============================================================================= 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 -9.339 -2.551 4.277 -99.200 -91.000 TRP6 18 1.020 -8.741 -3.298 2.076 -99.200 -91.000 PHE 26 1.000 2.775 2.796 -9.075 -99.200 -91.000 TYR 29 0.840 -1.763 1.345 -4.682 -99.200 -91.000 TYR 30 0.840 -9.495 1.820 -2.705 -99.200 -91.000 HIS 33 0.900 -1.341 -0.754 7.023 -99.200 -91.000 TYR 40 0.840 -4.567 -2.671 -9.240 -99.200 -91.000 HIS 42 0.900 -14.553 1.790 -0.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwvA18 GLY 1 HA2 0.02 -0.05 0.13 -0.51 4.01 3.60 2dwvA18 GLY 1 HA3 0.03 -0.06 0.22 -0.51 4.01 3.69 2dwvA18 SER 2 H 0.03 0.22 0.17 -0.55 8.46 8.33 2dwvA18 SER 2 HA 0.02 0.13 0.58 -0.75 4.49 4.46 2dwvA18 SER 2 HB2 0.01 0.01 0.16 -0.04 3.95 4.09 2dwvA18 SER 2 HB3 0.01 0.11 -0.11 -0.04 3.93 3.90 2dwvA18 SER 3 H 0.02 0.23 0.23 -0.55 8.46 8.40 2dwvA18 SER 3 HA 0.04 0.15 0.71 -0.75 4.49 4.63 2dwvA18 SER 3 HB2 0.06 -0.04 0.06 -0.04 3.95 3.99 2dwvA18 SER 3 HB3 0.09 0.10 0.12 -0.04 3.93 4.20 2dwvA18 GLY 4 H 0.02 0.33 0.22 -0.55 8.43 8.45 2dwvA18 GLY 4 HA2 0.01 0.03 0.41 -0.51 4.01 3.95 2dwvA18 GLY 4 HA3 0.00 0.11 0.40 -0.51 4.01 4.01 2dwvA18 SER 5 H -0.00 0.16 0.15 -0.55 8.46 8.22 2dwvA18 SER 5 HA -0.01 0.04 0.32 -0.75 4.49 4.10 2dwvA18 SER 5 HB2 -0.02 -0.05 -0.09 -0.04 3.95 3.74 2dwvA18 SER 5 HB3 -0.04 0.12 0.06 -0.04 3.93 4.03 2dwvA18 SER 6 H 0.01 -0.09 -0.45 -0.55 8.46 7.38 2dwvA18 SER 6 HA 0.03 0.08 0.32 -0.75 4.49 4.17 2dwvA18 SER 6 HB2 0.03 -0.01 -0.07 -0.04 3.95 3.86 2dwvA18 SER 6 HB3 0.05 0.05 0.03 -0.04 3.93 4.02 2dwvA18 GLY 7 H 0.03 0.31 0.16 -0.55 8.43 8.39 2dwvA18 GLY 7 HA2 0.02 0.03 0.32 -0.51 4.01 3.86 2dwvA18 GLY 7 HA3 0.01 0.10 0.29 -0.51 4.01 3.90 2dwvA18 PRO 8 HA 0.02 0.10 0.53 -0.51 4.44 4.58 2dwvA18 PRO 8 HB2 0.02 0.02 0.08 -0.04 2.28 2.35 2dwvA18 PRO 8 HB3 0.02 0.03 0.12 -0.04 2.02 2.14 2dwvA18 PRO 8 HG2 0.01 0.01 0.21 -0.04 2.03 2.22 2dwvA18 PRO 8 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 2dwvA18 PRO 8 HD2 0.01 0.20 0.22 -0.04 3.68 