============================================================================= 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 -9.446 -2.227 4.475 -99.200 -91.000 TRP6 18 1.020 -8.737 -3.111 2.351 -99.200 -91.000 PHE 26 1.000 2.911 2.750 -8.826 -99.200 -91.000 TYR 29 0.840 -1.510 1.657 -4.458 -99.200 -91.000 TYR 30 0.840 -9.580 1.663 -2.989 -99.200 -91.000 HIS 33 0.900 -1.224 -0.915 7.848 -99.200 -91.000 TYR 40 0.840 -4.640 -2.151 -9.584 -99.200 -91.000 HIS 42 0.900 -14.132 2.076 -0.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dwvA17 GLY 1 HA2 -0.00 -0.10 0.27 -0.51 4.01 3.66 2dwvA17 GLY 1 HA3 0.01 0.04 0.21 -0.51 4.01 3.76 2dwvA17 SER 2 H -0.00 0.10 0.12 -0.55 8.46 8.13 2dwvA17 SER 2 HA 0.00 0.14 0.61 -0.75 4.49 4.49 2dwvA17 SER 2 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 2dwvA17 SER 2 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.94 2dwvA17 SER 3 H -0.00 0.12 -0.17 -0.55 8.46 7.87 2dwvA17 SER 3 HA 0.00 0.16 0.79 -0.75 4.49 4.69 2dwvA17 SER 3 HB2 -0.00 0.05 -0.02 -0.04 3.95 3.93 2dwvA17 SER 3 HB3 -0.00 -0.12 0.09 -0.04 3.93 3.86 2dwvA17 GLY 4 H 0.00 0.03 0.14 -0.55 8.43 8.06 2dwvA17 GLY 4 HA2 0.00 0.24 0.78 -0.51 4.01 4.52 2dwvA17 GLY 4 HA3 0.00 -0.00 0.26 -0.51 4.01 3.76 2dwvA17 SER 5 H -0.00 -0.10 0.06 -0.55 8.46 7.88 2dwvA17 SER 5 HA -0.00 0.07 0.41 -0.75 4.49 4.21 2dwvA17 SER 5 HB2 -0.01 0.01 0.03 -0.04 3.95 3.95 2dwvA17 SER 5 HB3 -0.01 0.03 0.11 -0.04 3.93 4.03 2dwvA17 SER 6 H -0.01 0.04 0.13 -0.55 8.46 8.07 2dwvA17 SER 6 HA -0.01 0.02 0.42 -0.75 4.49 4.17 2dwvA17 SER 6 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 2dwvA17 SER 6 HB3 -0.01 0.08 0.08 -0.04 3.93 4.03 2dwvA17 GLY 7 H -0.02 0.04 0.12 -0.55 8.43 8.03 2dwvA17 GLY 7 HA2 -0.02 0.06 0.47 -0.51 4.01 4.01 2dwvA17 GLY 7 HA3 -0.03 0.02 0.28 -0.51 4.01 3.77 2dwvA17 PRO 8 HA -0.02 0.07 0.41 -0.51 4.44 4.39 2dwvA17 PRO 8 HB2 -0.02 0.01 0.09 -0.04 2.28 2.32 2dwvA17 PRO 8 HB3 -0.02 0.00 0.14 -0.04 2.02 2.11 2dwvA17 PRO 8 HG2 -0.03 -0.06 0.22 -0.04 2.03 2.13 2dwvA17 PRO 8 HG3 -0.02 0.19 0.22 -0.04 2.03 