============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 15 0.840 -4.326 -6.048 -2.443 -99.200 -91.000 HIS 21 0.900 -4.263 2.693 -4.526 -99.200 -91.000 TRP 22 1.040 1.983 3.994 0.942 -99.200 -91.000 TRP6 22 1.020 2.397 4.576 3.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6bB1 GLY 14 HA2 -0.00 -0.02 0.18 -0.51 4.01 3.66 1a6bB1 GLY 14 HA3 -0.00 -0.02 0.22 -0.51 4.01 3.69 1a6bB1 GLU 15 H -0.00 0.34 0.16 -0.55 8.60 8.55 1a6bB1 GLU 15 HA 0.00 0.10 0.60 -0.75 4.29 4.23 1a6bB1 GLU 15 HB2 -0.00 -0.39 0.15 -0.04 2.09 1.81 1a6bB1 GLU 15 HB3 -0.00 0.26 -0.18 -0.04 1.99 2.03 1a6bB1 GLU 15 HG2 -0.00 0.07 -0.41 -0.04 2.34 1.95 1a6bB1 GLU 15 HG3 -0.00 -0.05 -0.08 -0.04 2.34 2.17 1a6bB1 ARG 16 H 0.00 0.02 0.09 -0.55 8.46 8.01 1a6bB1 ARG 16 HA -0.00 0.21 0.82 -0.75 4.34 4.61 1a6bB1 ARG 16 HB2 0.00 -0.08 0.08 -0.04 1.90 1.86 1a6bB1 ARG 16 HB3 0.00 0.07 0.02 -0.04 1.80 1.85 1a6bB1 ARG 16 HG2 0.00 -0.04 -0.00 -0.04 1.67 1.59 1a6bB1 ARG 16 HG3 0.00 0.03 -0.00 -0.04 1.67 1.67 1a6bB1 ARG 16 HD2 0.00 0.04 -0.21 -0.04 3.22 3.00 1a6bB1 ARG 16 HD3 0.00 0.01 -0.05 -0.04 3.22 3.14 1a6bB1 ARG 17 H -0.00 0.03 -0.18 -0.55 8.46 7.75 1a6bB1 ARG 17 HA -0.00 0.13 0.30 -0.75 4.34 4.01 1a6bB1 ARG 17 HB2 -0.00 0.12 -0.08 -0.04 1.90 1.90 1a6bB1 ARG 17 HB3 -0.00 -0.01 0.09 -0.04 1.80 1.83 1a6bB1 ARG 17 HG2 -0.01 -0.01 0.04 -0.04 1.67 1.66 1a6bB1 ARG 17 HG3 -0.01 0.00 0.05 -0.04 1.67 1.68 1a6bB1 ARG 17 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1a6bB1 ARG 17 HD3 -0.00 0.05 0.07 -0.04 3.22 3.30 1a6bB1 ARG 18 H -0.00 0.11 -0.10 -0.55 8.46 7.91 1a6bB1 ARG 18 HA -0.01 0.07 0.32 -0.75 4.34 3.97 1a6bB1 ARG 18 HB2 -0.01 0.01 -0.08 -0.04 1.90 1.78 1a6bB1 ARG 18 HB3 -0.01 0.15 0.33 -0.04 1.80 2.23 1a6bB1 ARG 18 HG2 -0.01 0.04 -0.18 -0.04 1.67 1.48 1a6bB1 ARG 18 HG3 -0.01 0.03 -0.03 -0.04 1.67 1.62 1a6bB1 ARG 18 HD2 -0.02 -0.07 -0.02 -0.04 3.22 3.07 1a6bB1 ARG 18 HD3 -0.02 0.03 -0.07 -0.04 3.22 3.12 1a6bB1 SER 19 H -0.00 0.15 0.07 -0.55 8.46 8.13 1a6bB1 SER 19 HA 0.00 0.07 0.33 -0.75 4.49 4.14 1a6bB1 SER 19 HB2 0.00 0.15 0.25 -0.04 3.95 4.31 1a6bB1 SER 19 HB3 0.01 0.06 0.17 -0.04 3.93 4.12 1a6bB1 GLN 20 H -0.00 0.59 0.06 -0.55 8.47 8.57 1a6bB1 GLN 20 HA -0.00 0.01 0.32 -0.75 4.36 3.93 1a6bB1 GLN 20 HB2 0.02 0.17 -0.04 -0.04 2.15 2.27 1a6bB1 GLN 20 HB3 0.02 -0.10 -0.01 -0.04 2.02 1.89 1a6bB1 GLN 20 HG2 0.01 0.04 -0.00 -0.04 2.40 2.40 1a6bB1 GLN 20 HG3 0.01 -0.03 -0.33 -0.04 2.39 2.00 1a6bB1 GLN 20 HE21 0.03 0.05 -0.12 -0.04 6.97 6.89 1a6bB1 GLN 20 HE22 0.05 -0.02 -0.08 -0.04 7.69 7.60 1a6bB1 LEU 21 H 0.00 0.05 0.12 -0.55 8.37 7.99 1a6bB1 LEU 21 HA 0.01 0.20 0.76 -0.75 4.35 4.56 1a6bB1 LEU 21 HB2 0.00 -0.09 0.16 -0.04 1.64 1.68 1a6bB1 LEU 21 HB3 0.01 0.04 -0.01 -0.04 1.64 1.65 1a6bB1 LEU 21 HG -0.01 0.06 -0.08 -0.04 1.64 1.57 1a6bB1 LEU 21 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 1a6bB1 LEU 21 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 1a6bB1 ASP 22 H 0.04 0.20 0.19 -0.55 8.40 8.29 1a6bB1 ASP 22 HA 0.07 0.15 0.36 -0.75 4.63 4.46 1a6bB1 ASP 22 HB2 0.06 0.15 -0.30 -0.04 2.71 2.59 1a6bB1 ASP 22 HB3 0.14 0.03 -0.09 -0.04 2.70 2.74 1a6bB1 ARG 23 H 0.13 0.05 0.18 -0.55 8.46 8.27 1a6bB1 ARG 23 HA 0.45 0.15 0.73 -0.75 4.34 4.92 1a6bB1 ARG 23 HB2 0.10 -0.03 0.11 -0.04 1.90 2.04 1a6bB1 ARG 23 HB3 0.14 0.05 0.02 -0.04 1.80 1.97 1a6bB1 ARG 23 HG2 0.14 -0.05 -0.18 -0.04 1.67 1.54 1a6bB1 ARG 23 HG3 0.09 0.04 -0.01 -0.04 1.67 1.74 1a6bB1 ARG 23 HD2 0.12 0.01 0.01 -0.04 3.22 3.33 1a6bB1 ARG 23 HD3 0.29 0.01 0.06 -0.04 3.22 3.54 1a6bB1 ASP 24 H 0.12 -0.09 0.12 -0.55 8.40 8.00 1a6bB1 ASP 24 HA -0.13 0.14 0.56 -0.75 4.63 4.45 1a6bB1 ASP 24 HB2 0.03 -0.07 0.17 -0.04 2.71 2.80 1a6bB1 ASP 24 HB3 -0.02 0.08 0.00 -0.04 2.70 2.72 1a6bB1 GLN 25 H 0.13 -0.02 -0.00 -0.55 8.47 8.03 1a6bB1 GLN 25 HA 0.11 0.20 0.43 -0.75 4.36 4.36 1a6bB1 GLN 25 HB2 0.04 -0.06 0.03 -0.04 2.15 2.11 1a6bB1 GLN 25 HB3 0.04 0.08 -0.00 -0.04 2.02 2.10 1a6bB1 GLN 25 HG2 0.07 -0.12 0.03 -0.04 2.40 2.34 1a6bB1 GLN 25 HG3 0.08 0.02 -0.22 -0.04 2.39 2.22 1a6bB1 GLN 25 HE21 0.04 -0.04 -0.15 -0.04 6.97 6.78 1a6bB1 GLN 25 HE22 0.02 0.05 -0.03 -0.04 7.69 7.69 1a6bB1 CYS 26 H 0.04 0.15 0.16 -0.55 8.50 8.30 1a6bB1 CYS 26 HA 0.10 -0.08 0.46 -0.75 4.58 4.31 1a6bB1 CYS 26 HB2 -0.12 0.24 -0.21 -0.04 2.97 2.84 1a6bB1 CYS 26 HB3 -0.09 -0.24 0.13 -0.04 2.97 2.74 1a6bB1 ALA 27 H -0.05 0.06 0.18 -0.55 8.40 8.05 1a6bB1 ALA 27 HA 0.00 0.17 0.46 -0.75 4.34 4.22 1a6bB1 ALA 27 HB3 -0.09 0.03 0.19 -0.04 1.41 1.50 1a6bB1 TYR 28 H 0.13 -0.23 -0.72 -0.55 