============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 45 1.000 10.878 0.488 15.699 -99.200 -91.000 PHE 65 1.000 5.881 -3.471 16.554 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ds2B1 PRO 5 HA -0.00 -0.08 0.24 -0.51 4.44 4.09 2ds2B1 PRO 5 HB2 -0.00 -0.11 0.06 -0.04 2.28 2.18 2ds2B1 PRO 5 HB3 -0.00 0.00 0.03 -0.04 2.02 2.02 2ds2B1 PRO 5 HG2 -0.00 0.04 0.03 -0.04 2.03 2.06 2ds2B1 PRO 5 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 2ds2B1 PRO 5 HD2 -0.00 0.01 0.05 -0.04 3.68 3.69 2ds2B1 PRO 5 HD3 -0.00 0.04 0.03 -0.04 3.65 3.67 2ds2B1 ALA 6 H -0.00 0.16 0.10 -0.55 8.40 8.11 2ds2B1 ALA 6 HA -0.00 0.14 0.45 -0.75 4.34 4.18 2ds2B1 ALA 6 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 2ds2B1 LEU 7 H -0.00 0.10 0.00 -0.55 8.37 7.93 2ds2B1 LEU 7 HA -0.00 0.10 0.35 -0.75 4.35 4.05 2ds2B1 LEU 7 HB2 -0.00 0.01 0.10 -0.04 1.64 1.71 2ds2B1 LEU 7 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.60 2ds2B1 LEU 7 HG 0.00 0.04 -0.04 -0.04 1.64 1.60 2ds2B1 LEU 7 HD13 0.00 0.02 -0.38 -0.04 0.93 0.53 2ds2B1 LEU 7 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 2ds2B1 ARG 8 H -0.00 0.03 -0.34 -0.55 8.46 7.60 2ds2B1 ARG 8 HA 0.00 0.09 0.33 -0.75 4.34 4.01 2ds2B1 ARG 8 HB2 -0.00 -0.05 0.05 -0.04 1.90 1.87 2ds2B1 ARG 8 HB3 -0.00 0.10 0.05 -0.04 1.80 1.91 2ds2B1 ARG 8 HG2 0.00 0.02 -0.16 -0.04 1.67 1.49 2ds2B1 ARG 8 HG3 0.00 0.02 0.01 -0.04 1.67 1.66 2ds2B1 ARG 8 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.15 2ds2B1 ARG 8 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 2ds2B1 GLN 9 H -0.00 0.44 -0.14 -0.55 8.47 8.23 2ds2B1 GLN 9 HA -0.00 0.01 0.40 -0.75 4.36 4.02 2ds2B1 GLN 9 HB2 -0.00 0.08 0.16 -0.04 2.15 2.35 2ds2B1 GLN 9 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.97 2ds2B1 GLN 9 HG2 -0.00 -0.06 0.04 -0.04 2.40 2.35 2ds2B1 GLN 9 HG3 -0.00 0.28 0.15 -0.04 2.39 2.77 2ds2B1 GLN 9 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 2ds2B1 GLN 9 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2ds2B1 CYS 10 H -0.00 0.65 -0.14 -0.55 8.50 8.46 2ds2B1 CYS 10 HA 0.00 -0.03 0.39 -0.75 4.58 4.19 2ds2B1 CYS 10 HB2 -0.00 -0.05 0.05 -0.04 2.97 2.93 2ds2B1 CYS 10 HB3 0.00 0.12 0.21 -0.04 2.97 3.26 2ds2B1 CYS 11 H 0.00 0.69 -0.03 -0.55 8.50 8.61 2ds2B1 CYS 11 HA 0.01 -0.00 0.40 -0.75 4.58 4.23 2ds2B1 CYS 11 HB2 0.00 0.07 0.14 -0.04 2.97 3.14 2ds2B1 CYS 11 HB3 0.00 0.05 0.05 -0.04 2.97 3.03 2ds2B1 ASN 12 H 0.00 0.49 -0.20 -0.55 8.53 8.27 2ds2B1 ASN 12 HA 0.00 0.03 0.38 -0.75 4.76 4.42 2ds2B1 ASN 12 HB2 0.00 0.12 0.19 -0.04 2.88 3.15 2ds2B1 ASN 12 HB3 0.00 -0.06 -0.00 -0.04 2.79 2.69 2ds2B1 ASN 12 HD21 0.00 -0.07 -0.08 -0.04 7.03 6.84 2ds2B1 ASN 12 HD22 0.00 -0.05 -0.05 -0.04 7.74 7.60 2ds2B1 GLN 13 H 0.00 0.51 -0.14 -0.55 8.47 8.30 2ds2B1 GLN 13 