============================================================================= 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 -9.482 -2.397 4.514 -99.200 -91.000 TRP6 18 1.020 -8.674 -3.103 2.360 -99.200 -91.000 PHE 26 1.000 2.316 2.580 -9.310 -99.200 -91.000 TYR 29 0.840 -1.167 1.900 -4.404 -99.200 -91.000 TYR 30 0.840 -9.644 2.019 -2.255 -99.200 -91.000 HIS 33 0.900 -1.275 -1.119 8.178 -99.200 -91.000 TYR 40 0.840 -4.734 -2.393 -9.262 -99.200 -91.000 HIS 42 0.900 -14.753 1.615 -0.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwvA16 GLY 1 HA2 0.00 -0.10 0.18 -0.51 4.01 3.59 2dwvA16 GLY 1 HA3 0.00 -0.01 0.16 -0.51 4.01 3.65 2dwvA16 SER 2 H -0.00 0.01 0.07 -0.55 8.46 8.00 2dwvA16 SER 2 HA 0.00 0.13 0.61 -0.75 4.49 4.47 2dwvA16 SER 2 HB2 -0.00 -0.04 0.06 -0.04 3.95 3.93 2dwvA16 SER 2 HB3 -0.00 0.07 -0.00 -0.04 3.93 3.95 2dwvA16 SER 3 H -0.00 0.19 0.17 -0.55 8.46 8.27 2dwvA16 SER 3 HA -0.01 0.11 0.76 -0.75 4.49 4.59 2dwvA16 SER 3 HB2 -0.01 0.01 -0.01 -0.04 3.95 3.90 2dwvA16 SER 3 HB3 -0.02 0.09 0.01 -0.04 3.93 3.97 2dwvA16 GLY 4 H -0.01 0.05 0.17 -0.55 8.43 8.10 2dwvA16 GLY 4 HA2 -0.01 0.16 0.69 -0.51 4.01 4.35 2dwvA16 GLY 4 HA3 -0.01 0.02 0.25 -0.51 4.01 3.76 2dwvA16 SER 5 H -0.01 0.06 0.20 -0.55 8.46 8.15 2dwvA16 SER 5 HA -0.01 0.17 0.88 -0.75 4.49 4.77 2dwvA16 SER 5 HB2 -0.02 -0.04 0.02 -0.04 3.95 3.88 2dwvA16 SER 5 HB3 -0.01 0.13 0.03 -0.04 3.93 4.04 2dwvA16 SER 6 H -0.01 0.18 0.18 -0.55 8.46 8.27 2dwvA16 SER 6 HA -0.02 0.12 0.76 -0.75 4.49 4.60 2dwvA16 SER 6 HB2 -0.01 0.01 -0.02 -0.04 3.95 3.90 2dwvA16 SER 6 HB3 -0.01 0.02 0.09 -0.04 3.93 3.98 2dwvA16 GLY 7 H -0.02 0.15 0.19 -0.55 8.43 8.21 2dwvA16 GLY 7 HA2 -0.01 0.08 0.39 -0.51 4.01 3.96 2dwvA16 GLY 7 HA3 -0.02 0.09 0.34 -0.51 4.01 3.90 2dwvA16 PRO 8 HA -0.01 0.12 0.43 -0.51 4.44 4.48 2dwvA16 PRO 8 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.23 2dwvA16 PRO 8 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 2dwvA16 PRO 8 HG2 -0.02 0.03 0.11 -0.04 2.03 2.11 2dwvA16 PRO 8 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2dwvA16 