8.29 6.92 1a6bB1 TYR 28 HA -0.00 0.26 0.72 -0.75 4.56 4.79 1a6bB1 TYR 28 HB2 0.00 -0.01 -0.30 -0.04 3.06 2.71 1a6bB1 TYR 28 HB3 0.06 -0.16 -0.03 -0.04 2.98 2.80 1a6bB1 TYR 28 HD2 0.01 -0.00 -0.21 -0.04 7.15 6.91 1a6bB1 TYR 28 HE2 0.00 0.03 -0.08 -0.04 6.85 6.76 1a6bB1 CYS 29 H 0.21 -0.17 -0.00 -0.55 8.50 8.00 1a6bB1 CYS 29 HA 0.15 0.25 0.48 -0.75 4.58 4.70 1a6bB1 CYS 29 HB2 0.04 -0.18 -0.01 -0.04 2.97 2.77 1a6bB1 CYS 29 HB3 0.12 0.10 -0.02 -0.04 2.97 3.12 1a6bB1 LYS 30 H 0.05 -0.20 -0.05 -0.55 8.42 7.66 1a6bB1 LYS 30 HA 0.01 -0.11 0.36 -0.75 4.32 3.82 1a6bB1 LYS 30 HB2 0.02 0.02 0.18 -0.04 1.87 2.05 1a6bB1 LYS 30 HB3 0.03 0.09 0.02 -0.04 1.79 1.89 1a6bB1 LYS 30 HG2 0.02 0.16 -0.19 -0.04 1.46 1.40 1a6bB1 LYS 30 HG3 0.01 0.00 -0.10 -0.04 1.46 1.34 1a6bB1 LYS 30 HD2 0.03 -0.02 -0.41 -0.04 1.69 1.25 1a6bB1 LYS 30 HD3 0.03 0.05 -0.87 -0.04 1.68 0.85 1a6bB1 LYS 30 HE2 -0.00 0.02 -0.16 -0.04 2.99 2.80 1a6bB1 LYS 30 HE3 0.00 -0.02 -0.16 -0.04 2.99 2.77 1a6bB1 GLU 31 H -0.15 -0.19 -0.15 -0.55 8.60 7.57 1a6bB1 GLU 31 HA -0.02 0.27 0.26 -0.75 4.29 4.04 1a6bB1 GLU 31 HB2 -0.21 -0.09 -0.03 -0.04 2.09 1.72 1a6bB1 GLU 31 HB3 -0.30 -0.09 0.04 -0.04 1.99 1.60 1a6bB1 GLU 31 HG2 0.02 0.02 0.10 -0.04 2.34 2.44 1a6bB1 GLU 31 HG3 0.05 0.11 -0.02 -0.04 2.34 2.45 1a6bB1 LYS 32 H -0.02 0.08 0.11 -0.55 8.42 8.04 1a6bB1 LYS 32 HA -0.01 0.16 0.43 -0.75 4.32 4.16 1a6bB1 LYS 32 HB2 0.02 -0.09 0.15 -0.04 1.87 1.91 1a6bB1 LYS 32 HB3 0.01 0.07 -0.00 -0.04 1.79 1.82 1a6bB1 LYS 32 HG2 0.02 0.03 0.03 -0.04 1.46 1.49 1a6bB1 LYS 32 HG3 0.01 0.06 0.03 -0.04 1.46 1.51 1a6bB1 LYS 32 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 1a6bB1 LYS 32 HD3 0.03 -0.04 0.07 -0.04 1.68 1.70 1a6bB1 LYS 32 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1a6bB1 LYS 32 HE3 0.01 0.04 -0.00 -0.04 2.99 3.00 1a6bB1 GLY 33 H 0.00 0.01 -0.02 -0.55 8.43 7.87 1a6bB1 GLY 33 HA2 -0.01 0.21 0.65 -0.51 4.01 4.35 1a6bB1 GLY 33 HA3 0.02 0.05 0.25 -0.51 4.01 3.82 1a6bB1 HIS 34 H -0.09 0.20 0.02 -0.55 8.41 7.99 1a6bB1 HIS 34 HA 0.08 0.20 0.35 -0.75 4.63 4.51 1a6bB1 HIS 34 HB2 0.08 0.01 0.11 -0.04 3.26 3.42 1a6bB1 HIS 34 HB3 0.04 0.14 -0.01 -0.04 3.20 3.33 1a6bB1 HIS 34 HD2 0.07 0.19 -0.31 -0.04 6.97 6.88 1a6bB1 HIS 34 HE1 0.02 0.05 -0.02 -0.04 7.75 