HA 0.00 0.02 0.47 -0.75 4.36 4.10 2ds2B1 GLN 13 HB2 0.00 0.13 0.16 -0.04 2.15 2.40 2ds2B1 GLN 13 HB3 0.00 -0.07 -0.00 -0.04 2.02 1.91 2ds2B1 GLN 13 HG2 0.00 -0.06 0.01 -0.04 2.40 2.31 2ds2B1 GLN 13 HG3 0.00 0.22 0.07 -0.04 2.39 2.64 2ds2B1 GLN 13 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.86 2ds2B1 GLN 13 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 2ds2B1 LEU 14 H 0.01 0.64 -0.01 -0.55 8.37 8.47 2ds2B1 LEU 14 HA 0.01 -0.04 0.37 -0.75 4.35 3.94 2ds2B1 LEU 14 HB2 0.01 0.10 0.10 -0.04 1.64 1.81 2ds2B1 LEU 14 HB3 0.01 0.10 0.02 -0.04 1.64 1.73 2ds2B1 LEU 14 HG 0.02 -0.01 -0.03 -0.04 1.64 1.58 2ds2B1 LEU 14 HD13 0.03 -0.01 0.01 -0.04 0.93 0.91 2ds2B1 LEU 14 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.72 2ds2B1 ARG 15 H 0.01 0.42 -0.48 -0.55 8.46 7.85 2ds2B1 ARG 15 HA 0.01 0.06 0.50 -0.75 4.34 4.15 2ds2B1 ARG 15 HB2 0.00 0.12 0.09 -0.04 1.90 2.07 2ds2B1 ARG 15 HB3 0.00 -0.09 0.10 -0.04 1.80 1.77 2ds2B1 ARG 15 HG2 0.01 -0.06 -0.01 -0.04 1.67 1.56 2ds2B1 ARG 15 HG3 0.01 0.29 0.05 -0.04 1.67 1.98 2ds2B1 ARG 15 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.10 2ds2B1 ARG 15 HD3 0.00 -0.07 0.01 -0.04 3.22 3.12 2ds2B1 GLN 16 H 0.01 0.44 -0.39 -0.55 8.47 7.98 2ds2B1 GLN 16 HA 0.00 0.11 0.74 -0.75 4.36 4.46 2ds2B1 GLN 16 HB2 0.00 0.10 0.10 -0.04 2.15 2.31 2ds2B1 GLN 16 HB3 0.00 -0.12 0.10 -0.04 2.02 1.96 2ds2B1 GLN 16 HG2 0.00 -0.05 -0.03 -0.04 2.40 2.28 2ds2B1 GLN 16 HG3 0.00 0.34 0.10 -0.04 2.39 2.79 2ds2B1 GLN 16 HE21 0.00 -0.09 -0.05 -0.04 6.97 6.79 2ds2B1 GLN 16 HE22 0.00 0.15 -0.18 -0.04 7.69 7.62 2ds2B1 VAL 17 H 0.01 0.27 -0.21 -0.55 8.24 7.76 2ds2B1 VAL 17 HA 0.01 0.04 0.60 -0.75 4.13 4.02 2ds2B1 VAL 17 HB 0.01 -0.09 -0.02 -0.04 2.12 1.98 2ds2B1 VAL 17 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 2ds2B1 VAL 17 HG23 0.01 0.10 -0.13 -0.04 0.95 0.89 2ds2B1 ASP 18 H 0.01 0.06 0.12 -0.55 8.40 8.04 2ds2B1 ASP 18 HA 0.01 0.09 0.42 -0.75 4.63 4.39 2ds2B1 ASP 18 HB2 0.01 -0.04 0.14 -0.04 2.71 2.78 2ds2B1 ASP 18 HB3 0.01 -0.02 0.02 -0.04 2.70 2.67 2ds2B1 ARG 19 H 0.01 0.14 0.19 -0.55 8.46 8.25 2ds2B1 ARG 19 HA 0.01 0.14 0.36 -0.75 4.34 4.10 2ds2B1 ARG 19 HB2 0.01 -0.02 0.11 -0.04 1.90 1.97 2ds2B1 ARG 19 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 2ds2B1 ARG 19 HG2 0.01 0.09 0.07 -0.04 1.67 1.80 2ds2B1 ARG 19 HG3 0.01 -0.01 0.14 -0.04 1.67 1.77 2ds2B1 ARG 19 HD2 0.01 0.01 0.05 -0.04 3.22 3.24 2ds2B1 ARG 19 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 2ds2B1 PRO 20 HA 0.02 0.12 0.53 -0.51 4.44 4.59 2ds2B1 PRO 20 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 2ds2B1 PRO 20 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2ds2B1 PRO 20 HG2 0.01 0.03 -0.08 -0.04 2.03 1.95 2ds2B1 PRO 20 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 