4.07 2dwvA18 PRO 8 HD3 0.01 0.12 0.18 -0.04 3.65 3.91 2dwvA18 LEU 9 H 0.02 0.29 0.13 -0.55 8.37 8.27 2dwvA18 LEU 9 HA 0.03 0.13 0.56 -0.75 4.35 4.32 2dwvA18 LEU 9 HB2 0.02 -0.10 0.05 -0.04 1.64 1.58 2dwvA18 LEU 9 HB3 0.03 0.12 -0.13 -0.04 1.64 1.61 2dwvA18 LEU 9 HG 0.01 -0.02 0.08 -0.04 1.64 1.67 2dwvA18 LEU 9 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 2dwvA18 LEU 9 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 2dwvA18 GLU 10 H 0.01 0.04 -0.01 -0.55 8.60 8.10 2dwvA18 GLU 10 HA -0.00 0.10 0.40 -0.75 4.29 4.04 2dwvA18 GLU 10 HB2 -0.01 0.18 -0.03 -0.04 2.09 2.19 2dwvA18 GLU 10 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 2dwvA18 GLU 10 HG2 -0.03 -0.00 0.10 -0.04 2.34 2.36 2dwvA18 GLU 10 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.34 2dwvA18 ARG 11 H 0.01 0.15 0.08 -0.55 8.46 8.14 2dwvA18 ARG 11 HA 0.01 0.02 0.34 -0.75 4.34 3.95 2dwvA18 ARG 11 HB2 0.00 0.03 0.16 -0.04 1.90 2.05 2dwvA18 ARG 11 HB3 -0.00 -0.03 -0.03 -0.04 1.80 1.70 2dwvA18 ARG 11 HG2 -0.01 0.06 -0.29 -0.04 1.67 1.39 2dwvA18 ARG 11 HG3 -0.01 0.08 -0.11 -0.04 1.67 1.59 2dwvA18 ARG 11 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.16 2dwvA18 ARG 11 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 2dwvA18 GLU 12 H 0.00 -0.07 -0.87 -0.55 8.60 7.11 2dwvA18 GLU 12 HA -0.00 0.16 0.26 -0.75 4.29 3.96 2dwvA18 GLU 12 HB2 -0.14 0.03 0.08 -0.04 2.09 2.02 2dwvA18 GLU 12 HB3 -0.12 0.11 0.03 -0.04 1.99 1.97 2dwvA18 GLU 12 HG2 -0.05 0.08 -0.07 -0.04 2.34 2.26 2dwvA18 GLU 12 HG3 0.01 -0.26 -0.12 -0.04 2.34 1.93 2dwvA18 GLY 13 H 0.04 -0.03 -0.74 -0.55 8.43 7.15 2dwvA18 GLY 13 HA2 0.07 -0.10 0.29 -0.51 4.01 3.75 2dwvA18 GLY 13 HA3 0.04 0.02 0.27 -0.51 4.01 3.84 2dwvA18 LEU 14 H 0.08 -0.07 0.11 -0.55 8.37 7.94 2dwvA18 LEU 14 HA -0.06 0.12 0.41 -0.75 4.35 4.06 2dwvA18 LEU 14 HB2 0.10 -0.06 0.02 -0.04 1.64 1.66 2dwvA18 LEU 14 HB3 0.11 0.06 -0.03 -0.04 1.64 1.74 2dwvA18 LEU 14 HG 0.08 -0.04 0.01 -0.04 1.64 1.65 2dwvA18 LEU 14 HD13 0.24 -0.02 -0.24 -0.04 0.93 0.87 2dwvA18 LEU 14 HD23 -0.49 0.01 0.01 -0.04 