============================================================================= 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 -9.394 -2.106 4.465 -99.200 -91.000 TRP6 18 1.020 -8.609 -3.034 2.385 -99.200 -91.000 PHE 26 1.000 2.644 2.934 -9.085 -99.200 -91.000 TYR 29 0.840 -1.500 1.616 -4.473 -99.200 -91.000 TYR 30 0.840 -9.707 1.583 -2.957 -99.200 -91.000 HIS 33 0.900 -1.247 -0.630 8.146 -99.200 -91.000 TYR 40 0.840 -4.805 -2.495 -9.053 -99.200 -91.000 HIS 42 0.900 -15.233 0.851 -0.533 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwvA12 GLY 1 HA2 -0.01 -0.13 0.22 -0.51 4.01 3.58 2dwvA12 GLY 1 HA3 -0.01 -0.01 0.17 -0.51 4.01 3.65 2dwvA12 SER 2 H -0.01 0.00 0.09 -0.55 8.46 7.99 2dwvA12 SER 2 HA -0.02 0.10 0.52 -0.75 4.49 4.34 2dwvA12 SER 2 HB2 -0.02 0.04 0.14 -0.04 3.95 4.06 2dwvA12 SER 2 HB3 -0.02 -0.01 0.13 -0.04 3.93 3.98 2dwvA12 SER 3 H -0.03 0.29 0.24 -0.55 8.46 8.41 2dwvA12 SER 3 HA -0.01 0.12 0.48 -0.75 4.49 4.32 2dwvA12 SER 3 HB2 -0.02 0.19 -0.19 -0.04 3.95 3.90 2dwvA12 SER 3 HB3 -0.02 0.02 -0.02 -0.04 3.93 3.87 2dwvA12 GLY 4 H -0.01 0.18 0.06 -0.55 8.43 8.11 2dwvA12 GLY 4 HA2 -0.02 0.15 0.61 -0.51 4.01 4.25 2dwvA12 GLY 4 HA3 -0.01 0.01 0.36 -0.51 4.01 3.86 2dwvA12 SER 5 H -0.02 0.26 -0.55 -0.55 8.46 7.60 2dwvA12 SER 5 HA -0.02 0.10 0.79 -0.75 4.49 4.61 2dwvA12 SER 5 HB2 -0.02 -0.00 -0.02 -0.04 3.95 3.86 2dwvA12 SER 5 HB3 -0.02 0.10 0.03 -0.04 3.93 4.00 2dwvA12 SER 6 H -0.02 0.09 0.10 -0.55 8.46 8.08 2dwvA12 SER 6 HA -0.04 0.11 0.55 -0.75 4.49 4.36 2dwvA12 SER 6 HB2 -0.03 0.06 0.07 -0.04 3.95 4.01 2dwvA12 SER 6 HB3 -0.03 0.02 0.05 -0.04 3.93 3.94 2dwvA12 GLY 7 H -0.04 0.23 0.14 -0.55 8.43 8.22 2dwvA12 GLY 7 HA2 -0.02 0.11 0.56 -0.51 4.01 4.15 2dwvA12 GLY 7 HA3 -0.03 0.09 0.25 -0.51 4.01 3.80 2dwvA12 PRO 8 HA 0.01 0.09 0.56 -0.51 4.44 4.58 2dwvA12 PRO 8 HB2 0.02 0.04 0.03 -0.04 2.28 2.33 2dwvA12 PRO 8 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2dwvA12 PRO 8 HG2 0.00 0.04 0.14 -0.04 2.03 2.17 2dwvA12 PRO 8 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2dwvA12 PRO 8 HD2 -0.01 0.17 0.25 -0.04 3.68 4.05 2dwvA12 PRO 8 HD3 -0.01 0.12 0.19 -0.04 3.65 3.92 2dwvA12 LEU 9 H -0.01 0.23 0.05 -0.55 8.37 8.10 2dwvA12 LEU 9 HA 0.01 0.08 0.71 -0.75 4.35 4.39 2dwvA12 LEU 9 HB2 0.01 -0.02 0.01 -0.04 1.64 1.60 2dwvA12 LEU 9 HB3 0.03 0.12 0.04 -0.04 1.64 1.79 2dwvA12 LEU 9 HG 0.04 -0.09 -0.41 -0.04 1.64 1.14 2dwvA12 LEU 9 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.89 2dwvA12 LEU 9 HD23 0.10 0.03 0.05 -0.04 0.89 1.03 2dwvA12 GLU 10 H -0.08 0.10 0.08 -0.55 8.60 8.16 2dwvA12 GLU 10 HA -0.11 0.15 0.61 -0.75 4.29 4.18 2dwvA12 GLU 10 HB2 -0.26 0.11 -0.01 -0.04 2.09 1.89 2dwvA12 GLU 10 HB3 -0.22 -0.16 0.15 -0.04 1.99 1.73 2dwvA12 GLU 10 HG2 -0.50 -0.06 -0.07 -0.04 2.34 1.67 2dwvA12 GLU 10 HG3 -1.41 0.04 -0.04 -0.04 2.34 0.89 2dwvA12 ARG 11 H -0.07 -0.10 0.19 -0.55 8.46 7.92 2dwvA12 ARG 11 HA 0.00 0.16 0.67 -0.75 4.34 4.42 2dwvA12 ARG 11 HB2 -0.02 -0.04 0.02 -0.04 1.90 1.83 2dwvA12 ARG 11 HB3 -0.00 0.00 0.03 -0.04 1.80 1.79 2dwvA12 ARG 11 HG2 -0.00 0.06 -0.03 -0.04 1.67 1.66 2dwvA12 ARG 11 HG3 -0.02 -0.03 -0.54 -0.04 1.67 1.04 2dwvA12 ARG 11 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.12 2dwvA12 ARG 11 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.11 2dwvA12 GLU 12 H -0.03 -0.18 0.18 -0.55 8.60 8.02 2dwvA12 GLU 12 HA 0.01 0.08 0.40 -0.75 4.29 4.02 2dwvA12 GLU 12 HB2 -0.01 0.17 0.03 -0.04 2.09 2.24 2dwvA12 GLU 12 HB3 -0.00 -0.02 0.15 -0.04 1.99 2.08 2dwvA12 GLU 12 HG2 -0.02 0.00 0.07 -0.04 2.34 2.35 2dwvA12 GLU 12 HG3 -0.05 -0.09 0.13 -0.04 2.34 2.28 2dwvA12 GLY 13 H 0.02 0.05 0.14 -0.55 8.43 8.09 2dwvA12 GLY 13 HA2 0.06 0.10 0.50 -0.51 4.01 4.15 2dwvA12 GLY 13 HA3 0.04 0.03 0.34 -0.51 4.01 3.91 2dwvA12 LEU 14 H 0.05 0.05 0.12 -0.55 8.37 8.05 2dwvA12 LEU 14 HA -0.05 0.09 0.50 -0.75 4.35 4.14 2dwvA12 LEU 14 HB2 0.06 -0.04 0.04 -0.04 1.64 1.66 2dwvA12 LEU 14 HB3 0.03 0.13 -0.01 -0.04 1.64 1.74 2dwvA12 LEU 14 HG 0.02 -0.03 -0.07 -0.04 1.64 1.52 2dwvA12 LEU 14 HD13 0.17 -0.01 -0.21 -0.04 0.93 0.85 2dwvA12 LEU 14 HD23 -0.62 0.00 -0.04 -0.04 0.89 0.19 2dwvA12 PRO 15 HA 