PRO 8 HD2 -0.02 0.14 0.25 -0.04 3.68 4.01 2dwvA16 PRO 8 HD3 -0.01 0.11 0.18 -0.04 3.65 3.89 2dwvA16 LEU 9 H -0.03 0.25 0.03 -0.55 8.37 8.07 2dwvA16 LEU 9 HA -0.03 0.14 0.38 -0.75 4.35 4.08 2dwvA16 LEU 9 HB2 -0.02 -0.02 0.16 -0.04 1.64 1.72 2dwvA16 LEU 9 HB3 0.00 0.16 0.08 -0.04 1.64 1.84 2dwvA16 LEU 9 HG -0.01 -0.09 -0.22 -0.04 1.64 1.28 2dwvA16 LEU 9 HD13 -0.04 0.00 -0.25 -0.04 0.93 0.60 2dwvA16 LEU 9 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 2dwvA16 GLU 10 H -0.16 0.24 0.16 -0.55 8.60 8.30 2dwvA16 GLU 10 HA -0.16 0.13 0.78 -0.75 4.29 4.29 2dwvA16 GLU 10 HB2 -0.54 0.03 -0.09 -0.04 2.09 1.45 2dwvA16 GLU 10 HB3 -0.45 -0.06 -0.02 -0.04 1.99 1.41 2dwvA16 GLU 10 HG2 -0.10 0.07 -0.48 -0.04 2.34 1.78 2dwvA16 GLU 10 HG3 -0.08 0.08 -0.17 -0.04 2.34 2.13 2dwvA16 ARG 11 H -0.18 0.01 0.18 -0.55 8.46 7.92 2dwvA16 ARG 11 HA -0.12 0.21 0.78 -0.75 4.34 4.45 2dwvA16 ARG 11 HB2 -0.03 0.02 0.10 -0.04 1.90 1.95 2dwvA16 ARG 11 HB3 -0.06 0.02 -0.11 -0.04 1.80 1.61 2dwvA16 ARG 11 HG2 -0.06 -0.05 0.00 -0.04 1.67 1.52 2dwvA16 ARG 11 HG3 -0.04 0.02 -0.17 -0.04 1.67 1.44 2dwvA16 ARG 11 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 2dwvA16 ARG 11 HD3 -0.03 0.00 -0.05 -0.04 3.22 3.11 2dwvA16 GLU 12 H -0.16 -0.16 0.11 -0.55 8.60 7.85 2dwvA16 GLU 12 HA -0.02 0.07 0.40 -0.75 4.29 3.99 2dwvA16 GLU 12 HB2 -0.02 0.19 0.03 -0.04 2.09 2.24 2dwvA16 GLU 12 HB3 -0.01 -0.04 0.16 -0.04 1.99 2.06 2dwvA16 GLU 12 HG2 -0.05 -0.04 0.06 -0.04 2.34 2.26 2dwvA16 GLU 12 HG3 -0.08 -0.06 0.10 -0.04 2.34 2.25 2dwvA16 GLY 13 H 0.02 0.03 0.12 -0.55 8.43 8.05 2dwvA16 GLY 13 HA2 0.07 0.05 0.43 -0.51 4.01 4.05 2dwvA16 GLY 13 HA3 0.04 0.03 0.31 -0.51 4.01 3.88 2dwvA16 LEU 14 H 0.02 0.03 0.11 -0.55 8.37 7.99 2dwvA16 LEU 14 HA -0.24 0.11 0.51 -0.75 4.35 3.97 2dwvA16 LEU 14 HB2 0.01 -0.03 0.01 -0.04 1.64 1.59 2dwvA16 LEU 14 HB3 -0.05 0.09 -0.00 -0.04 1.64 1.64 2dwvA16 LEU 14 HG -0.19 -0.03 -0.07 -0.04 1.64 1.32 2dwvA16 LEU 14 HD13 0.12 -0.03 -0.32 -0.04 0.93 0.66 2dwvA16 LEU 14 HD23 -1.16 -0.00 -0.02 -0.04 0.89 -0.33 2dwvA16 PRO 15 