2.38 2dwvA17 PRO 8 HD2 -0.03 0.09 0.23 -0.04 3.68 3.93 2dwvA17 PRO 8 HD3 -0.02 0.12 0.21 -0.04 3.65 3.91 2dwvA17 LEU 9 H -0.03 0.09 0.07 -0.55 8.37 7.95 2dwvA17 LEU 9 HA -0.03 0.14 0.69 -0.75 4.35 4.40 2dwvA17 LEU 9 HB2 -0.03 -0.09 0.17 -0.04 1.64 1.64 2dwvA17 LEU 9 HB3 -0.03 0.00 0.04 -0.04 1.64 1.61 2dwvA17 LEU 9 HG -0.03 -0.06 0.09 -0.04 1.64 1.60 2dwvA17 LEU 9 HD13 -0.05 0.03 -0.05 -0.04 0.93 0.81 2dwvA17 LEU 9 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.82 2dwvA17 GLU 10 H -0.04 0.06 0.11 -0.55 8.60 8.19 2dwvA17 GLU 10 HA -0.07 0.18 0.59 -0.75 4.29 4.24 2dwvA17 GLU 10 HB2 -0.06 -0.11 0.18 -0.04 2.09 2.06 2dwvA17 GLU 10 HB3 -0.04 0.06 0.11 -0.04 1.99 2.08 2dwvA17 GLU 10 HG2 -0.06 -0.04 -0.08 -0.04 2.34 2.11 2dwvA17 GLU 10 HG3 -0.03 0.02 0.06 -0.04 2.34 2.35 2dwvA17 ARG 11 H -0.12 0.11 0.06 -0.55 8.46 7.95 2dwvA17 ARG 11 HA -0.37 0.21 0.65 -0.75 4.34 4.07 2dwvA17 ARG 11 HB2 -0.83 -0.03 0.11 -0.04 1.90 1.10 2dwvA17 ARG 11 HB3 -0.28 0.08 -0.14 -0.04 1.80 1.42 2dwvA17 ARG 11 HG2 -0.14 -0.04 -0.05 -0.04 1.67 1.39 2dwvA17 ARG 11 HG3 -0.22 -0.01 -0.06 -0.04 1.67 1.34 2dwvA17 ARG 11 HD2 -0.13 -0.01 -0.01 -0.04 3.22 3.03 2dwvA17 ARG 11 HD3 -0.10 0.04 -0.05 -0.04 3.22 3.07 2dwvA17 GLU 12 H -0.09 0.10 -0.04 -0.55 8.60 8.02 2dwvA17 GLU 12 HA 0.00 0.12 0.82 -0.75 4.29 4.48 2dwvA17 GLU 12 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 2dwvA17 GLU 12 HB3 0.00 0.03 0.00 -0.04 1.99 1.99 2dwvA17 GLU 12 HG2 -0.04 -0.12 -0.09 -0.04 2.34 2.04 2dwvA17 GLU 12 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 2dwvA17 GLY 13 H 0.08 0.08 0.05 -0.55 8.43 8.09 2dwvA17 GLY 13 HA2 0.06 -0.02 0.38 -0.51 4.01 3.91 2dwvA17 GLY 13 HA3 0.04 0.12 0.56 -0.51 4.01 4.21 2dwvA17 LEU 14 H 0.09 0.02 0.09 -0.55 8.37 8.03 2dwvA17 LEU 14 HA 0.03 0.07 0.48 -0.75 4.35 4.18 2dwvA17 LEU 14 HB2 0.09 -0.02 0.05 -0.04 1.64 1.72 2dwvA17 LEU 14 HB3 0.09 0.10 0.01 -0.04 1.64 1.80 2dwvA17 LEU 14 HG 0.07 -0.07 -0.00 -0.04 1.64 1.59 2dwvA17 LEU 14 HD13 0.18 0.01 -0.18 -0.04 0.93 0.89 2dwvA17 LEU 14 HD23 -0.62 -0.00 -0.00 -0.04 0.89 