2ds2B1 PRO 20 HD2 0.01 -0.07 -0.11 -0.04 3.68 3.47 2ds2B1 PRO 20 HD3 0.01 0.13 0.07 -0.04 3.65 3.82 2ds2B1 CYS 21 H 0.02 0.62 -0.50 -0.55 8.50 8.09 2ds2B1 CYS 21 HA 0.02 0.13 0.81 -0.75 4.58 4.79 2ds2B1 CYS 21 HB2 0.01 0.15 0.05 -0.04 2.97 3.14 2ds2B1 CYS 21 HB3 0.01 -0.06 0.07 -0.04 2.97 2.95 2ds2B1 VAL 22 H 0.03 0.40 -0.22 -0.55 8.24 7.90 2ds2B1 VAL 22 HA 0.03 0.05 0.33 -0.75 4.13 3.79 2ds2B1 VAL 22 HB 0.03 0.06 0.16 -0.04 2.12 2.34 2ds2B1 VAL 22 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 2ds2B1 VAL 22 HG23 0.02 0.03 0.01 -0.04 0.95 0.96 2ds2B1 CYS 23 H 0.07 0.19 -0.11 -0.55 8.50 8.10 2ds2B1 CYS 23 HA 0.21 0.09 0.48 -0.75 4.58 4.61 2ds2B1 CYS 23 HB2 0.11 0.07 0.10 -0.04 2.97 3.20 2ds2B1 CYS 23 HB3 0.27 -0.06 0.02 -0.04 2.97 3.16 2ds2B1 PRO 24 HA 0.01 0.02 0.47 -0.51 4.44 4.43 2ds2B1 PRO 24 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 2ds2B1 PRO 24 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 2ds2B1 PRO 24 HG2 0.03 0.08 0.16 -0.04 2.03 2.26 2ds2B1 PRO 24 HG3 0.03 0.13 0.15 -0.04 2.03 2.30 2ds2B1 PRO 24 HD2 0.06 -0.08 -0.27 -0.04 3.68 3.35 2ds2B1 PRO 24 HD3 0.07 0.10 0.05 -0.04 3.65 3.83 2ds2B1 VAL 25 H 0.03 0.72 -0.19 -0.55 8.24 8.25 2ds2B1 VAL 25 HA -0.01 0.03 0.53 -0.75 4.13 3.93 2ds2B1 VAL 25 HB 0.00 -0.07 0.05 -0.04 2.12 2.06 2ds2B1 VAL 25 HG13 0.01 0.05 0.02 -0.04 0.97 1.01 2ds2B1 VAL 25 HG23 0.02 0.07 -0.00 -0.04 0.95 1.00 2ds2B1 LEU 26 H 0.06 0.50 -0.13 -0.55 8.37 8.26 2ds2B1 LEU 26 HA 0.03 0.01 0.53 -0.75 4.35 4.16 2ds2B1 LEU 26 HB2 0.27 0.09 0.20 -0.04 1.64 2.16 2ds2B1 LEU 26 HB3 0.27 -0.04 -0.01 -0.04 1.64 1.83 2ds2B1 LEU 26 HG 0.07 0.09 0.06 -0.04 1.64 1.82 2ds2B1 LEU 26 HD13 0.09 0.05 -0.02 -0.04 0.93 1.01 2ds2B1 LEU 26 HD23 0.05 -0.02 0.04 -0.04 0.89 0.93 2ds2B1 ARG 27 H -0.12 0.60 -0.13 -0.55 8.46 8.24 2ds2B1 ARG 27 HA -0.96 0.04 0.45 -0.75 4.34 3.11 2ds2B1 ARG 27 HB2 -0.57 0.03 0.10 -0.04 1.90 1.42 2ds2B1 ARG 27 HB3 -0.21 0.15 0.15 -0.04 1.80 1.85 2ds2B1 ARG 27 HG2 -0.18 -0.03 -0.01 -0.04 1.67 1.41 2ds2B1 ARG 27 HG3 -0.21 -0.04 -0.12 -0.04 1.67 1.26 2ds2B1 ARG 27 HD2 -0.57 -0.04 0.05 -0.04 3.22 2.62 2ds2B1 ARG 27 HD3 -1.19 -0.04 -0.01 -0.04 3.22 1.95 2ds2B1 GLN 28 H -0.10 0.42 -0.26 -0.55 8.47 7.98 2ds2B1 GLN 28 HA -0.07 0.00 0.42 -0.75 4.36 3.96 2ds2B1 GLN 28 HB2 -0.04 0.15 0.16 -0.04 2.15 2.38 2ds2B1 GLN 28 HB3 -0.04 -0.06 0.04 -0.04 2.02 1.92 2ds2B1 GLN 28 HG2 -0.05 0.27 0.14 -0.04 2.40 2.71 2ds2B1 GLN 28 HG3 -0.03 -0.04 0.03 -0.04 2.39 2.31 2ds2B1 GLN 28 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 2ds2B1 GLN 28 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.64 2ds2B1 ALA 29 H -0.07 0.47 -0.21 -0.55 8.40 8.05 2ds2B1 ALA 29 HA -0.05 0.02 0.47 -0.75 4.34 4.03 2ds2B1 ALA 29 HB3 -0.03 0.03 0.12 -0.04 1.41 