HA 0.00 0.15 0.46 -0.51 4.44 4.54 2dwvA16 PRO 15 HB2 0.07 0.10 0.07 -0.04 2.28 2.49 2dwvA16 PRO 15 HB3 -0.04 0.05 0.11 -0.04 2.02 2.10 2dwvA16 PRO 15 HG2 0.01 -0.04 0.04 -0.04 2.03 2.00 2dwvA16 PRO 15 HG3 -0.31 0.04 0.07 -0.04 2.03 1.79 2dwvA16 PRO 15 HD2 -0.42 -0.00 0.21 -0.04 3.68 3.43 2dwvA16 PRO 15 HD3 -0.31 0.18 0.18 -0.04 3.65 3.65 2dwvA16 PRO 16 HA 0.05 0.07 0.45 -0.51 4.44 4.51 2dwvA16 PRO 16 HB2 0.02 -0.01 0.04 -0.04 2.28 2.30 2dwvA16 PRO 16 HB3 0.02 0.02 0.14 -0.04 2.02 2.17 2dwvA16 PRO 16 HG2 0.04 -0.00 0.10 -0.04 2.03 2.12 2dwvA16 PRO 16 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 2dwvA16 PRO 16 HD2 0.04 0.12 0.25 -0.04 3.68 4.05 2dwvA16 PRO 16 HD3 0.03 0.19 0.22 -0.04 3.65 4.05 2dwvA16 GLY 17 H 0.03 0.14 0.16 -0.55 8.43 8.21 2dwvA16 GLY 17 HA2 -0.05 -0.02 0.36 -0.51 4.01 3.79 2dwvA16 GLY 17 HA3 -0.00 0.08 0.49 -0.51 4.01 4.07 2dwvA16 TRP 18 H 0.26 0.45 -0.56 -0.55 7.97 7.57 2dwvA16 TRP 18 HA 0.02 0.07 0.90 -0.75 4.62 4.86 2dwvA16 TRP 18 HB2 -0.09 0.22 0.06 -0.04 3.23 3.38 2dwvA16 TRP 18 HB3 -0.12 -0.01 0.01 -0.04 3.23 3.07 2dwvA16 TRP 18 HD1 -0.05 0.14 -0.06 -0.04 7.22 7.21 2dwvA16 TRP 18 HE1 -0.03 -0.02 -0.01 -0.04 10.20 10.09 2dwvA16 TRP 18 HE3 -0.05 0.06 0.04 -0.04 7.59 7.59 2dwvA16 TRP 18 HZ2 -0.02 -0.01 -0.05 -0.04 7.44 7.31 2dwvA16 TRP 18 HZ3 0.07 -0.03 -0.30 -0.04 7.13 6.82 2dwvA16 TRP 18 HH2 0.00 0.00 -0.17 -0.04 7.19 6.99 2dwvA16 GLU 19 H 0.14 0.37 0.35 -0.55 8.60 8.91 2dwvA16 GLU 19 HA 0.12 0.18 0.89 -0.75 4.29 4.73 2dwvA16 GLU 19 HB2 0.09 0.04 -0.07 -0.04 2.09 2.11 2dwvA16 GLU 19 HB3 0.04 -0.05 0.07 -0.04 1.99 2.01 2dwvA16 GLU 19 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.26 2dwvA16 GLU 19 HG3 0.02 0.01 -0.21 -0.04 2.34 2.12 2dwvA16 ARG 20 H 0.10 0.23 0.17 -0.55 8.46 8.41 2dwvA16 ARG 20 HA 0.25 0.15 0.87 -0.75 4.34 4.85 2dwvA16 ARG 20 HB2 0.33 0.03 -0.03 -0.04 1.90 2.19 2dwvA16 ARG 20 HB3 0.13 -0.03 0.14 -0.04 1.80 1.99 2dwvA16 ARG 20 HG2 0.05 -0.05 -0.28 -0.04 1.67 1.35 2dwvA16 ARG 20 HG3 0.07 0.06 -0.16 -0.04 1.67 1.60 2dwvA16 ARG 20 HD2 0.11 -0.01 -0.08 -0.04 3.22 3.20 2dwvA16 ARG 20 HD3 0.29 0.03 -0.07 -0.04 3.22 3.43 2dwvA16 VAL 21 H -0.22 0.62 0.30 -0.55 8.24 8.39 2dwvA16 VAL 21 HA -0.16 0.13 0.82 -0.75 4.13 4.17 2dwvA16 VAL 21 HB -1.33 0.06 0.06 -0.04 2.12 0.87 2dwvA16 VAL 21 HG13 -0.27 0.01 -0.05 -0.04 0.97 0.62 2dwvA16 VAL 21 HG23 -0.19 0.00 -0.16 -0.04 0.95 0.56 2dwvA16 GLU 22 H -0.11 0.28 0.25 -0.55 8.60 8.47 2dwvA16 GLU 22 HA -0.04 0.24 0.93 -0.75 4.29 4.66 2dwvA16 GLU 22 HB2 0.00 0.04 0.11 -0.04 2.09 2.20 2dwvA16 GLU 22 HB3 -0.02 0.04 -0.02 -0.04 1.99 1.95 2dwvA16 GLU 22 HG2 -0.02 -0.01 0.09 -0.04 2.34 2.37 2dwvA16 GLU 22 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 2dwvA16 SER 23 H 0.09 0.77 0.20 -0.55 8.46 8.97 2dwvA16 SER 23 HA 0.09 0.10 0.58 -0.75 4.49 4.50 2dwvA16 SER 23 HB2 0.49 -0.07 -0.09 -0.04 3.95 4.23 2dwvA16 SER 23 HB3 0.29 -0.07 -0.04 -0.04 3.93 4.07 2dwvA16 SER 24 H 0.02 0.20 0.14 -0.55 8.46 8.27 2dwvA16 SER 24 HA -0.00 0.12 0.37 -0.75 4.49 4.23 2dwvA16 SER 24 HB2 -0.04 -0.01 0.07 -0.04 3.95 3.93 2dwvA16 SER 24 HB3 -0.03 0.06 0.07 -0.04 3.93 4.00 2dwvA16 GLU 25 H -0.14 0.02 -0.23 -0.55 8.60 7.71 2dwvA16 GLU 25 HA -0.28 0.12 0.36 -0.75 4.29 3.73 2dwvA16 GLU 25 HB2 -0.34 -0.06 0.06 -0.04 2.09 1.71 2dwvA16 GLU 25 HB3 -1.35 0.02 -0.10 -0.04 1.99 0.51 2dwvA16 GLU 25 HG2 -0.57 0.00 -0.02 -0.04 2.34 1.71 2dwvA16 GLU 25 HG3 -0.54 0.05 0.09 -0.04 2.34 1.90 2dwvA16 PHE 26 H -0.02 0.12 -0.41 -0.55 8.34 7.48 2dwvA16 PHE 26 HA 0.06 0.20 0.80 -0.75 4.62 4.93 2dwvA16 PHE 26 HB2 0.23 -0.03 -0.19 -0.04 3.15 3.11 2dwvA16 PHE 26 HB3 0.13 0.03 -0.07 -0.04 3.06 3.12 2dwvA16 PHE 26 HD2 0.11 0.01 -0.12 -0.04 7.28 7.24 2dwvA16 PHE 26 HE2 0.02 -0.00 -0.08 -0.04 7.38 7.27 2dwvA16 PHE 26 HZ -0.01 -0.00 -0.08 -0.04 7.32 7.19 2dwvA16 GLY 27 H 0.18 0.49 0.12 -0.55 8.43 8.68 2dwvA16 GLY 27 HA2 0.07 0.00 0.36 -0.51 4.01 3.94 2dwvA16 GLY 27 HA3 0.11 0.15 0.81 -0.51 4.01 4.57 2dwvA16 THR 28 H 0.15 0.40 0.07 -0.55 8.28 8.35 2dwvA16 THR 28 HA -0.03 0.15 0.83 -0.75 4.39 4.58 2dwvA16 THR 28 HB -0.08 0.00 0.02 -0.04 4.32 4.22 2dwvA16 THR 28 HG23 -0.07 -0.01 