0.23 2dwvA17 PRO 15 HA 0.05 0.14 0.38 -0.51 4.44 4.50 2dwvA17 PRO 15 HB2 0.11 0.09 -0.01 -0.04 2.28 2.44 2dwvA17 PRO 15 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2dwvA17 PRO 15 HG2 0.13 -0.05 -0.03 -0.04 2.03 2.04 2dwvA17 PRO 15 HG3 -0.25 0.04 0.02 -0.04 2.03 1.80 2dwvA17 PRO 15 HD2 -0.20 0.03 0.19 -0.04 3.68 3.67 2dwvA17 PRO 15 HD3 -0.14 0.16 0.17 -0.04 3.65 3.80 2dwvA17 PRO 16 HA 0.07 0.06 0.48 -0.51 4.44 4.54 2dwvA17 PRO 16 HB2 0.04 0.02 0.06 -0.04 2.28 2.36 2dwvA17 PRO 16 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 2dwvA17 PRO 16 HG2 0.06 0.02 0.17 -0.04 2.03 2.24 2dwvA17 PRO 16 HG3 0.04 0.04 0.11 -0.04 2.03 2.18 2dwvA17 PRO 16 HD2 0.07 0.09 0.21 -0.04 3.68 4.01 2dwvA17 PRO 16 HD3 0.05 0.17 0.20 -0.04 3.65 4.03 2dwvA17 GLY 17 H 0.08 0.23 0.20 -0.55 8.43 8.39 2dwvA17 GLY 17 HA2 -0.02 -0.00 0.32 -0.51 4.01 3.81 2dwvA17 GLY 17 HA3 0.04 0.13 0.73 -0.51 4.01 4.40 2dwvA17 TRP 18 H 0.31 0.42 -0.07 -0.55 7.97 8.08 2dwvA17 TRP 18 HA 0.05 0.20 0.89 -0.75 4.62 5.01 2dwvA17 TRP 18 HB2 -0.02 0.11 0.11 -0.04 3.23 3.39 2dwvA17 TRP 18 HB3 -0.03 0.00 0.02 -0.04 3.23 3.17 2dwvA17 TRP 18 HD1 -0.00 0.03 -0.18 -0.04 7.22 7.03 2dwvA17 TRP 18 HE1 -0.00 0.01 -0.05 -0.04 10.20 10.11 2dwvA17 TRP 18 HE3 0.02 -0.00 -0.01 -0.04 7.59 7.56 2dwvA17 TRP 18 HZ2 -0.00 0.01 -0.06 -0.04 7.44 7.35 2dwvA17 TRP 18 HZ3 0.09 0.01 -0.32 -0.04 7.13 6.87 2dwvA17 TRP 18 HH2 0.02 0.03 -0.17 -0.04 7.19 7.03 2dwvA17 GLU 19 H 0.12 0.39 0.36 -0.55 8.60 8.92 2dwvA17 GLU 19 HA 0.11 0.16 0.88 -0.75 4.29 4.68 2dwvA17 GLU 19 HB2 0.09 0.04 -0.07 -0.04 2.09 2.10 2dwvA17 GLU 19 HB3 0.02 -0.04 0.08 -0.04 1.99 2.02 2dwvA17 GLU 19 HG2 0.03 -0.01 -0.07 -0.04 2.34 2.25 2dwvA17 GLU 19 HG3 -0.01 0.02 -0.24 -0.04 2.34 2.07 2dwvA17 ARG 20 H 0.05 0.20 0.17 -0.55 8.46 8.33 2dwvA17 ARG 20 HA -0.03 0.27 1.09 -0.75 4.34 4.92 2dwvA17 ARG 20 HB2 0.17 -0.03 0.04 -0.04 1.90 2.04 2dwvA17 ARG 20 HB3 0.03 -0.05 0.16 -0.04 1.80 1.90 2dwvA17 ARG 20 HG2 -0.13 0.03 -0.30 -0.04 1.67 1.23 2dwvA17 ARG 20 HG3 -0.29 0.11 0.01 -0.04 1.67 1.46 2dwvA17 ARG 20 HD2 