0.03 0.10 0.46 -0.51 4.44 4.52 2dwvA12 PRO 15 HB2 0.11 0.15 0.05 -0.04 2.28 2.55 2dwvA12 PRO 15 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2dwvA12 PRO 15 HG2 0.04 -0.01 -0.02 -0.04 2.03 2.00 2dwvA12 PRO 15 HG3 -0.25 0.11 0.01 -0.04 2.03 1.87 2dwvA12 PRO 15 HD2 -0.24 0.03 0.15 -0.04 3.68 3.58 2dwvA12 PRO 15 HD3 -0.19 0.14 0.12 -0.04 3.65 3.68 2dwvA12 PRO 16 HA 0.06 0.09 0.54 -0.51 4.44 4.62 2dwvA12 PRO 16 HB2 0.03 0.01 0.04 -0.04 2.28 2.32 2dwvA12 PRO 16 HB3 0.03 0.04 0.13 -0.04 2.02 2.17 2dwvA12 PRO 16 HG2 0.05 0.03 0.08 -0.04 2.03 2.16 2dwvA12 PRO 16 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 2dwvA12 PRO 16 HD2 0.06 0.10 0.24 -0.04 3.68 4.04 2dwvA12 PRO 16 HD3 0.04 0.15 0.21 -0.04 3.65 4.01 2dwvA12 GLY 17 H 0.02 0.15 0.16 -0.55 8.43 8.21 2dwvA12 GLY 17 HA2 -0.07 -0.02 0.35 -0.51 4.01 3.76 2dwvA12 GLY 17 HA3 0.00 0.13 0.61 -0.51 4.01 4.25 2dwvA12 TRP 18 H 0.24 0.42 -0.33 -0.55 7.97 7.75 2dwvA12 TRP 18 HA 0.03 0.17 1.06 -0.75 4.62 5.13 2dwvA12 TRP 18 HB2 -0.05 0.17 0.03 -0.04 3.23 3.34 2dwvA12 TRP 18 HB3 -0.07 -0.01 -0.00 -0.04 3.23 3.11 2dwvA12 TRP 18 HD1 -0.03 0.10 -0.19 -0.04 7.22 7.07 2dwvA12 TRP 18 HE1 -0.02 0.02 -0.03 -0.04 10.20 10.12 2dwvA12 TRP 18 HE3 -0.02 0.04 -0.02 -0.04 7.59 7.54 2dwvA12 TRP 18 HZ2 -0.02 -0.00 -0.04 -0.04 7.44 7.33 2dwvA12 TRP 18 HZ3 0.04 0.02 -0.35 -0.04 7.13 6.80 2dwvA12 TRP 18 HH2 -0.01 -0.01 -0.14 -0.04 7.19 6.99 2dwvA12 GLU 19 H 0.18 0.35 0.30 -0.55 8.60 8.88 2dwvA12 GLU 19 HA 0.10 0.18 0.87 -0.75 4.29 4.68 2dwvA12 GLU 19 HB2 0.06 -0.00 -0.11 -0.04 2.09 2.01 2dwvA12 GLU 19 HB3 0.06 -0.03 0.05 -0.04 1.99 2.02 2dwvA12 GLU 19 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.26 2dwvA12 GLU 19 HG3 0.01 0.03 -0.17 -0.04 2.34 2.16 2dwvA12 ARG 20 H 0.06 0.21 0.17 -0.55 8.46 8.34 2dwvA12 ARG 20 HA 0.06 0.25 1.02 -0.75 4.34 4.91 2dwvA12 ARG 20 HB2 0.17 0.00 -0.02 -0.04 1.90 2.01 2dwvA12 ARG 20 HB3 0.05 -0.03 0.14 -0.04 1.80 1.91 2dwvA12 ARG 20 HG2 -0.05 0.01 -0.25 -0.04 1.67 1.33 2dwvA12 ARG 20 HG3 -0.05 0.05 -0.03 -0.04 1.67 1.60 2dwvA12 ARG 20 HD2 0.06 