0.01 -0.04 1.22 1.11 2dwvA16 TYR 29 H -0.37 0.59 0.22 -0.55 8.29 8.18 2dwvA16 TYR 29 HA -0.21 0.16 0.66 -0.75 4.56 4.41 2dwvA16 TYR 29 HB2 -0.25 0.08 0.08 -0.04 3.06 2.92 2dwvA16 TYR 29 HB3 -0.07 0.05 -0.09 -0.04 2.98 2.82 2dwvA16 TYR 29 HD2 -0.04 0.04 -0.34 -0.04 7.15 6.77 2dwvA16 TYR 29 HE2 -0.01 -0.03 -0.19 -0.04 6.85 6.58 2dwvA16 TYR 30 H 0.05 0.52 0.33 -0.55 8.29 8.64 2dwvA16 TYR 30 HA 0.10 0.21 1.02 -0.75 4.56 5.13 2dwvA16 TYR 30 HB2 0.30 -0.01 0.07 -0.04 3.06 3.38 2dwvA16 TYR 30 HB3 0.49 0.05 0.13 -0.04 2.98 3.60 2dwvA16 TYR 30 HD2 0.08 0.11 -0.14 -0.04 7.15 7.16 2dwvA16 TYR 30 HE2 0.10 -0.04 -0.21 -0.04 6.85 6.67 2dwvA16 VAL 31 H 0.26 0.49 0.36 -0.55 8.24 8.80 2dwvA16 VAL 31 HA -0.07 0.25 1.05 -0.75 4.13 4.60 2dwvA16 VAL 31 HB -0.08 -0.07 0.04 -0.04 2.12 1.98 2dwvA16 VAL 31 HG13 -0.22 0.02 -0.12 -0.04 0.97 0.61 2dwvA16 VAL 31 HG23 0.05 0.00 -0.24 -0.04 0.95 0.72 2dwvA16 ASP 32 H -0.44 0.73 0.27 -0.55 8.40 8.41 2dwvA16 ASP 32 HA -1.78 0.16 0.83 -0.75 4.63 3.08 2dwvA16 ASP 32 HB2 -0.81 0.10 -0.01 -0.04 2.71 1.95 2dwvA16 ASP 32 HB3 -0.35 -0.11 0.20 -0.04 2.70 2.39 2dwvA16 HIS 33 H -0.45 0.37 0.18 -0.55 8.41 7.95 2dwvA16 HIS 33 HA -0.20 0.10 0.51 -0.75 4.63 4.29 2dwvA16 HIS 33 HB2 -0.23 0.26 0.22 -0.04 3.26 3.47 2dwvA16 HIS 33 HB3 -0.14 0.02 -0.01 -0.04 3.20 3.02 2dwvA16 HIS 33 HD2 -0.12 0.07 0.00 -0.04 6.97 6.88 2dwvA16 HIS 33 HE1 -0.05 -0.01 0.00 -0.04 7.75 7.65 2dwvA16 THR 34 H -0.20 0.04 -0.14 -0.55 8.28 7.43 2dwvA16 THR 34 HA -0.03 0.14 0.45 -0.75 4.39 4.20 2dwvA16 THR 34 HB -0.05 -0.07 0.05 -0.04 4.32 4.21 2dwvA16 THR 34 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 2dwvA16 ASN 35 H -0.14 -0.05 -0.21 -0.55 8.53 7.58 2dwvA16 ASN 35 HA -0.04 0.21 0.65 -0.75 4.76 4.82 2dwvA16 ASN 35 HB2 -0.06 -0.07 -0.02 -0.04 2.88 2.68 2dwvA16 ASN 35 HB3 -0.03 0.05 0.01 -0.04 2.79 2.78 2dwvA16 ASN 35 HD21 0.01 -0.08 -0.05 -0.04 7.03 6.86 2dwvA16 ASN 35 HD22 0.05 0.05 -0.09 -0.04 7.74 7.70 2dwvA16 LYS 36 H -0.16 0.14 -0.16 -0.55 8.42 7.68 2dwvA16 LYS 36 HA -0.20 0.08 0.40 -0.75 4.32 3.84 2dwvA16 LYS 36 