1.48 2ds2B1 ALA 30 H -0.14 0.60 -0.19 -0.55 8.40 8.12 2ds2B1 ALA 30 HA -0.24 -0.00 0.43 -0.75 4.34 3.77 2ds2B1 ALA 30 HB3 -0.48 0.03 0.10 -0.04 1.41 1.02 2ds2B1 GLN 31 H -0.12 0.58 -0.11 -0.55 8.47 8.27 2ds2B1 GLN 31 HA -0.00 0.00 0.43 -0.75 4.36 4.03 2ds2B1 GLN 31 HB2 -0.04 0.10 0.15 -0.04 2.15 2.31 2ds2B1 GLN 31 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.94 2ds2B1 GLN 31 HG2 0.00 0.22 0.07 -0.04 2.40 2.64 2ds2B1 GLN 31 HG3 0.00 -0.04 -0.00 -0.04 2.39 2.30 2ds2B1 GLN 31 HE21 0.11 -0.01 0.01 -0.04 6.97 7.04 2ds2B1 GLN 31 HE22 0.05 0.00 0.04 -0.04 7.69 7.73 2ds2B1 GLN 32 H -0.07 0.48 -0.35 -0.55 8.47 7.98 2ds2B1 GLN 32 HA -0.03 0.00 0.45 -0.75 4.36 4.02 2ds2B1 GLN 32 HB2 -0.05 0.16 0.19 -0.04 2.15 2.42 2ds2B1 GLN 32 HB3 -0.03 -0.07 0.01 -0.04 2.02 1.89 2ds2B1 GLN 32 HG2 -0.03 0.20 0.09 -0.04 2.40 2.61 2ds2B1 GLN 32 HG3 -0.03 -0.05 0.01 -0.04 2.39 2.28 2ds2B1 GLN 32 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.87 2ds2B1 GLN 32 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.60 2ds2B1 VAL 33 H -0.09 0.46 -0.18 -0.55 8.24 7.88 2ds2B1 VAL 33 HA -0.04 0.02 0.42 -0.75 4.13 3.78 2ds2B1 VAL 33 HB -0.13 0.10 0.13 -0.04 2.12 2.18 2ds2B1 VAL 33 HG13 -0.06 -0.02 -0.11 -0.04 0.97 0.74 2ds2B1 VAL 33 HG23 -0.07 0.06 0.03 -0.04 0.95 0.93 2ds2B1 LEU 34 H -0.10 0.54 -0.11 -0.55 8.37 8.15 2ds2B1 LEU 34 HA -0.02 -0.04 0.34 -0.75 4.35 3.87 2ds2B1 LEU 34 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.66 2ds2B1 LEU 34 HB3 0.01 0.11 0.17 -0.04 1.64 1.90 2ds2B1 LEU 34 HG 0.16 -0.05 -0.00 -0.04 1.64 1.71 2ds2B1 LEU 34 HD13 0.04 0.01 -0.26 -0.04 0.93 0.68 2ds2B1 LEU 34 HD23 0.07 -0.01 0.05 -0.04 0.89 0.96 2ds2B1 GLN 35 H -0.02 0.52 -0.20 -0.55 8.47 8.23 2ds2B1 GLN 35 HA 0.00 0.03 0.49 -0.75 4.36 4.12 2ds2B1 GLN 35 HB2 0.00 -0.07 0.09 -0.04 2.15 2.13 2ds2B1 GLN 35 HB3 -0.01 0.08 0.20 -0.04 2.02 2.25 2ds2B1 GLN 35 HG2 -0.01 0.06 -0.40 -0.04 2.40 2.01 2ds2B1 GLN 35 HG3 -0.00 -0.05 -0.03 -0.04 2.39 2.26 2ds2B1 GLN 35 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 2ds2B1 GLN 35 HE22 -0.01 0.00 -0.06 -0.04 7.69 7.59 2ds2B1 ARG 36 H -0.02 0.61 0.00 -0.55 8.46 8.50 2ds2B1 ARG 36 HA -0.01 0.04 0.49 -0.75 4.34 4.11 2ds2B1 ARG 36 HB2 -0.02 0.13 0.12 -0.04 1.90 2.08 2ds2B1 ARG 36 HB3 -0.01 -0.10 0.08 -0.04 1.80 1.73 2ds2B1 ARG 36 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 2ds2B1 ARG 36 HG3 -0.01 0.01 0.09 -0.04 1.67 1.71 2ds2B1 ARG 36 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.11 2ds2B1 ARG 36 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.16 2ds2B1 GLN 37 H -0.01 0.46 -0.32 -0.55 8.47 8.05 2ds2B1 GLN 37 HA -0.01 0.14 0.97 -0.75 4.36 4.71 2ds2B1 GLN 37 HB2 -0.02 0.12 -0.09 -0.04 2.15 2.12 2ds2B1 GLN 37 HB3 -0.01 -0.12 0.03 -0.04 2.02 1.88 2ds2B1 GLN 