0.89 0.38 2dwvA18 PRO 15 HA 0.04 0.15 0.48 -0.51 4.44 4.60 2dwvA18 PRO 15 HB2 0.11 0.07 -0.01 -0.04 2.28 2.40 2dwvA18 PRO 15 HB3 -0.01 0.06 0.10 -0.04 2.02 2.14 2dwvA18 PRO 15 HG2 0.09 -0.07 -0.06 -0.04 2.03 1.94 2dwvA18 PRO 15 HG3 -0.28 0.04 -0.06 -0.04 2.03 1.69 2dwvA18 PRO 15 HD2 -0.18 0.01 0.17 -0.04 3.68 3.63 2dwvA18 PRO 15 HD3 -0.19 0.22 0.14 -0.04 3.65 3.79 2dwvA18 PRO 16 HA 0.08 0.06 0.45 -0.51 4.44 4.52 2dwvA18 PRO 16 HB2 0.04 0.02 0.05 -0.04 2.28 2.35 2dwvA18 PRO 16 HB3 0.04 0.04 0.13 -0.04 2.02 2.19 2dwvA18 PRO 16 HG2 0.06 0.01 0.17 -0.04 2.03 2.23 2dwvA18 PRO 16 HG3 0.04 0.04 0.12 -0.04 2.03 2.19 2dwvA18 PRO 16 HD2 0.06 0.09 0.24 -0.04 3.68 4.03 2dwvA18 PRO 16 HD3 0.05 0.18 0.23 -0.04 3.65 4.06 2dwvA18 GLY 17 H 0.08 0.21 0.24 -0.55 8.43 8.42 2dwvA18 GLY 17 HA2 0.02 -0.00 0.34 -0.51 4.01 3.87 2dwvA18 GLY 17 HA3 0.04 0.13 0.78 -0.51 4.01 4.46 2dwvA18 TRP 18 H 0.28 0.52 0.01 -0.55 7.97 8.23 2dwvA18 TRP 18 HA 0.04 0.25 1.08 -0.75 4.62 5.24 2dwvA18 TRP 18 HB2 -0.03 0.15 0.07 -0.04 3.23 3.38 2dwvA18 TRP 18 HB3 -0.04 0.01 0.06 -0.04 3.23 3.22 2dwvA18 TRP 18 HD1 -0.02 0.06 -0.24 -0.04 7.22 6.98 2dwvA18 TRP 18 HE1 -0.03 -0.02 -0.07 -0.04 10.20 10.04 2dwvA18 TRP 18 HE3 -0.01 0.06 0.03 -0.04 7.59 7.62 2dwvA18 TRP 18 HZ2 -0.03 -0.02 -0.05 -0.04 7.44 7.30 2dwvA18 TRP 18 HZ3 0.02 0.03 -0.21 -0.04 7.13 6.93 2dwvA18 TRP 18 HH2 -0.03 0.00 -0.14 -0.04 7.19 6.98 2dwvA18 GLU 19 H 0.23 0.50 0.40 -0.55 8.60 9.18 2dwvA18 GLU 19 HA 0.14 0.14 0.76 -0.75 4.29 4.57 2dwvA18 GLU 19 HB2 0.12 0.02 -0.28 -0.04 2.09 1.90 2dwvA18 GLU 19 HB3 0.03 -0.05 -0.04 -0.04 1.99 1.89 2dwvA18 GLU 19 HG2 0.04 -0.02 -0.07 -0.04 2.34 2.25 2dwvA18 GLU 19 HG3 0.01 0.06 -0.03 -0.04 2.34 2.34 2dwvA18 ARG 20 H 0.05 0.22 0.17 -0.55 8.46 8.34 2dwvA18 ARG 20 HA -0.18 0.23 1.03 -0.75 4.34 4.67 2dwvA18 ARG 20 HB2 0.19 -0.00 0.00 -0.04 1.90 2.05 2dwvA18 ARG 20 HB3 0.03 -0.05 0.15 -0.04 1.80 1.89 2dwvA18 ARG 20 HG2 -0.16 -0.03 -0.29 -0.04 1.67 1.14 2dwvA18 ARG 20 HG3 -0.54 0.11 0.01 -0.04 1.67 1.21 2dwvA18 ARG 20 