HB2 -0.08 0.12 0.08 -0.04 1.87 1.95 2dwvA16 LYS 36 HB3 -0.11 -0.06 0.17 -0.04 1.79 1.75 2dwvA16 LYS 36 HG2 -0.10 0.12 -0.14 -0.04 1.46 1.31 2dwvA16 LYS 36 HG3 -0.07 -0.03 -0.04 -0.04 1.46 1.28 2dwvA16 LYS 36 HD2 -0.16 -0.05 0.02 -0.04 1.69 1.45 2dwvA16 LYS 36 HD3 -0.31 -0.01 0.07 -0.04 1.68 1.38 2dwvA16 LYS 36 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.89 2dwvA16 LYS 36 HE3 -0.12 -0.06 0.02 -0.04 2.99 2.78 2dwvA16 ARG 37 H -0.19 0.22 0.17 -0.55 8.46 8.11 2dwvA16 ARG 37 HA -0.08 0.20 0.74 -0.75 4.34 4.45 2dwvA16 ARG 37 HB2 -0.07 -0.12 -0.05 -0.04 1.90 1.62 2dwvA16 ARG 37 HB3 -0.02 0.06 0.02 -0.04 1.80 1.82 2dwvA16 ARG 37 HG2 -0.05 0.14 -0.53 -0.04 1.67 1.19 2dwvA16 ARG 37 HG3 -0.01 -0.04 -0.11 -0.04 1.67 1.47 2dwvA16 ARG 37 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 2dwvA16 ARG 37 HD3 -0.04 0.09 0.01 -0.04 3.22 3.25 2dwvA16 ALA 38 H -0.07 0.27 0.20 -0.55 8.40 8.26 2dwvA16 ALA 38 HA 0.01 0.25 0.99 -0.75 4.34 4.84 2dwvA16 ALA 38 HB3 -0.13 0.01 -0.01 -0.04 1.41 1.24 2dwvA16 GLN 39 H 0.10 0.64 0.33 -0.55 8.47 8.99 2dwvA16 GLN 39 HA -0.12 0.13 0.68 -0.75 4.36 4.29 2dwvA16 GLN 39 HB2 0.13 -0.05 0.14 -0.04 2.15 2.32 2dwvA16 GLN 39 HB3 0.13 0.09 -0.15 -0.04 2.02 2.05 2dwvA16 GLN 39 HG2 0.47 -0.06 -0.15 -0.04 2.40 2.61 2dwvA16 GLN 39 HG3 0.29 0.09 -0.09 -0.04 2.39 2.64 2dwvA16 GLN 39 HE21 -0.03 0.52 -0.25 -0.04 6.97 7.17 2dwvA16 GLN 39 HE22 -0.06 -0.08 -0.15 -0.04 7.69 7.36 2dwvA16 TYR 40 H 0.16 0.18 0.14 -0.55 8.29 8.22 2dwvA16 TYR 40 HA 0.06 0.18 0.79 -0.75 4.56 4.84 2dwvA16 TYR 40 HB2 0.05 0.00 0.12 -0.04 3.06 3.19 2dwvA16 TYR 40 HB3 0.05 0.05 0.24 -0.04 2.98 3.27 2dwvA16 TYR 40 HD2 0.04 0.06 0.05 -0.04 7.15 7.26 2dwvA16 TYR 40 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 2dwvA16 ARG 41 H 0.25 0.18 -0.20 -0.55 8.46 8.14 2dwvA16 ARG 41 HA 0.23 0.14 0.62 -0.75 4.34 4.58 2dwvA16 ARG 41 HB2 0.10 0.08 0.12 -0.04 1.90 2.15 2dwvA16 ARG 41 HB3 0.12 0.06 0.03 -0.04 1.80 1.98 2dwvA16 ARG 41 HG2 0.11 -0.08 -0.04 -0.04 1.67 1.62 2dwvA16 ARG 41 HG3 0.06 0.11 -0.03 -0.04 1.67 1.77 2dwvA16 