37 HG2 -0.02 0.03 -0.08 -0.04 2.40 2.29 2ds2B1 GLN 37 HG3 -0.02 -0.08 -0.04 -0.04 2.39 2.20 2ds2B1 GLN 37 HE21 -0.01 -0.03 -0.06 -0.04 6.97 6.83 2ds2B1 GLN 37 HE22 -0.02 -0.02 -0.11 -0.04 7.69 7.50 2ds2B1 ILE 38 H -0.00 0.10 0.10 -0.55 8.25 7.90 2ds2B1 ILE 38 HA 0.00 0.19 0.68 -0.75 4.18 4.30 2ds2B1 ILE 38 HB 0.00 -0.05 0.19 -0.04 1.89 1.98 2ds2B1 ILE 38 HG12 0.00 0.07 -0.03 -0.04 1.49 1.49 2ds2B1 ILE 38 HG13 -0.00 0.01 -0.03 -0.04 1.21 1.14 2ds2B1 ILE 38 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 2ds2B1 ILE 38 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 2ds2B1 ILE 39 H 0.01 0.36 0.08 -0.55 8.25 8.15 2ds2B1 ILE 39 HA 0.01 0.04 0.76 -0.75 4.18 4.24 2ds2B1 ILE 39 HB 0.03 0.06 0.15 -0.04 1.89 2.09 2ds2B1 ILE 39 HG12 0.00 0.29 -0.16 -0.04 1.49 1.58 2ds2B1 ILE 39 HG13 0.01 -0.04 -0.04 -0.04 1.21 1.09 2ds2B1 ILE 39 HG23 0.04 -0.03 -0.14 -0.04 0.93 0.76 2ds2B1 ILE 39 HD13 -0.01 0.01 -0.27 -0.04 0.88 0.58 2ds2B1 GLN 40 H 0.01 0.19 0.05 -0.55 8.47 8.17 2ds2B1 GLN 40 HA 0.01 0.09 0.32 -0.75 4.36 4.03 2ds2B1 GLN 40 HB2 0.01 -0.13 0.11 -0.04 2.15 2.10 2ds2B1 GLN 40 HB3 0.01 0.02 0.02 -0.04 2.02 2.02 2ds2B1 GLN 40 HG2 0.01 0.04 0.02 -0.04 2.40 2.42 2ds2B1 GLN 40 HG3 0.01 0.07 0.10 -0.04 2.39 2.53 2ds2B1 GLN 40 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 2ds2B1 GLN 40 HE22 0.01 0.00 0.01 -0.04 7.69 7.66 2ds2B1 GLY 41 H 0.02 0.02 -0.04 -0.55 8.43 7.88 2ds2B1 GLY 41 HA2 0.02 0.27 0.53 -0.51 4.01 4.32 2ds2B1 GLY 41 HA3 0.02 0.03 0.36 -0.51 4.01 3.90 2ds2B1 PRO 42 HA 0.03 0.13 0.44 -0.51 4.44 4.53 2ds2B1 PRO 42 HB2 0.02 -0.00 0.09 -0.04 2.28 2.34 2ds2B1 PRO 42 HB3 0.02 0.09 0.09 -0.04 2.02 2.17 2ds2B1 PRO 42 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 2ds2B1 PRO 42 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 2ds2B1 PRO 42 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 2ds2B1 PRO 42 HD3 0.02 0.22 0.26 -0.04 3.65 4.10 2ds2B1 GLN 43 H 0.02 0.14 -0.12 -0.55 8.47 7.97 2ds2B1 GLN 43 HA 0.03 0.12 0.43 -0.75 4.36 4.19 2ds2B1 GLN 43 HB2 0.02 0.07 0.03 -0.04 2.15 2.23 2ds2B1 GLN 43 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2ds2B1 GLN 43 HG2 0.02 0.06 -0.13 -0.04 2.40 2.31 2ds2B1 GLN 43 HG3 0.01 0.09 -0.02 -0.04 2.39 2.43 2ds2B1 GLN 43 HE21 0.02 0.04 -0.05 -0.04 6.97 6.94 2ds2B1 GLN 43 HE22 0.02 0.11 0.02 -0.04 7.69 7.80 2ds2B1 GLN 44 H 0.03 0.06 -0.17 -0.55 8.47 7.85 2ds2B1 GLN 44 HA 0.03 0.08 0.42 -0.75 4.36 4.13 2ds2B1 GLN 44 HB2 0.02 -0.12 0.11 -0.04 2.15 2.12 2ds2B1 GLN 44 HB3 0.02 0.09 -0.03 -0.04 2.02 2.06 2ds2B1 GLN 44 HG2 0.01 0.05 0.04 -0.04 2.40 2.46 2ds2B1 GLN 44 HG3 0.01 -0.04 0.04 -0.04 2.39 2.37 2ds2B1 GLN 44 HE21 0.00 0.08 0.06 -0.04 6.97 7.07 2ds2B1 GLN 44 HE22 0.01 0.01 0.03 -0.04 7.69 7.69 2ds2B1 LEU 45 H 0.06 0.45 -0.19 -0.55 8.37 8.14 2ds2B1 LEU 45 HA 0.12 0.05 0.41 -0.75 4.35 4.18 2ds2B1 LEU 45 HB2 0.09 0.06 0.05 -0.04 1.64 1.80 2ds2B1 LEU 45 HB3 0.09 0.08 0.12 -0.04 1.64 1.89 2ds2B1 LEU 45 HG 0.25 -0.03 -0.14 -0.04 1.64 1.68 2ds2B1 LEU 45 HD13 0.31 -0.00 0.03 -0.04 0.93 1.23 2ds2B1 LEU 45 HD23 0.05 0.02 -0.02 -0.04 0.89 0.90 2ds2B1 ARG 46 H 0.08 0.46 -0.21 -0.55 8.46 8.25 2ds2B1 ARG 46 HA 0.14 0.03 0.41 -0.75 4.34 4.16 2ds2B1 ARG 46 HB2 0.05 0.02 0.14 -0.04 1.90 2.07 2ds2B1 ARG 46 HB3 0.05 0.16 0.24 -0.04 1.80 2.20 2ds2B1 ARG 46 HG2 0.05 -0.03 -0.30 -0.04 1.67 1.36 2ds2B1 ARG 46 HG3 0.04 -0.01 0.01 -0.04 1.67 1.67 2ds2B1 ARG 46 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 2ds2B1 ARG 46 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 2ds2B1 ARG 47 H 0.06 0.49 -0.07 -0.55 8.46 8.39 2ds2B1 ARG 47 HA 0.05 0.01 0.41 -0.75 4.34 4.05 2ds2B1 ARG 47 HB2 0.03 0.06 0.17 -0.04 1.90 2.12 2ds2B1 ARG 47 HB3 0.02 -0.01 -0.02 -0.04 1.80 1.74 2ds2B1 ARG 47 HG2 0.02 -0.01 0.02 -0.04 1.67 1.65 2ds2B1 ARG 47 HG3 0.03 -0.02 0.03 -0.04 1.67 1.66 2ds2B1 ARG 47 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 2ds2B1 ARG 47 HD3 0.03 0.18 -0.04 -0.04 3.22 3.34 2ds2B1 LEU 48 H 0.05 0.54 -0.25 -0.55 8.37 8.17 2ds2B1 LEU 48 HA -0.05 -0.01 0.41 -0.75 4.35 3.95 2ds2B1 LEU 48 HB2 -0.04 0.04 0.12 -0.04 1.64 1.73 2ds2B1 LEU 48 HB3 -0.05 0.17 0.22 -0.04 1.64 1.94 2ds2B1 LEU 48 HG -0.17 -0.05 0.01 -0.04 1.64 1.38 2ds2B1 LEU 48 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.69 2ds2B1 LEU 48 HD23 -0.80 0.01 -0.23 -0.04 0.89 -0.18 2ds2B1 PHE 49 H 0.23 0.53 -0.05 -0.55 8.34 8.51 2ds2B1 PHE 49 HA 0.16 -0.00 0.45 -0.75 4.62 4.48 2ds2B1 PHE 49 HB2 0.08 0.10 0.13 -0.04 3.15 3.42 2ds2B1 PHE 49 HB3 0.17 0.03 -0.03 -0.04 3.06 3.19 2ds2B1 PHE 49 HD2 0.18 0.17 0.02 -0.04 7.28 7.61 2ds2B1 PHE 49 HE2 -0.05 0.01 -0.00 -0.04 7.38 7.31 2ds2B1 PHE 49 HZ -0.02 -0.00 -0.05 -0.04 7.32 7.20 2ds2B1 ASP 50 H 0.14 0.54 -0.18 -0.55 8.40 8.36 2ds2B1 ASP 50 HA 0.05 0.03 0.44 -0.75 4.63 4.41 2ds2B1 ASP 50 HB2 0.05 0.05 0.18 -0.04 2.71 2.95 2ds2B1 ASP 50 HB3 0.03 -0.05 -0.04 -0.04 2.70 2.60 2ds2B1 ALA 51 H 0.04 0.63 -0.15 -0.55 8.40 8.38 2ds2B1 ALA 51 HA 0.02 -0.03 0.38 -0.75 4.34 3.95 2ds2B1 ALA 51 HB3 0.00 0.03 0.12 -0.04 1.41 1.53 2ds2B1 ALA 52 H 0.05 0.46 -0.10 -0.55 8.40 8.26 2ds2B1 ALA 52 HA 0.07 -0.01 0.43 -0.75 4.34 4.08 2ds2B1 ALA 52 HB3 0.19 0.02 0.09 -0.04 1.41 1.67 2ds2B1 ARG 53 H 0.10 0.72 -0.04 -0.55 8.46 8.69 2ds2B1 ARG 53 HA -0.34 -0.07 0.48 -0.75 4.34 3.66 2ds2B1 ARG 53 HB2 -0.09 0.06 0.21 -0.04 1.90 2.05 2ds2B1 ARG 53 HB3 -0.24 -0.06 0.07 -0.04 1.80 1.53 2ds2B1 ARG 53 HG2 -1.41 -0.09 0.12 -0.04 1.67 0.25 2ds2B1 ARG 53 HG3 -0.16 0.06 0.12 -0.04 1.67 1.65 2ds2B1 ARG 53 HD2 -0.19 -0.05 0.02 -0.04 3.22 2.96 2ds2B1 ARG 