0.01 -0.08 -0.04 3.22 3.17 2dwvA12 ARG 20 HD3 0.17 -0.00 -0.06 -0.04 3.22 3.29 2dwvA12 VAL 21 H -0.33 0.62 0.32 -0.55 8.24 8.30 2dwvA12 VAL 21 HA -0.15 0.14 0.87 -0.75 4.13 4.23 2dwvA12 VAL 21 HB -1.23 0.02 0.07 -0.04 2.12 0.93 2dwvA12 VAL 21 HG13 -0.13 -0.00 -0.11 -0.04 0.97 0.69 2dwvA12 VAL 21 HG23 -0.19 -0.02 -0.16 -0.04 0.95 0.54 2dwvA12 GLU 22 H -0.07 0.22 0.21 -0.55 8.60 8.41 2dwvA12 GLU 22 HA -0.03 0.20 0.90 -0.75 4.29 4.61 2dwvA12 GLU 22 HB2 -0.01 0.02 0.01 -0.04 2.09 2.08 2dwvA12 GLU 22 HB3 -0.03 0.03 -0.07 -0.04 1.99 1.88 2dwvA12 GLU 22 HG2 -0.02 0.01 0.09 -0.04 2.34 2.37 2dwvA12 GLU 22 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.35 2dwvA12 SER 23 H 0.06 0.64 0.28 -0.55 8.46 8.90 2dwvA12 SER 23 HA 0.01 0.11 0.59 -0.75 4.49 4.45 2dwvA12 SER 23 HB2 0.29 0.02 0.02 -0.04 3.95 4.24 2dwvA12 SER 23 HB3 -0.09 -0.17 0.15 -0.04 3.93 3.77 2dwvA12 SER 24 H -0.09 0.12 0.17 -0.55 8.46 8.11 2dwvA12 SER 24 HA -0.02 0.24 0.71 -0.75 4.49 4.67 2dwvA12 SER 24 HB2 -0.07 -0.02 0.07 -0.04 3.95 3.89 2dwvA12 SER 24 HB3 -0.04 0.07 0.04 -0.04 3.93 3.97 2dwvA12 GLU 25 H -0.30 -0.03 0.09 -0.55 8.60 7.81 2dwvA12 GLU 25 HA -0.13 0.17 0.50 -0.75 4.29 4.08 2dwvA12 GLU 25 HB2 -0.38 -0.04 0.10 -0.04 2.09 1.73 2dwvA12 GLU 25 HB3 -1.03 -0.01 0.00 -0.04 1.99 0.91 2dwvA12 GLU 25 HG2 -0.17 -0.01 -0.01 -0.04 2.34 2.10 2dwvA12 GLU 25 HG3 -0.09 0.06 0.01 -0.04 2.34 2.29 2dwvA12 PHE 26 H -0.32 -0.15 -0.23 -0.55 8.34 7.09 2dwvA12 PHE 26 HA 0.06 0.19 0.62 -0.75 4.62 4.73 2dwvA12 PHE 26 HB2 0.14 -0.01 -0.06 -0.04 3.15 3.18 2dwvA12 PHE 26 HB3 0.04 0.06 -0.10 -0.04 3.06 3.02 2dwvA12 PHE 26 HD2 0.10 0.07 -0.15 -0.04 7.28 7.26 2dwvA12 PHE 26 HE2 0.03 0.03 -0.06 -0.04 7.38 7.33 2dwvA12 PHE 26 HZ -0.00 0.02 -0.04 -0.04 7.32 7.26 2dwvA12 GLY 27 H 0.26 0.10 -0.09 -0.55 8.43 8.15 2dwvA12 GLY 27 HA2 0.08 0.17 0.35 -0.51 4.01 4.10 2dwvA12 GLY 27 HA3 0.13 0.11 0.64 -0.51 4.01 4.39 2dwvA12 THR 28 H 0.09 0.21 0.15 -0.55 8.28 8.19 2dwvA12 THR 28 HA -0.04 0.31 1.02 -0.75 4.39 4.92 2dwvA12 THR 28 HB -0.09 0.01 0.09 -0.04 4.32 4.29 2dwvA12 THR 28 