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.13 2dwvA18 ARG 20 HD3 0.22 -0.02 -0.04 -0.04 3.22 3.34 2dwvA18 VAL 21 H -0.53 0.75 0.31 -0.55 8.24 8.22 2dwvA18 VAL 21 HA -0.21 0.11 0.81 -0.75 4.13 4.09 2dwvA18 VAL 21 HB -1.58 -0.02 -0.02 -0.04 2.12 0.46 2dwvA18 VAL 21 HG13 -0.12 -0.01 -0.22 -0.04 0.97 0.58 2dwvA18 VAL 21 HG23 -0.39 0.00 -0.17 -0.04 0.95 0.35 2dwvA18 GLU 22 H -0.09 0.24 0.11 -0.55 8.60 8.32 2dwvA18 GLU 22 HA -0.03 0.31 1.00 -0.75 4.29 4.81 2dwvA18 GLU 22 HB2 -0.01 0.04 0.07 -0.04 2.09 2.15 2dwvA18 GLU 22 HB3 -0.05 0.03 -0.06 -0.04 1.99 1.86 2dwvA18 GLU 22 HG2 -0.03 -0.02 0.14 -0.04 2.34 2.39 2dwvA18 GLU 22 HG3 -0.01 -0.03 0.07 -0.04 2.34 2.33 2dwvA18 SER 23 H 0.07 0.86 0.21 -0.55 8.46 9.06 2dwvA18 SER 23 HA 0.06 0.14 0.71 -0.75 4.49 4.65 2dwvA18 SER 23 HB2 0.30 -0.02 -0.12 -0.04 3.95 4.07 2dwvA18 SER 23 HB3 0.16 -0.17 0.02 -0.04 3.93 3.91 2dwvA18 SER 24 H 0.02 0.18 0.14 -0.55 8.46 8.26 2dwvA18 SER 24 HA 0.01 0.17 0.44 -0.75 4.49 4.35 2dwvA18 SER 24 HB2 -0.02 -0.02 0.08 -0.04 3.95 3.95 2dwvA18 SER 24 HB3 -0.02 0.06 0.09 -0.04 3.93 4.02 2dwvA18 GLU 25 H -0.07 -0.03 -0.17 -0.55 8.60 7.79 2dwvA18 GLU 25 HA -0.20 0.18 0.56 -0.75 4.29 4.08 2dwvA18 GLU 25 HB2 -0.28 -0.02 0.05 -0.04 2.09 1.80 2dwvA18 GLU 25 HB3 -0.86 -0.07 0.05 -0.04 1.99 1.07 2dwvA18 GLU 25 HG2 -0.83 -0.00 -0.06 -0.04 2.34 1.41 2dwvA18 GLU 25 HG3 -0.67 0.06 -0.13 -0.04 2.34 1.56 2dwvA18 PHE 26 H -0.05 -0.03 -0.12 -0.55 8.34 7.58 2dwvA18 PHE 26 HA 0.06 0.18 0.52 -0.75 4.62 4.62 2dwvA18 PHE 26 HB2 0.21 -0.02 -0.19 -0.04 3.15 3.11 2dwvA18 PHE 26 HB3 0.11 0.06 -0.04 -0.04 3.06 3.15 2dwvA18 PHE 26 HD2 0.07 0.01 -0.08 -0.04 7.28 7.24 2dwvA18 PHE 26 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 2dwvA18 PHE 26 HZ 0.00 0.02 -0.06 -0.04 7.32 7.24 2dwvA18 GLY 27 H 0.13 0.12 -0.34 -0.55 8.43 7.79 2dwvA18 GLY 27 HA2 0.07 0.08 0.36 -0.51 4.01 4.02 2dwvA18 GLY 27 HA3 0.11 0.09 0.55 -0.51 4.01 4.25 2dwvA18 THR 28 H 0.18 0.41 0.23 -0.55 8.28 8.55 2dwvA18 THR 28 HA 0.01 0.24 0.82 -0.75 4.39 4.70 2dwvA18 THR 28 HB 0.02 -0.02 -0.01 -0.04 4.32 4.26 