53 HD3 -0.19 0.18 -0.04 -0.04 3.22 3.12 2ds2B1 ASN 54 H -0.01 0.53 -0.26 -0.55 8.53 8.25 2ds2B1 ASN 54 HA -0.03 0.01 0.62 -0.75 4.76 4.60 2ds2B1 ASN 54 HB2 -0.00 0.15 0.09 -0.04 2.88 3.08 2ds2B1 ASN 54 HB3 -0.01 -0.12 0.08 -0.04 2.79 2.70 2ds2B1 ASN 54 HD21 -0.01 -0.08 -0.02 -0.04 7.03 6.88 2ds2B1 ASN 54 HD22 0.00 0.01 -0.09 -0.04 7.74 7.62 2ds2B1 LEU 55 H 0.02 0.47 -0.24 -0.55 8.37 8.07 2ds2B1 LEU 55 HA 0.01 -0.07 0.36 -0.75 4.35 3.89 2ds2B1 LEU 55 HB2 0.04 0.26 0.17 -0.04 1.64 2.08 2ds2B1 LEU 55 HB3 0.02 -0.06 -0.04 -0.04 1.64 1.53 2ds2B1 LEU 55 HG 0.02 0.20 0.08 -0.04 1.64 1.89 2ds2B1 LEU 55 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 2ds2B1 LEU 55 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.80 2ds2B1 PRO 56 HA 0.01 0.03 0.38 -0.51 4.44 4.35 2ds2B1 PRO 56 HB2 -0.01 0.15 -0.22 -0.04 2.28 2.16 2ds2B1 PRO 56 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.93 2ds2B1 PRO 56 HG2 0.00 0.08 0.02 -0.04 2.03 2.08 2ds2B1 PRO 56 HG3 0.03 -0.04 -0.05 -0.04 2.03 1.94 2ds2B1 PRO 56 HD2 -0.01 0.22 -0.16 -0.04 3.68 3.68 2ds2B1 PRO 56 HD3 0.02 0.16 -0.03 -0.04 3.65 3.77 2ds2B1 ASN 57 H -0.01 0.28 -0.27 -0.55 8.53 7.98 2ds2B1 ASN 57 HA -0.00 0.17 0.59 -0.75 4.76 4.76 2ds2B1 ASN 57 HB2 -0.01 0.09 0.15 -0.04 2.88 3.07 2ds2B1 ASN 57 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 2ds2B1 ASN 57 HD21 -0.02 -0.31 0.12 -0.04 7.03 6.78 2ds2B1 ASN 57 HD22 -0.02 0.04 0.06 -0.04 7.74 7.78 2ds2B1 ILE 58 H -0.00 0.52 0.03 -0.55 8.25 8.25 2ds2B1 ILE 58 HA -0.00 0.01 0.38 -0.75 4.18 3.82 2ds2B1 ILE 58 HB 0.00 0.05 0.06 -0.04 1.89 1.96 2ds2B1 ILE 58 HG12 -0.00 -0.05 -0.00 -0.04 1.49 1.40 2ds2B1 ILE 58 HG13 -0.00 0.22 -0.04 -0.04 1.21 1.35 2ds2B1 ILE 58 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.79 2ds2B1 ILE 58 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 2ds2B1 CYS 59 H 0.00 0.55 -0.36 -0.55 8.50 8.15 2ds2B1 CYS 59 HA 0.00 0.04 0.58 -0.75 4.58 4.46 2ds2B1 CYS 59 HB2 0.01 0.13 0.03 -0.04 2.97 3.10 2ds2B1 CYS 59 HB3 0.01 -0.02 0.05 -0.04 2.97 2.97 2ds2B1 ASN 60 H 0.00 0.29 -0.56 -0.55 8.53 7.71 2ds2B1 ASN 60 HA 0.00 0.07 0.31 -0.75 4.76 4.38 2ds2B1 ASN 60 HB2 0.00 0.15 -0.06 -0.04 2.88 2.93 2ds2B1 ASN 60 HB3 0.00 -0.09 0.18 -0.04 2.79 2.83 2ds2B1 ASN 60 HD21 0.00 -0.06 -0.06 -0.04 7.03 6.87 2ds2B1 ASN 60 HD22 0.00 -0.01 -0.14 -0.04 7.74 7.54 2ds2B1 ILE 61 H 0.00 0.59 0.02 -0.55 8.25 8.31 2ds2B1 ILE 61 HA 0.00 0.07 0.48 -0.75 4.18 3.99 2ds2B1 ILE 61 HB 0.01 0.01 0.12 -0.04 1.89 1.98 2ds2B1 ILE 61 HG12 0.01 0.06 -0.00 -0.04 1.49 1.51 2ds2B1 ILE 61 HG13 0.01 -0.08 -0.04 -0.04 1.21 1.06 2ds2B1 ILE 61 HG23 0.01 -0.04 -0.12 -0.04 0.93 0.74 2ds2B1 ILE 61 HD13 0.01 0.02 -0.15 -0.04 0.88 0.72 2ds2B1 PRO 62 HA 0.00 0.05 0.30 -0.51 4.44 4.28 2ds2B1 PRO 62 HB2 0.00 -0.13 