0.01 0.02 -0.05 -0.04 3.22 3.15 2dwvA17 ARG 20 HD3 0.23 -0.02 -0.02 -0.04 3.22 3.36 2dwvA17 VAL 21 H -0.42 0.63 0.26 -0.55 8.24 8.16 2dwvA17 VAL 21 HA -0.23 0.12 0.73 -0.75 4.13 4.00 2dwvA17 VAL 21 HB -1.75 -0.03 -0.04 -0.04 2.12 0.25 2dwvA17 VAL 21 HG13 -0.24 -0.00 -0.17 -0.04 0.97 0.52 2dwvA17 VAL 21 HG23 -0.31 0.02 -0.19 -0.04 0.95 0.42 2dwvA17 GLU 22 H -0.13 0.24 0.14 -0.55 8.60 8.31 2dwvA17 GLU 22 HA -0.09 0.29 0.92 -0.75 4.29 4.67 2dwvA17 GLU 22 HB2 -0.03 0.04 0.09 -0.04 2.09 2.14 2dwvA17 GLU 22 HB3 -0.06 0.03 -0.02 -0.04 1.99 1.90 2dwvA17 GLU 22 HG2 -0.05 -0.02 0.14 -0.04 2.34 2.36 2dwvA17 GLU 22 HG3 -0.03 -0.02 0.11 -0.04 2.34 2.35 2dwvA17 SER 23 H 0.02 0.81 0.13 -0.55 8.46 8.88 2dwvA17 SER 23 HA 0.05 0.15 0.68 -0.75 4.49 4.61 2dwvA17 SER 23 HB2 0.31 -0.11 -0.29 -0.04 3.95 3.83 2dwvA17 SER 23 HB3 0.22 -0.09 -0.00 -0.04 3.93 4.01 2dwvA17 SER 24 H -0.03 0.14 0.12 -0.55 8.46 8.14 2dwvA17 SER 24 HA -0.04 0.23 0.63 -0.75 4.49 4.55 2dwvA17 SER 24 HB2 -0.10 -0.10 0.22 -0.04 3.95 3.93 2dwvA17 SER 24 HB3 -0.06 0.08 0.10 -0.04 3.93 4.01 2dwvA17 GLU 25 H -0.27 0.10 0.12 -0.55 8.60 8.01 2dwvA17 GLU 25 HA -0.25 0.12 0.22 -0.75 4.29 3.63 2dwvA17 GLU 25 HB2 -0.42 -0.03 0.13 -0.04 2.09 1.73 2dwvA17 GLU 25 HB3 -1.45 0.01 -0.02 -0.04 1.99 0.49 2dwvA17 GLU 25 HG2 -0.35 0.01 0.02 -0.04 2.34 1.97 2dwvA17 GLU 25 HG3 -0.42 0.05 0.05 -0.04 2.34 1.98 2dwvA17 PHE 26 H -0.18 -0.12 -0.75 -0.55 8.34 6.73 2dwvA17 PHE 26 HA -0.02 0.21 0.71 -0.75 4.62 4.77 2dwvA17 PHE 26 HB2 0.17 -0.04 -0.27 -0.04 3.15 2.97 2dwvA17 PHE 26 HB3 -0.06 0.05 -0.07 -0.04 3.06 2.94 2dwvA17 PHE 26 HD2 0.06 0.05 -0.16 -0.04 7.28 7.19 2dwvA17 PHE 26 HE2 0.02 0.02 -0.08 -0.04 7.38 7.29 2dwvA17 PHE 26 HZ 0.00 0.02 -0.07 -0.04 7.32 7.23 2dwvA17 GLY 27 H 0.04 0.03 -0.42 -0.55 8.43 7.53 2dwvA17 GLY 27 HA2 0.00 0.14 0.47 -0.51 4.01 4.11 2dwvA17 GLY 27 HA3 0.00 0.07 0.49 -0.51 4.01 4.06 2dwvA17 THR 28 H -0.03 0.47 0.27 -0.55 8.28 8.45 2dwvA17 THR 28 HA -0.12 0.19 0.74 -0.75 4.39 4.45 2dwvA17 THR 28 HB -0.13 -0.02 0.02 -0.04 4.32 4.15 2dwvA17 THR 28 HG23 -0.18 -0.01 0.04 -0.04 1.22 1.02 2dwvA17 TYR 29 H -0.45 0.54 0.29 -0.55 8.29 8.12 2dwvA17 TYR 29 HA -0.42 0.15 0.65 -0.75 4.56 4.18 2dwvA17 TYR 29 HB2 -0.03 0.05 0.13 -0.04 3.06 3.17 2dwvA17 TYR 29 HB3 -0.31 0.11 -0.10 -0.04 2.98 2.64 2dwvA17 TYR 29 HD2 -0.05 0.07 -0.33 -0.04 7.15 6.79 2dwvA17 TYR 29 HE2 -0.03 -0.04 -0.22 -0.04 6.85 6.52 2dwvA17 TYR 30 H 0.34 0.59 0.40 -0.55 8.29 9.06 2dwvA17 TYR 30 HA 0.12 0.25 1.12 -0.75 4.56 5.30 2dwvA17 TYR 30 HB2 0.35 0.07 0.09 -0.04 3.06 3.53 2dwvA17 TYR 30 HB3 0.44 -0.01 0.08 -0.04 2.98 3.45 2dwvA17 TYR 30 HD2 0.08 0.05 -0.12 -0.04 7.15 7.12 2dwvA17 TYR 30 HE2 0.09 0.00 -0.24 -0.04 6.85 6.66 2dwvA17 VAL 31 H 0.23 0.53 0.40 -0.55 8.24 8.86 2dwvA17 VAL 31 HA -0.04 0.30 1.09 -0.75 4.13 4.73 2dwvA17 VAL 31 HB -0.10 -0.06 0.07 -0.04 2.12 1.99 2dwvA17 VAL 31 HG13 -0.24 0.02 -0.16 -0.04 0.97 0.56 2dwvA17 VAL 31 HG23 0.07 -0.01 -0.21 -0.04 0.95 0.76 2dwvA17 ASP 32 H -0.45 0.72 0.29 -0.55 8.40 8.42 2dwvA17 ASP 32 HA -1.78 0.15 0.83 -0.75 4.63 3.07 2dwvA17 ASP 32 HB2 -0.86 0.12 0.00 -0.04 2.71 1.94 2dwvA17 ASP 32 HB3 -0.36 -0.11 0.20 -0.04 2.70 2.39 2dwvA17 HIS 33 H -0.44 0.35 0.16 -0.55 8.41 7.94 2dwvA17 HIS 33 HA -0.18 0.11 0.58 -0.75 4.63 4.39 2dwvA17 HIS 33 HB2 -0.20 0.26 0.23 -0.04 3.26 3.52 2dwvA17 HIS 33 HB3 -0.12 0.01 0.01 -0.04 3.20 3.06 2dwvA17 HIS 33 HD2 -0.11 0.10 0.00 -0.04 6.97 6.92 2dwvA17 HIS 33 HE1 -0.05 -0.00 -0.00 -0.04 7.75 7.66 2dwvA17 THR 34 H -0.16 0.04 -0.11 -0.55 8.28 7.50 2dwvA17 THR 34 HA -0.02 0.13 0.39 -0.75 4.39 4.14 2dwvA17 THR 34 HB -0.03 -0.03 0.03 -0.04 4.32 4.25 2dwvA17 THR 34 HG23 0.01 0.02 -0.02 -0.04 1.22 1.18 2dwvA17 ASN 35 H -0.12 -0.03 -0.24 -0.55 8.53 7.59 2dwvA17 ASN 35 HA -0.04 0.22 0.73 -0.75 4.76 4.92 2dwvA17 ASN 35 HB2 -0.05 -0.07 -0.02 -0.04 2.88 2.70 2dwvA17 ASN 35 HB3 -0.03 0.05 0.03 -0.04 2.79 2.80 2dwvA17 ASN 35 HD21 -0.01 -0.18 -0.24 -0.04 7.03 6.56 2dwvA17 ASN 35 HD22 0.02 0.04 -0.13 -0.04 7.74 7.62 2dwvA17 LYS 36 H -0.16 0.06 -0.19 -0.55 8.42 7.58 2dwvA17 LYS 36 HA -0.22 0.08 0.40 -0.75 4.32 3.83 2dwvA17 LYS 36 