2dwvA18 THR 28 HG23 -0.18 -0.00 0.03 -0.04 1.22 1.02 2dwvA18 TYR 29 H -0.36 0.62 0.35 -0.55 8.29 8.35 2dwvA18 TYR 29 HA -0.12 0.11 0.41 -0.75 4.56 4.20 2dwvA18 TYR 29 HB2 -0.24 -0.02 -0.02 -0.04 3.06 2.74 2dwvA18 TYR 29 HB3 -0.01 0.14 -0.04 -0.04 2.98 3.03 2dwvA18 TYR 29 HD2 -0.09 0.09 -0.28 -0.04 7.15 6.83 2dwvA18 TYR 29 HE2 -0.13 -0.04 -0.20 -0.04 6.85 6.45 2dwvA18 TYR 30 H 0.26 0.67 0.37 -0.55 8.29 9.05 2dwvA18 TYR 30 HA -0.02 0.16 1.14 -0.75 4.56 5.09 2dwvA18 TYR 30 HB2 0.34 0.07 0.08 -0.04 3.06 3.51 2dwvA18 TYR 30 HB3 0.43 0.03 0.15 -0.04 2.98 3.55 2dwvA18 TYR 30 HD2 0.10 0.07 -0.19 -0.04 7.15 7.09 2dwvA18 TYR 30 HE2 0.11 0.02 -0.21 -0.04 6.85 6.73 2dwvA18 VAL 31 H 0.14 0.58 0.38 -0.55 8.24 8.80 2dwvA18 VAL 31 HA -0.16 0.25 1.05 -0.75 4.13 4.52 2dwvA18 VAL 31 HB -0.16 -0.05 0.03 -0.04 2.12 1.90 2dwvA18 VAL 31 HG13 -0.37 0.02 -0.11 -0.04 0.97 0.47 2dwvA18 VAL 31 HG23 -0.03 -0.02 -0.24 -0.04 0.95 0.62 2dwvA18 ASP 32 H -0.55 0.76 0.33 -0.55 8.40 8.39 2dwvA18 ASP 32 HA -1.50 0.19 0.87 -0.75 4.63 3.43 2dwvA18 ASP 32 HB2 -1.75 0.10 0.03 -0.04 2.71 1.05 2dwvA18 ASP 32 HB3 -0.58 -0.09 0.19 -0.04 2.70 2.18 2dwvA18 HIS 33 H -0.40 0.71 0.26 -0.55 8.41 8.43 2dwvA18 HIS 33 HA -0.18 0.11 0.61 -0.75 4.63 4.41 2dwvA18 HIS 33 HB2 -0.16 0.13 0.23 -0.04 3.26 3.42 2dwvA18 HIS 33 HB3 -0.11 0.01 0.10 -0.04 3.20 3.15 2dwvA18 HIS 33 HD2 -0.13 0.14 -0.14 -0.04 6.97 6.80 2dwvA18 HIS 33 HE1 -0.06 -0.00 -0.05 -0.04 7.75 7.59 2dwvA18 THR 34 H -0.23 0.06 -0.11 -0.55 8.28 7.45 2dwvA18 THR 34 HA -0.03 0.14 0.41 -0.75 4.39 4.15 2dwvA18 THR 34 HB -0.06 -0.08 0.09 -0.04 4.32 4.24 2dwvA18 THR 34 HG23 0.01 0.02 -0.06 -0.04 1.22 1.16 2dwvA18 ASN 35 H -0.16 -0.02 -0.12 -0.55 8.53 7.69 2dwvA18 ASN 35 HA -0.05 0.21 0.64 -0.75 4.76 4.80 2dwvA18 ASN 35 HB2 -0.08 -0.06 -0.03 -0.04 2.88 2.66 2dwvA18 ASN 35 HB3 -0.04 0.05 0.05 -0.04 2.79 2.80 2dwvA18 ASN 35 HD21 -0.02 -0.09 -0.03 -0.04 7.03 6.84 2dwvA18 ASN 35 HD22 0.04 0.05 -0.07 -0.04 7.74 7.73 2dwvA18 LYS 36 H -0.19 0.01 -0.33 -0.55 8.42 7.36 2dwvA18 LYS 36 HA -0.24 0.14 0.42 -0.75 4.32 3.89 2dwvA18 LYS 36 HB2 -0.08 0.11 -0.05 -0.04 1.87 1.81 2dwvA18 LYS 36 HB3 -0.10 -0.06 0.17 -0.04 1.79 1.76 2dwvA18 LYS 36 HG2 -0.08 0.11 -0.18 -0.04 1.46 1.27 2dwvA18 LYS 36 HG3 -0.04 -0.03 -0.06 -0.04 1.46 1.29 2dwvA18 LYS 36 HD2 -0.05 -0.06 0.02 -0.04 1.69 1.56 2dwvA18 LYS 36 HD3 -0.21 -0.00 0.07 -0.04 1.68 1.50 2dwvA18 LYS 36 HE2 0.24 -0.08 0.03 -0.04 2.99 3.14 2dwvA18 LYS 36 HE3 0.18 -0.09 0.16 -0.04 2.99 3.20 2dwvA18 ARG 37 H -0.26 0.17 0.12 -0.55 8.46 7.93 2dwvA18 ARG 37 HA -0.11 0.21 0.85 -0.75 4.34 4.54 2dwvA18 ARG 37 HB2 -0.11 -0.11 -0.06 -0.04 1.90 1.59 2dwvA18 ARG 37 HB3 -0.05 0.05 0.03 -0.04 1.80 1.79 2dwvA18 ARG 37 HG2 -0.06 0.10 -0.05 -0.04 1.67 1.62 2dwvA18 ARG 37 HG3 -0.06 0.03 -0.29 -0.04 1.67 1.31 2dwvA18 ARG 37 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 2dwvA18 ARG 37 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 2dwvA18 ALA 38 H -0.09 0.26 0.21 -0.55 8.40 8.24 2dwvA18 ALA 38 HA -0.03 0.26 1.04 -0.75 4.34 4.86 2dwvA18 ALA 38 HB3 -0.13 0.00 0.03 -0.04 1.41 1.27 2dwvA18 GLN 39 H 0.14 0.73 0.35 -0.55 8.47 9.15 2dwvA18 GLN 39 HA -0.13 0.10 0.61 -0.75 4.36 4.19 2dwvA18 GLN 39 HB2 0.15 -0.03 0.11 -0.04 2.15 2.34 2dwvA18 GLN 39 HB3 0.12 0.08 -0.12 -0.04 2.02 2.06 2dwvA18 GLN 39 HG2 0.48 -0.05 -0.14 -0.04 2.40 2.65 2dwvA18 GLN 39 HG3 0.30 0.06 -0.12 -0.04 2.39 2.58 2dwvA18 GLN 39 HE21 -0.09 0.20 -0.21 -0.04 6.97 6.82 2dwvA18 GLN 39 HE22 0.03 -0.06 -0.14 -0.04 7.69 7.48 2dwvA18 TYR 40 H 0.14 0.19 0.15 -0.55 8.29 8.22 2dwvA18 TYR 40 HA 0.25 0.07 0.52 -0.75 4.56 4.65 2dwvA18 TYR 40 HB2 0.11 0.03 0.08 -0.04 3.06 3.23 2dwvA18 TYR 40 HB3 0.13 0.06 0.21 -0.04 2.98 3.34 2dwvA18 TYR 40 HD2 0.08 0.09 0.09 -0.04 7.15 7.37 2dwvA18 TYR 40 HE2 -0.03 0.02 0.00 -0.04 6.85 6.80 2dwvA18 ARG 41 H 0.28 0.08 -0.44 -0.55 8.46 7.83 2dwvA18 ARG 41 HA 0.21 0.15 0.90 -0.75 4.34 4.85 2dwvA18 ARG 41 HB2 0.03 0.08 0.06 -0.04 1.90 2.03 2dwvA18 ARG 41 HB3 0.12 0.05 -0.04 -0.04 1.80 1.88 2dwvA18 ARG 41 HG2 0.06 -0.02 -0.13 -0.04 1.67 1.54 2dwvA18 ARG 41 HG3 0.03 0.04 -0.08 -0.04 