0.15 -0.04 2.28 2.26 2ds2B1 PRO 62 HB3 0.00 0.00 0.13 -0.04 2.02 2.11 2ds2B1 PRO 62 HG2 0.00 0.00 0.11 -0.04 2.03 2.11 2ds2B1 PRO 62 HG3 0.00 0.05 0.15 -0.04 2.03 2.18 2ds2B1 PRO 62 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 2ds2B1 PRO 62 HD3 0.00 0.32 0.35 -0.04 3.65 4.28 2ds2B1 ASN 63 H 0.00 0.08 0.00 -0.55 8.53 8.07 2ds2B1 ASN 63 HA -0.00 0.21 0.79 -0.75 4.76 5.00 2ds2B1 ASN 63 HB2 0.00 -0.03 0.18 -0.04 2.88 2.99 2ds2B1 ASN 63 HB3 0.00 -0.01 0.18 -0.04 2.79 2.92 2ds2B1 ASN 63 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 2ds2B1 ASN 63 HD22 0.00 -0.01 0.04 -0.04 7.74 7.73 2ds2B1 ILE 64 H -0.00 0.66 -0.25 -0.55 8.25 8.11 2ds2B1 ILE 64 HA -0.00 0.04 0.74 -0.75 4.18 4.21 2ds2B1 ILE 64 HB 0.00 0.06 -0.04 -0.04 1.89 1.88 2ds2B1 ILE 64 HG12 0.01 0.07 -0.09 -0.04 1.49 1.44 2ds2B1 ILE 64 HG13 0.01 -0.17 -0.75 -0.04 1.21 0.26 2ds2B1 ILE 64 HG23 0.01 0.04 -0.08 -0.04 0.93 0.86 2ds2B1 ILE 64 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.79 2ds2B1 GLY 65 H -0.01 0.08 0.02 -0.55 8.43 7.97 2ds2B1 GLY 65 HA2 -0.01 0.19 0.73 -0.51 4.01 4.41 2ds2B1 GLY 65 HA3 -0.02 -0.02 0.33 -0.51 4.01 3.80 2ds2B1 ALA 66 H -0.03 0.05 0.12 -0.55 8.40 7.98 2ds2B1 ALA 66 HA -0.07 0.29 0.52 -0.75 4.34 4.33 2ds2B1 ALA 66 HB3 -0.06 -0.02 0.00 -0.04 1.41 1.29 2ds2B1 CYS 67 H -0.18 0.58 0.40 -0.55 8.50 8.75 2ds2B1 CYS 67 HA -0.12 0.09 0.55 -0.75 4.58 4.34 2ds2B1 CYS 67 HB2 -0.81 -0.01 0.24 -0.04 2.97 2.34 2ds2B1 CYS 67 HB3 -0.29 -0.11 0.09 -0.04 2.97 2.63 2ds2B1 PRO 68 HA -0.15 0.18 0.56 -0.51 4.44 4.52 2ds2B1 PRO 68 HB2 -0.03 -0.03 0.14 -0.04 2.28 2.32 2ds2B1 PRO 68 HB3 -0.05 0.04 0.06 -0.04 2.02 2.02 2ds2B1 PRO 68 HG2 -0.01 -0.02 -0.05 -0.04 2.03 1.92 2ds2B1 PRO 68 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 2ds2B1 PRO 68 HD2 -0.04 0.02 0.21 -0.04 3.68 3.82 2ds2B1 PRO 68 HD3 -0.07 0.32 0.24 -0.04 3.65 4.11 2ds2B1 PHE 69 H -0.44 0.04 -0.58 -0.55 8.34 6.81 2ds2B1 PHE 69 HA 0.00 -0.00 0.41 -0.75 4.62 4.27 2ds2B1 PHE 69 HB2 0.04 0.05 0.03 -0.04 3.15 3.22 2ds2B1 PHE 69 HB3 0.03 -0.04 0.03 -0.04 3.06 3.03 2ds2B1 PHE 69 HD2 0.09 0.02 -0.16 -0.04 7.28 7.18 2ds2B1 PHE 69 HE2 0.19 0.00 -0.03 -0.04 7.38 7.51 2ds2B1 PHE 69 HZ 0.06 -0.05 -0.32 -0.04 7.32 6.97 2ds2B1 ARG 70 H 0.12 0.03 0.16 -0.55 8.46 8.22 2ds2B1 ARG 70 HA -0.01 0.12 0.45 -0.75 4.34 4.15 2ds2B1 ARG 70 HB2 -0.06 -0.04 0.02 -0.04 1.90 1.77 2ds2B1 ARG 70 HB3 -0.01 0.05 0.11 -0.04 1.80 1.90 2ds2B1 ARG 70 HG2 0.01 -0.02 0.05 -0.04 1.67 1.66 2ds2B1 ARG 70 HG3 -0.01 0.01 0.01 -0.04 1.67 1.64 2ds2B1 ARG 70 HD2 0.02 0.04 0.06 -0.04 3.22 3.29 2ds2B1 ARG 70 HD3 0.07 -0.04 0.20 -0.04 3.22 3.41 2ds2B1 ALA 71 H -0.21 0.14 0.05 -0.55 8.40 7.84 2ds2B1 ALA 71 HA -1.49 0.24 0.54 -0.75 4.34 2.88 2ds2B1 ALA 71 HB3 -0.56 0.02 0.03 -0.04 1.41 0.86