7.75 1a6bB1 TRP 35 H 0.44 0.21 0.10 -0.55 7.97 8.18 1a6bB1 TRP 35 HA 0.03 0.18 0.68 -0.75 4.62 4.76 1a6bB1 TRP 35 HB2 0.04 0.12 -0.17 -0.04 3.23 3.18 1a6bB1 TRP 35 HB3 0.05 -0.12 -0.01 -0.04 3.23 3.11 1a6bB1 TRP 35 HD1 0.00 -0.03 -0.54 -0.04 7.22 6.60 1a6bB1 TRP 35 HE1 0.01 -0.01 -0.55 -0.04 10.20 9.60 1a6bB1 TRP 35 HE3 0.02 -0.06 -0.01 -0.04 7.59 7.50 1a6bB1 TRP 35 HZ2 0.01 -0.01 0.13 -0.04 7.44 7.53 1a6bB1 TRP 35 HZ3 0.01 0.01 0.01 -0.04 7.13 7.12 1a6bB1 TRP 35 HH2 0.01 -0.00 0.04 -0.04 7.19 7.19 1a6bB1 ALA 36 H -0.50 0.32 0.16 -0.55 8.40 7.83 1a6bB1 ALA 36 HA -0.02 0.02 0.35 -0.75 4.34 3.94 1a6bB1 ALA 36 HB3 -0.26 0.02 0.15 -0.04 1.41 1.29 1a6bB1 LYS 37 H -0.20 -0.01 -0.27 -0.55 8.42 7.38 1a6bB1 LYS 37 HA -0.04 0.12 0.38 -0.75 4.32 4.03 1a6bB1 LYS 37 HB2 0.06 -0.04 0.07 -0.04 1.87 1.92 1a6bB1 LYS 37 HB3 0.34 -0.06 -0.02 -0.04 1.79 2.02 1a6bB1 LYS 37 HG2 0.06 0.02 0.03 -0.04 1.46 1.53 1a6bB1 LYS 37 HG3 0.35 0.02 -0.01 -0.04 1.46 1.77 1a6bB1 LYS 37 HD2 0.06 0.05 -0.07 -0.04 1.69 1.69 1a6bB1 LYS 37 HD3 0.09 0.02 -0.03 -0.04 1.68 1.72 1a6bB1 LYS 37 HE2 0.08 0.03 -0.07 -0.04 2.99 2.99 1a6bB1 LYS 37 HE3 0.17 -0.01 -0.07 -0.04 2.99 3.04 1a6bB1 ASP 38 H 0.19 -0.00 -0.30 -0.55 8.40 7.74 1a6bB1 ASP 38 HA 0.03 0.18 0.46 -0.75 4.63 4.55 1a6bB1 ASP 38 HB2 0.18 -0.04 0.06 -0.04 2.71 2.88 1a6bB1 ASP 38 HB3 0.20 -0.24 0.09 -0.04 2.70 2.70 1a6bB1 CYS 39 H -0.00 0.19 -0.46 -0.55 8.50 7.68 1a6bB1 CYS 39 HA -0.38 -0.06 0.18 -0.75 4.58 3.56 1a6bB1 CYS 39 HB2 0.01 -0.08 0.08 -0.04 2.97 2.94 1a6bB1 CYS 39 HB3 -0.15 0.18 0.10 -0.04 2.97 3.05 1a6bB1 PRO 40 HA -0.14 0.21 0.60 -0.51 4.44 4.60 1a6bB1 PRO 40 HB2 -0.11 0.04 0.01 -0.04 2.28 2.18 1a6bB1 PRO 40 HB3 -0.15 0.07 0.12 -0.04 2.02 2.02 1a6bB1 PRO 40 HG2 -0.16 -0.02 0.07 -0.04 2.03 1.88 1a6bB1 PRO 40 HG3 -0.24 0.04 0.07 -0.04 2.03 1.86 1a6bB1 PRO 40 HD2 -0.74 -0.09 0.21 -0.04 3.68 3.02 1a6bB1 PRO 40 HD3 -0.77 0.27 0.20 -0.04 3.65 3.31 1a6bB1 LYS 41 H -0.22 -0.00 -0.05 -0.55 8.42 7.60 1a6bB1 LYS 41 HA -0.10 0.14 0.42 -0.75 4.32 4.02 1a6bB1 LYS 41 HB2 -0.25 -0.08 -0.05 -0.04 1.87 1.45 1a6bB1 LYS 41 HB3 0.00 0.06 0.02 -0.04 1.79 1.82 1a6bB1 LYS 41 HG2 -0.02 0.06 -0.06 -0.04 1.46 1.40 1a6bB1 LYS 41 HG3 -0.01 -0.09 0.03 -0.04 1.46 1.35 1a6bB1 LYS 41 HD2 0.14 -0.02 -0.05 -0.04 1.69 1.72 1a6bB1 LYS 41 HD3 0.08 0.05 -0.03 -0.04 1.68 1.74 1a6bB1 LYS 41 HE2 0.08 0.04 -0.02 -0.04 2.99 3.05 1a6bB1 LYS 41 HE3 0.06 0.02 -0.02 -0.04 2.99 3.00 1a6bB1 LYS 42 H -0.41 -0.06 -0.46 -0.55 8.42 6.94 1a6bB1 LYS 42 HA -0.56 0.07 0.40 -0.75 4.32 3.48 1a6bB1 LYS 42 HB2 -0.60 -0.19 0.00 -0.04 1.87 1.04 1a6bB1 LYS 42 HB3 -0.24 0.16 -0.06 -0.04 1.79 1.62 1a6bB1 LYS 42 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 1a6bB1 LYS 42 HG3 -0.07 -0.06 0.00 -0.04 1.46 1.29 1a6bB1 LYS 42 HD2 -0.08 0.05 -0.18 -0.04 1.69 1.43 1a6bB1 LYS 42 HD3 -0.05 0.12 -0.22 -0.04 1.68 1.48 1a6bB1 LYS 42 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.86 1a6bB1 LYS 42 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 1a6bB1 PRO 43 HA -0.03 0.03 0.31 -0.51 4.44 4.25 1a6bB1 PRO 43 HB2 -0.00 -0.01 0.14 -0.04 2.28 2.37 1a6bB1 PRO 43 HB3 0.00 0.01 0.03 -0.04 2.02 2.01 1a6bB1 PRO 43 HG2 0.05 0.02 0.08 -0.04 2.03 2.14 1a6bB1 PRO 43 HG3 0.04 0.06 0.08 -0.04 2.03 2.17 1a6bB1 PRO 43 HD2 0.03 0.05 0.18 -0.04 3.68 3.90 1a6bB1 PRO 43 HD3 0.06 0.19 0.21 -0.04 3.65 4.07 1a6bB1 ARG 44 H -0.04 0.14 0.11 -0.55 8.46 8.12 1a6bB1 ARG 44 HA -0.05 0.12 0.32 -0.75 4.34 3.97 1a6bB1 ARG 44 HB2 -0.06 0.19 0.15 -0.04 1.90 2.14 1a6bB1 ARG 44 HB3 -0.04 -0.07 0.22 -0.04 1.80 1.87 1a6bB1 ARG 44 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.56 1a6bB1 ARG 44 HG3 -0.05 0.08 0.02 -0.04 1.67 1.67 1a6bB1 ARG 44 HD2 -0.03 -0.05 0.06 -0.04 3.22 3.15 1a6bB1 ARG 44 HD3 -0.04 -0.05 0.02 -0.04 3.22 3.11 1a6bB1 GLY 45 H -0.03 0.50 0.19 -0.55 8.43 8.54 1a6bB1 GLY 45 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 1a6bB1 GLY 45 HA3 -0.01 0.06 0.54 -0.51 4.01 4.08 1a6bB1 PRO 46 HA -0.01 -0.04 0.29 -0.51 4.44 4.17 1a6bB1 PRO 46 HB2 -0.00 0.03 0.15 -0.04 2.28 2.41 1a6bB1 PRO 46 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 1a6bB1 PRO 46 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 1a6bB1 PRO 46 HG3 -0.00 0.01 0.02 -0.04 2.03 2.02 1a6bB1 PRO 46 HD2 -0.01 0.10 0.15 -0.04 3.68 3.89 1a6bB1 PRO 46 HD3 -0.01 0.19 0.12 -0.04 3.65 3.90 1a6bB1 ARG 47 H -0.01 0.01 0.23 -0.55 8.46 8.14 1a6bB1 ARG 47 HA -0.00 0.13 0.71 -0.75 4.34 4.42 1a6bB1 ARG 47 HB2 -0.01 0.03 0.10 -0.04 1.90 1.98 1a6bB1 ARG 47 HB3 -0.00 -0.03 -0.10 -0.04 1.80 1.62 1a6bB1 ARG 47 HG2 -0.00 -0.03 -0.08 -0.04 1.67 1.52 1a6bB1 ARG 47 HG3 -0.01 0.02 -0.72 -0.04 1.67 0.92 1a6bB1 ARG 47 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 1a6bB1 ARG 47 HD3 -0.01 -0.05 -0.07 -0.04 3.22 3.04 1a6bB1 GLY 48 H -0.00 0.11 0.16 -0.55 8.43 8.15 1a6bB1 GLY 48 HA2 -0.00 0.03 0.33 -0.51 4.01 3.85 1a6bB1 GLY 48 HA3 -0.00 0.08 0.55 -0.51 4.01 4.13 1a6bB1 PRO 49 HA -0.00 0.16 0.44 -0.51 4.44 4.53 1a6bB1 PRO 49 HB2 -0.00 0.03 0.14 -0.04 2.28 2.41 1a6bB1 PRO 49 HB3 -0.00 0.02 0.03 -0.04 2.02 2.02 1a6bB1 PRO 49 HG2 -0.00 0.03 0.03 -0.04 2.03 2.04 1a6bB1 PRO 49 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1a6bB1 PRO 49 HD2 -0.00 0.09 0.03 -0.04 3.68 3.75 1a6bB1 PRO 49 HD3 -0.01 -0.00 0.16 -0.04 3.65 3.76 1a6bB1 ARG 50 H -0.00 0.49 -0.40 -0.55 8.46 8.00 1a6bB1 ARG 50 HA -0.00 0.06 0.12 -0.75 4.34 3.77 1a6bB1 ARG 50 HB2 -0.00 -0.05 0.05 -0.04 1.90 1.86 1a6bB1 ARG 50 HB3 -0.00 -0.00 -0.02 -0.04 1.80 1.74 1a6bB1 ARG 50 HG2 -0.00 0.17 0.04 -0.04 1.67 1.83 1a6bB1 ARG 50 HG3 -0.00 -0.05 -0.26 -0.04 1.67 1.32 1a6bB1 ARG 50 HD2 -0.00 0.08 0.03 -0.04 3.22 3.29 1a6bB1 ARG 50 HD3 -0.00 -0.09 0.00 -0.04 3.22 3.09 1a6bB1 PRO 51 HA -0.00 0.10 0.39 -0.51 4.44 4.42 1a6bB1 PRO 51 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.26 1a6bB1 PRO 51 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1a6bB1 PRO 51 HG2 -0.00 0.02 0.07 -0.04 2.03 2.09 1a6bB1 PRO 51 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 1a6bB1 PRO 51 HD2 -0.00 0.07 0.17 -0.04 3.68 3.88 1a6bB1 PRO 51 HD3 -0.00 0.15 0.16 -0.04 3.65 3.92 1a6bB1 GLN 52 H -0.00 0.05 -0.42 -0.55 8.47 7.55 1a6bB1 GLN 52 HA -0.00 0.10 0.54 -0.75 4.36 4.24 1a6bB1 GLN 52 HB2 -0.00 -0.00 0.13 -0.04 2.15 2.23 1a6bB1 GLN 52 HB3 -0.00 0.02 0.09 -0.04 2.02 2.10 1a6bB1 GLN 52 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.37 1a6bB1 GLN 52 HG3 -0.00 -0.06 0.00 -0.04 2.39 2.29 1a6bB1 GLN 52 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 1a6bB1 GLN 52 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.65 1a6bB1 THR 53 H -0.00 0.48 -0.11 -0.55 8.28 8.09 1a6bB1 THR 53 HA -0.00 0.15 0.22 -0.75 4.39 4.01 1a6bB1 THR 53 HB -0.00 -0.04 0.04 -0.04 4.32 4.28 1a6bB1 THR 53 HG23 -0.00 0.03 -0.07 -0.04 1.22 1.13