HB2 -0.07 0.14 -0.01 -0.04 1.87 1.88 2dwvA17 LYS 36 HB3 -0.10 -0.05 0.17 -0.04 1.79 1.76 2dwvA17 LYS 36 HG2 -0.08 0.09 -0.19 -0.04 1.46 1.24 2dwvA17 LYS 36 HG3 -0.06 -0.03 -0.07 -0.04 1.46 1.27 2dwvA17 LYS 36 HD2 -0.11 -0.05 0.01 -0.04 1.69 1.50 2dwvA17 LYS 36 HD3 -0.29 -0.02 0.06 -0.04 1.68 1.39 2dwvA17 LYS 36 HE2 0.04 -0.08 0.03 -0.04 2.99 2.94 2dwvA17 LYS 36 HE3 -0.08 -0.02 0.15 -0.04 2.99 3.00 2dwvA17 ARG 37 H -0.18 0.16 0.13 -0.55 8.46 8.02 2dwvA17 ARG 37 HA -0.05 0.21 0.84 -0.75 4.34 4.58 2dwvA17 ARG 37 HB2 -0.04 -0.10 -0.02 -0.04 1.90 1.71 2dwvA17 ARG 37 HB3 0.01 0.07 0.07 -0.04 1.80 1.91 2dwvA17 ARG 37 HG2 -0.03 0.11 -0.09 -0.04 1.67 1.62 2dwvA17 ARG 37 HG3 -0.04 -0.01 -0.33 -0.04 1.67 1.25 2dwvA17 ARG 37 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 2dwvA17 ARG 37 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 2dwvA17 ALA 38 H 0.00 0.25 0.22 -0.55 8.40 8.33 2dwvA17 ALA 38 HA 0.13 0.29 1.06 -0.75 4.34 5.06 2dwvA17 ALA 38 HB3 0.03 -0.00 0.02 -0.04 1.41 1.41 2dwvA17 GLN 39 H 0.34 0.65 0.39 -0.55 8.47 9.31 2dwvA17 GLN 39 HA 0.21 0.10 0.68 -0.75 4.36 4.59 2dwvA17 GLN 39 HB2 0.22 -0.01 0.04 -0.04 2.15 2.36 2dwvA17 GLN 39 HB3 0.20 0.09 -0.11 -0.04 2.02 2.16 2dwvA17 GLN 39 HG2 0.52 -0.06 -0.20 -0.04 2.40 2.60 2dwvA17 GLN 39 HG3 0.43 0.06 -0.08 -0.04 2.39 2.76 2dwvA17 GLN 39 HE21 -0.06 0.52 -0.24 -0.04 6.97 7.15 2dwvA17 GLN 39 HE22 -0.09 0.06 -0.22 -0.04 7.69 7.40 2dwvA17 TYR 40 H 0.33 0.19 0.12 -0.55 8.29 8.38 2dwvA17 TYR 40 HA 0.20 0.14 0.66 -0.75 4.56 4.80 2dwvA17 TYR 40 HB2 0.08 0.01 0.14 -0.04 3.06 3.25 2dwvA17 TYR 40 HB3 0.10 0.04 0.25 -0.04 2.98 3.33 2dwvA17 TYR 40 HD2 0.05 -0.08 -0.15 -0.04 7.15 6.93 2dwvA17 TYR 40 HE2 -0.07 -0.02 -0.03 -0.04 6.85 6.69 2dwvA17 ARG 41 H 0.39 0.22 -0.46 -0.55 8.46 8.05 2dwvA17 ARG 41 HA 0.20 0.12 0.66 -0.75 4.34 4.56 2dwvA17 ARG 41 HB2 0.03 0.06 0.04 -0.04 1.90 1.99 2dwvA17 ARG 41 HB3 0.11 0.05 -0.10 -0.04 1.80 1.82 2dwvA17 ARG 41 HG2 0.12 -0.20 -0.09 -0.04 1.67 1.46 2dwvA17 ARG 41 HG3 -0.01 0.18 -0.26 -0.04 1.67 1.53 2dwvA17 ARG 41 HD2 0.02 