HG23 -0.13 0.00 -0.01 -0.04 1.22 1.04 2dwvA12 TYR 29 H -0.36 0.55 0.35 -0.55 8.29 8.28 2dwvA12 TYR 29 HA -0.36 0.16 0.67 -0.75 4.56 4.27 2dwvA12 TYR 29 HB2 -0.42 0.06 0.07 -0.04 3.06 2.73 2dwvA12 TYR 29 HB3 -0.32 0.04 -0.18 -0.04 2.98 2.48 2dwvA12 TYR 29 HD2 -0.08 0.03 -0.31 -0.04 7.15 6.75 2dwvA12 TYR 29 HE2 0.02 -0.03 -0.16 -0.04 6.85 6.64 2dwvA12 TYR 30 H 0.19 0.71 0.41 -0.55 8.29 9.05 2dwvA12 TYR 30 HA 0.08 0.24 1.07 -0.75 4.56 5.19 2dwvA12 TYR 30 HB2 0.26 0.02 0.11 -0.04 3.06 3.41 2dwvA12 TYR 30 HB3 0.38 0.02 0.06 -0.04 2.98 3.40 2dwvA12 TYR 30 HD2 0.06 0.02 -0.15 -0.04 7.15 7.03 2dwvA12 TYR 30 HE2 0.04 0.01 -0.31 -0.04 6.85 6.55 2dwvA12 VAL 31 H 0.21 0.36 0.33 -0.55 8.24 8.60 2dwvA12 VAL 31 HA -0.00 0.28 1.07 -0.75 4.13 4.73 2dwvA12 VAL 31 HB -0.03 -0.04 0.03 -0.04 2.12 2.04 2dwvA12 VAL 31 HG13 -0.15 0.00 -0.21 -0.04 0.97 0.58 2dwvA12 VAL 31 HG23 0.15 -0.02 -0.25 -0.04 0.95 0.79 2dwvA12 ASP 32 H -0.41 0.64 0.31 -0.55 8.40 8.40 2dwvA12 ASP 32 HA -1.64 0.22 0.93 -0.75 4.63 3.38 2dwvA12 ASP 32 HB2 -1.26 0.12 0.05 -0.04 2.71 1.59 2dwvA12 ASP 32 HB3 -0.43 -0.11 0.25 -0.04 2.70 2.37 2dwvA12 HIS 33 H -0.38 0.57 0.28 -0.55 8.41 8.34 2dwvA12 HIS 33 HA -0.18 0.07 0.48 -0.75 4.63 4.24 2dwvA12 HIS 33 HB2 -0.20 0.25 0.26 -0.04 3.26 3.52 2dwvA12 HIS 33 HB3 -0.13 0.01 0.03 -0.04 3.20 3.07 2dwvA12 HIS 33 HD2 -0.13 0.03 -0.05 -0.04 6.97 6.77 2dwvA12 HIS 33 HE1 -0.05 0.00 -0.00 -0.04 7.75 7.66 2dwvA12 THR 34 H -0.24 0.07 -0.19 -0.55 8.28 7.37 2dwvA12 THR 34 HA -0.04 0.12 0.42 -0.75 4.39 4.14 2dwvA12 THR 34 HB -0.07 -0.02 0.01 -0.04 4.32 4.21 2dwvA12 THR 34 HG23 0.00 0.02 -0.00 -0.04 1.22 1.19 2dwvA12 ASN 35 H -0.18 0.03 -0.21 -0.55 8.53 7.63 2dwvA12 ASN 35 HA -0.06 0.22 0.77 -0.75 4.76 4.94 2dwvA12 ASN 35 HB2 -0.06 -0.06 -0.03 -0.04 2.88 2.69 2dwvA12 ASN 35 HB3 -0.03 0.03 0.05 -0.04 2.79 2.80 2dwvA12 ASN 35 HD21 -0.02 -0.10 -0.16 -0.04 7.03 6.72 2dwvA12 ASN 35 HD22 0.03 0.05 -0.14 -0.04 7.74 7.64 2dwvA12 LYS 36 H -0.19 0.22 0.02 -0.55 8.42 7.92 2dwvA12 LYS 36 HA -0.21 0.03 0.34 -0.75 4.32 3.73 2dwvA12 LYS 36 HB2 -0.09 0.17 -0.07 -0.04 1.87 1.85 2dwvA12 LYS 36 HB3 -0.11 -0.05 0.19 -0.04 1.79 1.78 2dwvA12 LYS 36 HG2 -0.15 0.06 -0.13 -0.04 1.46 1.21 2dwvA12 LYS 36 HG3 -0.09 -0.00 -0.08 -0.04 1.46 1.24 2dwvA12 LYS 36 HD2 -0.14 -0.03 0.02 -0.04 1.69 1.49 2dwvA12 LYS 36 HD3 -0.27 -0.01 0.02 -0.04 1.68 1.38 2dwvA12 LYS 36 HE2 -0.13 -0.04 -0.00 -0.04 2.99 2.77 2dwvA12 LYS 36 HE3 -0.12 0.04 0.00 -0.04 2.99 2.87 2dwvA12 ARG 37 H -0.18 0.13 0.08 -0.55 8.46 7.94 2dwvA12 ARG 37 HA -0.06 0.19 0.91 -0.75 4.34 4.63 2dwvA12 ARG 37 HB2 -0.02 -0.09 -0.03 -0.04 1.90 1.71 2dwvA12 ARG 37 HB3 0.01 0.07 0.00 -0.04 1.80 1.84 2dwvA12 ARG 37 HG2 -0.03 0.10 -0.14 -0.04 1.67 1.57 2dwvA12 ARG 37 HG3 -0.05 0.07 -0.42 -0.04 1.67 1.23 2dwvA12 ARG 37 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 2dwvA12 ARG 37 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.17 2dwvA12 ALA 38 H -0.03 0.20 0.20 -0.55 8.40 8.22 2dwvA12 ALA 38 HA 0.06 0.24 0.98 -0.75 4.34 4.86 2dwvA12 ALA 38 HB3 -0.11 0.00 0.03 -0.04 1.41 1.29 2dwvA12 GLN 39 H 0.17 0.81 0.45 -0.55 8.47 9.34 2dwvA12 GLN 39 HA 0.14 0.10 0.64 -0.75 4.36 4.48 2dwvA12 GLN 39 HB2 0.21 -0.10 0.10 -0.04 2.15 2.32 2dwvA12 GLN 39 HB3 0.20 0.08 -0.11 -0.04 2.02 2.14 2dwvA12 GLN 39 HG2 0.51 0.03 -0.12 -0.04 2.40 2.78 2dwvA12 GLN 39 HG3 0.35 0.06 -0.12 -0.04 2.39 2.64 2dwvA12 GLN 39 HE21 -0.26 0.36 -0.21 -0.04 6.97 6.82 2dwvA12 GLN 39 HE22 -0.25 -0.05 -0.27 -0.04 7.69 7.08 2dwvA12 TYR 40 H 0.41 0.18 0.14 -0.55 8.29 8.47 2dwvA12 TYR 40 HA 0.17 0.15 0.83 -0.75 4.56 4.95 2dwvA12 TYR 40 HB2 0.08 -0.00 0.09 -0.04 3.06 3.19 2dwvA12 TYR 40 HB3 0.08 0.07 0.21 -0.04 2.98 3.30 2dwvA12 TYR 40 HD2 0.05 0.04 0.02 -0.04 7.15 7.22 2dwvA12 TYR 40 HE2 -0.02 0.02 -0.07 -0.04 6.85 6.73 2dwvA12 ARG 41 H 0.30 0.09 -0.17 -0.55 8.46 8.13 2dwvA12 ARG 41 HA 0.23 0.23 0.90 -0.75 4.34 4.95 2dwvA12 ARG 41 HB2 0.06 0.03 0.13 -0.04 1.90 2.08 2dwvA12 ARG 41 HB3 0.12 0.00 -0.01 -0.04 1.80 1.87 2dwvA12 ARG 41 HG2 0.11 -0.08 -0.03 -0.04 1.67 1.63 2dwvA12 ARG 41 HG3 0.03 -0.01 -0.22 -0.04 1.67 1.42 2dwvA12 ARG 41 HD2 -0.03 0.19 -0.08 -0.04 3.22 3.26 2dwvA12 ARG 41 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.16 2dwvA12 HIS 42 H 0.06 0.16 0.14 -0.55 8.41 8.23 2dwvA12 HIS 42 HA -0.85 0.16 0.42 -0.75 4.63 3.60 2dwvA12 HIS 42 HB2 -0.15 0.04 0.11 -0.04 3.26 3.23 2dwvA12 HIS 42 HB3 -0.18 -0.02 0.11 -0.04 3.20 3.06 2dwvA12 HIS 42 HD2 -0.17 0.00 -0.05 -0.04 6.97 6.71 2dwvA12 HIS 42 HE1 -0.20 0.06 -0.11 -0.04 7.75 7.45 2dwvA12 PRO 43 HA -0.72 0.08 0.30 -0.51 4.44 3.59 2dwvA12 PRO 43 HB2 -1.89 0.04 0.12 -0.04 2.28 0.51 2dwvA12 PRO 43 HB3 -3.29 0.01 0.05 -0.04 2.02 -1.25 2dwvA12 PRO 43 HG2 -1.12 0.05 -0.01 -0.04 2.03 0.90 2dwvA12 PRO 43 HG3 -1.49 0.03 0.03 -0.04 2.03 0.56 2dwvA12 PRO 43 HD2 -2.00 0.07 0.14 -0.04 3.68 1.84 2dwvA12 PRO 43 HD3 -1.38 0.21 0.18 -0.04 3.65 2.62 2dwvA12 SER 44 H -0.02 0.19 -0.75 -0.55 8.46 7.33 2dwvA12 SER 44 HA -0.06 0.05 0.41 -0.75 4.49 4.13 2dwvA12 SER 44 HB2 -0.04 0.06 -0.01 -0.04 3.95 3.92 2dwvA12 SER 44 HB3 0.01 -0.07 0.01 -0.04 3.93 3.85 2dwvA12 GLY 45 H -0.09 0.04 -0.12 -0.55 8.43 7.72 2dwvA12 GLY 45 HA2 -0.03 -0.05 0.23 -0.51 4.01 3.64 2dwvA12 GLY 45 HA3 -0.03 0.14 0.47 -0.51 4.01 4.07 2dwvA12 PRO 46 HA -0.01 0.05 0.53 -0.51 4.44 4.49 2dwvA12 PRO 46 HB2 -0.00 0.11 0.02 -0.04 2.28 2.37 2dwvA12 PRO 46 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 2dwvA12 PRO 46 HG2 0.00 0.05 -0.04 -0.04 2.03 2.00 2dwvA12 PRO 46 HG3 0.01 0.01 0.04 -0.04 2.03 2.04 2dwvA12 PRO 46 HD2 -0.00 0.14 0.20 -0.04 3.68 3.98 2dwvA12 PRO 46 HD3 0.00 0.07 0.14 -0.04 3.65 3.82 2dwvA12 SER 47 H -0.01 0.12 0.17 -0.55 8.46 8.20 2dwvA12 SER 47 HA -0.01 0.23 0.77 -0.75 4.49 4.72 2dwvA12 SER 47 HB2 -0.02 0.06 -0.12 -0.04 3.95 3.83 2dwvA12 SER 47 HB3 -0.01 -0.02 -0.02 -0.04 3.93 3.84 2dwvA12 SER 48 H -0.01 0.21 0.02 -0.55 8.46 8.14 2dwvA12 SER 48 HA -0.00 0.09 0.66 -0.75 4.49 4.49 2dwvA12 SER 48 HB2 0.00 0.06 -0.26 -0.04 3.95 3.72 2dwvA12 SER 48 HB3 -0.00 -0.00 0.08 -0.04 3.93 3.97 2dwvA12 GLY 49 H -0.00 0.22 -0.02 -0.55 8.43 8.07 2dwvA12 GLY 49 HA2 -0.00 0.05 0.18 -0.51 4.01 3.73 2dwvA12 GLY 49 HA3 -0.00 0.19 0.50 -0.51 4.01 4.18