 TYR 40 H 0.29 0.18 0.13 -0.55 8.29 8.34 2dwvA9 TYR 40 HA 0.26 0.16 0.72 -0.75 4.56 4.94 2dwvA9 TYR 40 HB2 0.09 -0.01 0.09 -0.04 3.06 3.20 2dwvA9 TYR 40 HB3 0.11 0.05 0.20 -0.04 2.98 3.31 2dwvA9 TYR 40 HD2 0.07 0.05 0.00 -0.04 7.15 7.23 2dwvA9 TYR 40 HE2 -0.01 0.04 -0.08 -0.04 6.85 6.76 2dwvA9 ARG 41 H 0.24 0.14 -0.23 -0.55 8.46 8.06 2dwvA9 ARG 41 HA 0.10 0.17 0.73 -0.75 4.34 4.59 2dwvA9 ARG 41 HB2 -0.01 0.08 0.07 -0.04 1.90 2.00 2dwvA9 ARG 41 HB3 0.08 0.03 -0.07 -0.04 1.80 1.80 2dwvA9 ARG 41 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.50 2dwvA9 ARG 41 HG3 0.01 0.08 -0.07 -0.04 1.67 1.64 2dwvA9 ARG 41 HD2 0.09 0.06 -0.07 -0.04 3.22 3.25 2dwvA9 ARG 41 HD3 0.16 -0.27 -0.06 -0.04 3.22 3.01 2dwvA9 HIS 42 H -0.10 0.12 0.09 -0.55 8.41 7.98 2dwvA9 HIS 42 HA -1.01 0.10 0.41 -0.75 4.63 3.37 2dwvA9 HIS 42 HB2 -0.27 -0.01 0.06 -0.04 3.26 3.01 2dwvA9 HIS 42 HB3 -0.24 0.01 0.01 -0.04 3.20 2.95 2dwvA9 HIS 42 HD2 -0.15 -0.03 -0.07 -0.04 6.97 6.67 2dwvA9 HIS 42 HE1 -0.18 0.02 -0.18 -0.04 7.75 7.37 2dwvA9 PRO 43 HA -0.55 0.09 0.35 -0.51 4.44 3.82 2dwvA9 PRO 43 HB2 -1.47 -0.00 0.15 -0.04 2.28 0.91 2dwvA9 PRO 43 HB3 -2.67 0.00 0.05 -0.04 2.02 -0.63 2dwvA9 PRO 43 HG2 -1.13 0.04 0.09 -0.04 2.03 1.00 2dwvA9 PRO 43 HG3 -1.98 -0.01 0.07 -0.04 2.03 0.07 2dwvA9 PRO 43 HD2 -1.89 0.09 0.11 -0.04 3.68 1.95 2dwvA9 PRO 43 HD3 -1.29 0.16 0.17 -0.04 3.65 2.66 2dwvA9 SER 44 H -0.15 0.66 0.16 -0.55 8.46 8.58 2dwvA9 SER 44 HA -0.08 0.05 0.49 -0.75 4.49 4.19 2dwvA9 SER 44 HB2 0.11 -0.08 -0.53 -0.04 3.95 3.41 2dwvA9 SER 44 HB3 -0.04 0.16 -0.08 -0.04 3.93 3.93 2dwvA9 GLY 45 H -0.04 0.11 0.09 -0.55 8.43 8.05 2dwvA9 GLY 45 HA2 -0.03 0.12 0.66 -0.51 4.01 4.25 2dwvA9 GLY 45 HA3 -0.03 0.07 0.35 -0.51 4.01 3.89 2dwvA9 PRO 46 HA -0.03 0.14 0.50 -0.51 4.44 4.54 2dwvA9 PRO 46 HB2 -0.02 0.01 0.04 -0.04 2.28 2.27 2dwvA9 PRO 46 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 2dwvA9 PRO 46 HG2 -0.01 0.01 -0.03 -0.04 2.03 1.95 2dwvA9 PRO 46 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2dwvA9 PRO 46 HD2 -0.02 0.10 0.21 -0.04 3.68 3.93 2dwvA9 PRO 46 HD3 -0.02 0.16 0.21 -0.04 3.65 3.96 2dwvA9 SER 47 H -0.02 0.29 -0.13 -0.55 8.46 8.05 2dwvA9 SER 47 HA -0.02 0.13 0.41 -0.75 4.49 4.25 2dwvA9 SER 47 HB2 -0.01 -0.08 0.10 -0.04 3.95 3.92 2dwvA9 SER 47 HB3 -0.02 0.14 -0.04 -0.04 3.93 3.98 2dwvA9 SER 48 H -0.02 0.19 0.11 -0.55 8.46 8.20 2dwvA9 SER 48 HA -0.01 0.04 0.31 -0.75 4.49 4.07 2dwvA9 SER 48 HB2 -0.01 -0.05 -0.17 -0.04 3.95 3.67 2dwvA9 SER 48 HB3 -0.01 0.15 0.05 -0.04 3.93 4.07 2dwvA9 GLY 49 H -0.03 -0.01 -0.56 -0.55 8.43 7.29 2dwvA9 GLY 49 HA2 -0.02 0.10 0.20 -0.51 4.01 3.78 2dwvA9 GLY 49 HA3 -0.03 0.10 0.11 -0.51 4.01 3.68