0.10 -0.06 -0.04 3.22 3.24 2dwvA17 ARG 41 HD3 0.06 0.02 -0.08 -0.04 3.22 3.18 2dwvA17 HIS 42 H -0.05 0.12 0.06 -0.55 8.41 7.99 2dwvA17 HIS 42 HA -1.42 0.07 0.37 -0.75 4.63 2.90 2dwvA17 HIS 42 HB2 -0.29 0.01 0.10 -0.04 3.26 3.04 2dwvA17 HIS 42 HB3 -0.29 -0.05 -0.02 -0.04 3.20 2.80 2dwvA17 HIS 42 HD2 -0.11 -0.02 -0.00 -0.04 6.97 6.79 2dwvA17 HIS 42 HE1 -0.13 0.04 -0.32 -0.04 7.75 7.30 2dwvA17 PRO 43 HA -0.80 0.10 0.24 -0.51 4.44 3.47 2dwvA17 PRO 43 HB2 -1.33 0.05 -0.04 -0.04 2.28 0.92 2dwvA17 PRO 43 HB3 -3.48 0.00 0.04 -0.04 2.02 -1.45 2dwvA17 PRO 43 HG2 -0.89 -0.03 0.11 -0.04 2.03 1.18 2dwvA17 PRO 43 HG3 -1.43 0.02 0.07 -0.04 2.03 0.65 2dwvA17 PRO 43 HD2 -1.63 0.06 0.18 -0.04 3.68 2.26 2dwvA17 PRO 43 HD3 -1.06 0.16 0.16 -0.04 3.65 2.87 2dwvA17 SER 44 H -0.31 0.03 -0.10 -0.55 8.46 7.53 2dwvA17 SER 44 HA -0.16 0.03 0.32 -0.75 4.49 3.92 2dwvA17 SER 44 HB2 -0.08 -0.06 0.09 -0.04 3.95 3.85 2dwvA17 SER 44 HB3 -0.07 0.07 0.07 -0.04 3.93 3.96 2dwvA17 GLY 45 H -0.08 -0.05 -0.13 -0.55 8.43 7.62 2dwvA17 GLY 45 HA2 -0.07 -0.05 0.22 -0.51 4.01 3.61 2dwvA17 GLY 45 HA3 -0.07 0.21 0.50 -0.51 4.01 4.14 2dwvA17 PRO 46 HA -0.04 0.01 0.57 -0.51 4.44 4.48 2dwvA17 PRO 46 HB2 -0.02 0.01 0.03 -0.04 2.28 2.26 2dwvA17 PRO 46 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 2dwvA17 PRO 46 HG2 -0.02 0.03 0.16 -0.04 2.03 2.15 2dwvA17 PRO 46 HG3 -0.02 0.00 0.10 -0.04 2.03 2.07 2dwvA17 PRO 46 HD2 -0.03 0.18 0.24 -0.04 3.68 4.02 2dwvA17 PRO 46 HD3 -0.03 0.09 0.17 -0.04 3.65 3.84 2dwvA17 SER 47 H -0.03 0.24 0.28 -0.55 8.46 8.40 2dwvA17 SER 47 HA -0.02 0.08 0.40 -0.75 4.49 4.19 2dwvA17 SER 47 HB2 -0.04 0.20 -0.54 -0.04 3.95 3.53 2dwvA17 SER 47 HB3 -0.03 -0.02 -0.09 -0.04 3.93 3.76 2dwvA17 SER 48 H -0.02 0.21 -0.04 -0.55 8.46 8.06 2dwvA17 SER 48 HA -0.01 0.12 0.58 -0.75 4.49 4.42 2dwvA17 SER 48 HB2 -0.01 0.11 -0.11 -0.04 3.95 3.90 2dwvA17 SER 48 HB3 -0.01 -0.09 0.10 -0.04 3.93 3.89 2dwvA17 GLY 49 H -0.01 0.13 0.06 -0.55 8.43 8.07 2dwvA17 GLY 49 HA2 -0.01 0.22 0.50 -0.51 4.01 4.21 2dwvA17 GLY 49 HA3 -0.00 0.05 0.19 -0.51 4.01 3.74