1.67 1.63 2dwvA18 ARG 41 HD2 0.11 0.07 -0.05 -0.04 3.22 3.31 2dwvA18 ARG 41 HD3 0.19 -0.20 -0.08 -0.04 3.22 3.09 2dwvA18 HIS 42 H -0.02 0.10 0.13 -0.55 8.41 8.07 2dwvA18 HIS 42 HA -1.09 0.05 0.35 -0.75 4.63 3.18 2dwvA18 HIS 42 HB2 -0.23 -0.06 0.14 -0.04 3.26 3.07 2dwvA18 HIS 42 HB3 -0.25 0.05 0.05 -0.04 3.20 3.01 2dwvA18 HIS 42 HD2 -0.20 -0.05 -0.02 -0.04 6.97 6.66 2dwvA18 HIS 42 HE1 -0.13 0.18 0.01 -0.04 7.75 7.77 2dwvA18 PRO 43 HA -0.82 0.07 0.34 -0.51 4.44 3.52 2dwvA18 PRO 43 HB2 -1.39 -0.01 -0.00 -0.04 2.28 0.83 2dwvA18 PRO 43 HB3 -3.38 0.00 0.07 -0.04 2.02 -1.33 2dwvA18 PRO 43 HG2 -0.90 0.09 0.01 -0.04 2.03 1.19 2dwvA18 PRO 43 HG3 -1.30 0.00 0.06 -0.04 2.03 0.75 2dwvA18 PRO 43 HD2 -1.75 0.09 0.18 -0.04 3.68 2.17 2dwvA18 PRO 43 HD3 -1.19 0.15 0.18 -0.04 3.65 2.74 2dwvA18 SER 44 H -0.43 0.02 0.06 -0.55 8.46 7.56 2dwvA18 SER 44 HA -0.15 0.21 0.82 -0.75 4.49 4.61 2dwvA18 SER 44 HB2 -0.12 0.05 -0.10 -0.04 3.95 3.74 2dwvA18 SER 44 HB3 -0.09 -0.07 0.17 -0.04 3.93 3.90 2dwvA18 GLY 45 H -0.07 0.24 0.20 -0.55 8.43 8.26 2dwvA18 GLY 45 HA2 -0.02 0.07 0.37 -0.51 4.01 3.91 2dwvA18 GLY 45 HA3 -0.03 0.14 0.43 -0.51 4.01 4.05 2dwvA18 PRO 46 HA 0.05 0.09 0.55 -0.51 4.44 4.62 2dwvA18 PRO 46 HB2 0.03 0.03 0.01 -0.04 2.28 2.31 2dwvA18 PRO 46 HB3 0.06 0.00 0.10 -0.04 2.02 2.14 2dwvA18 PRO 46 HG2 0.02 0.08 0.07 -0.04 2.03 2.16 2dwvA18 PRO 46 HG3 0.04 0.05 0.09 -0.04 2.03 2.16 2dwvA18 PRO 46 HD2 0.01 0.22 0.28 -0.04 3.68 4.16 2dwvA18 PRO 46 HD3 0.05 0.12 0.22 -0.04 3.65 3.99 2dwvA18 SER 47 H 0.01 0.37 0.03 -0.55 8.46 8.32 2dwvA18 SER 47 HA 0.01 0.04 0.25 -0.75 4.49 4.04 2dwvA18 SER 47 HB2 0.01 -0.12 0.02 -0.04 3.95 3.82 2dwvA18 SER 47 HB3 0.01 0.22 0.12 -0.04 3.93 4.24 2dwvA18 SER 48 H 0.00 0.01 0.08 -0.55 8.46 8.00 2dwvA18 SER 48 HA -0.00 0.23 0.79 -0.75 4.49 4.75 2dwvA18 SER 48 HB2 -0.01 0.04 0.02 -0.04 3.95 3.96 2dwvA18 SER 48 HB3 -0.01 0.09 -0.06 -0.04 3.93 3.91 2dwvA18 GLY 49 H -0.00 0.07 0.08 -0.55 8.43 8.03 2dwvA18 GLY 49 HA2 0.00 0.21 0.42 -0.51 4.01 4.14 2dwvA18 GLY 49 HA3 0.00 0.06 0.18 -0.51 4.01 3.74