ARG 41 HD2 0.10 0.07 -0.04 -0.04 3.22 3.31 2dwvA16 ARG 41 HD3 0.16 -0.19 -0.12 -0.04 3.22 3.02 2dwvA16 HIS 42 H 0.21 0.11 0.12 -0.55 8.41 8.31 2dwvA16 HIS 42 HA -0.51 0.09 0.36 -0.75 4.63 3.82 2dwvA16 HIS 42 HB2 -0.05 0.00 0.13 -0.04 3.26 3.30 2dwvA16 HIS 42 HB3 -0.15 -0.03 -0.07 -0.04 3.20 2.90 2dwvA16 HIS 42 HD2 -0.22 -0.03 -0.10 -0.04 6.97 6.58 2dwvA16 HIS 42 HE1 -0.18 0.15 -0.29 -0.04 7.75 7.40 2dwvA16 PRO 43 HA -0.57 0.06 0.40 -0.51 4.44 3.83 2dwvA16 PRO 43 HB2 -1.25 0.00 0.09 -0.04 2.28 1.09 2dwvA16 PRO 43 HB3 -2.77 0.01 0.09 -0.04 2.02 -0.70 2dwvA16 PRO 43 HG2 -1.10 0.06 0.15 -0.04 2.03 1.09 2dwvA16 PRO 43 HG3 -2.04 0.03 0.09 -0.04 2.03 0.07 2dwvA16 PRO 43 HD2 -1.66 0.09 0.15 -0.04 3.68 2.23 2dwvA16 PRO 43 HD3 -1.23 0.15 0.18 -0.04 3.65 2.71 2dwvA16 SER 44 H -0.16 0.28 0.26 -0.55 8.46 8.28 2dwvA16 SER 44 HA -0.09 0.04 0.36 -0.75 4.49 4.06 2dwvA16 SER 44 HB2 -0.03 -0.16 -0.00 -0.04 3.95 3.71 2dwvA16 SER 44 HB3 -0.04 0.04 0.07 -0.04 3.93 3.97 2dwvA16 GLY 45 H -0.16 -0.04 -0.49 -0.55 8.43 7.20 2dwvA16 GLY 45 HA2 -0.02 0.02 0.22 -0.51 4.01 3.71 2dwvA16 GLY 45 HA3 -0.03 0.14 0.53 -0.51 4.01 4.14 2dwvA16 PRO 46 HA 0.03 0.11 0.43 -0.51 4.44 4.50 2dwvA16 PRO 46 HB2 0.02 0.02 0.18 -0.04 2.28 2.46 2dwvA16 PRO 46 HB3 0.03 -0.00 0.09 -0.04 2.02 2.10 2dwvA16 PRO 46 HG2 0.01 0.04 -0.02 -0.04 2.03 2.01 2dwvA16 PRO 46 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 2dwvA16 PRO 46 HD2 0.00 0.14 0.12 -0.04 3.68 3.91 2dwvA16 PRO 46 HD3 0.03 0.09 0.13 -0.04 3.65 3.86 2dwvA16 SER 47 H -0.00 0.54 -0.91 -0.55 8.46 7.54 2dwvA16 SER 47 HA 0.00 0.12 0.63 -0.75 4.49 4.49 2dwvA16 SER 47 HB2 -0.00 -0.18 0.03 -0.04 3.95 3.75 2dwvA16 SER 47 HB3 -0.00 0.06 -0.09 -0.04 3.93 3.85 2dwvA16 SER 48 H 0.00 0.09 0.09 -0.55 8.46 8.10 2dwvA16 SER 48 HA 0.01 0.07 0.43 -0.75 4.49 4.25 2dwvA16 SER 48 HB2 0.00 0.07 0.03 -0.04 3.95 4.01 2dwvA16 SER 48 HB3 0.00 -0.02 0.11 -0.04 3.93 3.98 2dwvA16 GLY 49 H -0.01 -0.08 -0.17 -0.55 8.43 7.62 2dwvA16 GLY 49 HA2 -0.02 0.12 0.11 -0.51 4.01 3.71 2dwvA16 GLY 49 HA3 -0.01 0.29 0.58 -0.51 4.01 4.36