============================================================================= 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 28 0.840 30.976 -34.065 -6.136 -99.200 -91.000 HIS 34 0.900 39.212 -33.024 -9.637 -99.200 -91.000 TRP 35 1.040 36.575 -36.014 -16.818 -99.200 -91.000 TRP6 35 1.020 34.966 -37.250 -18.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wwdA12 ALA 1 HA -0.00 -0.09 0.21 -0.75 4.34 3.70 1wwdA12 ALA 1 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.39 1wwdA12 THR 2 H -0.00 0.17 0.08 -0.55 8.28 7.98 1wwdA12 THR 2 HA -0.00 0.15 0.87 -0.75 4.39 4.66 1wwdA12 THR 2 HB -0.00 -0.03 0.07 -0.04 4.32 4.32 1wwdA12 THR 2 HG23 -0.00 -0.02 -0.13 -0.04 1.22 1.03 1wwdA12 VAL 3 H -0.00 0.29 0.07 -0.55 8.24 8.06 1wwdA12 VAL 3 HA -0.00 0.06 0.78 -0.75 4.13 4.22 1wwdA12 VAL 3 HB -0.00 0.01 -0.22 -0.04 2.12 1.87 1wwdA12 VAL 3 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 1wwdA12 VAL 3 HG23 -0.00 0.01 0.03 -0.04 0.95 0.95 1wwdA12 VAL 4 H -0.00 0.08 0.11 -0.55 8.24 7.87 1wwdA12 VAL 4 HA -0.00 0.11 0.48 -0.75 4.13 3.97 1wwdA12 VAL 4 HB -0.00 -0.01 0.14 -0.04 2.12 2.21 1wwdA12 VAL 4 HG13 -0.00 0.01 0.01 -0.04 0.97 0.95 1wwdA12 VAL 4 HG23 -0.00 -0.00 -0.06 -0.04 0.95 0.84 1wwdA12 SER 5 H -0.00 0.27 0.22 -0.55 8.46 8.40 1wwdA12 SER 5 HA -0.00 0.04 0.45 -0.75 4.49 4.22 1wwdA12 SER 5 HB2 -0.00 0.00 0.13 -0.04 3.95 4.04 1wwdA12 SER 5 HB3 -0.00 0.21 -0.09 -0.04 3.93 4.01 1wwdA12 GLY 6 H -0.00 0.13 0.16 -0.55 8.43 8.17 1wwdA12 GLY 6 HA2 0.00 0.16 0.75 -0.51 4.01 4.42 1wwdA12 GLY 6 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 1wwdA12 GLN 7 H 0.00 0.13 0.00 -0.55 8.47 8.05 1wwdA12 GLN 7 HA 0.00 0.13 0.60 -0.75 4.36 4.34 1wwdA12 GLN 7 HB2 0.00 0.11 -0.25 -0.04 2.15 1.97 1wwdA12 GLN 7 HB3 0.00 -0.02 0.13 -0.04 2.02 2.10 1wwdA12 GLN 7 HG2 0.00 -0.04 0.01 -0.04 2.40 2.34 1wwdA12 GLN 7 HG3 0.00 0.01 0.05 -0.04 2.39 2.41 1wwdA12 GLN 7 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1wwdA12 GLN 7 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 1wwdA12 LYS 8 H 0.00 0.35 0.16 -0.55 8.42 8.38 1wwdA12 LYS 8 HA 0.01 0.10 0.40 -0.75 4.32 4.07 1wwdA12 LYS 8 HB2 0.00 -0.11 -0.35 -0.04 1.87 1.37 1wwdA12 LYS 8 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 1wwdA12 LYS 8 HG2 0.00 0.18 0.39 -0.04 1.46 2.00 1wwdA12 LYS 8 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 1wwdA12 LYS 8 HD2 0.00 -0.00 0.05 -0.04 1.69 1.70 1wwdA12 LYS 8 HD3 0.01 -0.15 0.16 -0.04 1.68 1.65 1wwdA12 LYS 8 HE2 0.01 0.05 0.08 -0.04 2.99 3.09 1wwdA12 LYS 8 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 1wwdA12 GLN 9 H 0.01 0.28 0.16 -0.55 8.47 8.37 1wwdA12 GLN 9 HA 0.01 0.11 0.55 -0.75 4.36 4.27 1wwdA12 GLN 9 HB2 0.01 -0.04 -0.27 -0.04 2.15 1.81 1wwdA12 GLN 9 HB3 0.01 -0.03 -0.15 -0.04 2.02 1.80 1wwdA12 GLN 9 HG2 0.01 0.01 0.01 -0.04 2.40 2.39 1wwdA12 GLN 9 HG3 0.01 0.09 0.24 -0.04 2.39 2.69 1wwdA12 GLN 9 HE21 0.01 0.00 -0.04 -0.04 6.97 6.90 1wwdA12 GLN 9 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 1wwdA12 ASP 10 H 0.01 0.22 0.10 -0.55 8.40 8.17 1wwdA12 ASP 10 HA 0.01 0.12 0.80 -0.75 4.63 4.80 1wwdA12 ASP 10 HB2 0.00 -0.01 0.19 -0.04 2.71 2.86 1wwdA12 ASP 10 HB3 0.00 0.07 0.06 -0.04 2.70 2.79 1wwdA12 ARG 11 H 0.01 0.16 0.06 -0.55 8.46 8.14 1wwdA12 ARG 11 HA 0.01 0.07 0.40 -0.75 4.34 4.07 1wwdA12 ARG 11 HB2 0.01 0.02 -0.50 -0.04 1.90 1.38 1wwdA12 ARG 11 HB3 0.01 -0.05 -0.15 -0.04 1.80 1.58 1wwdA12 ARG 11 HG2 0.01 0.03 -0.02 -0.04 1.67 1.66 1wwdA12 ARG 11 HG3 0.01 0.03 0.16 -0.04 1.67 1.82 1wwdA12 ARG 11 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1wwdA12 ARG 11 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.11 1wwdA12 GLN 12 H 0.01 0.08 0.02 -0.55 8.47 8.03 1wwdA12 GLN 12 HA 0.01 -0.03 0.40 -0.75 4.36 3.99 1wwdA12 GLN 12 HB2 0.01 0.14 -0.31 -0.04 2.15 1.95 1wwdA12 GLN 12 HB3 0.01 0.10 -0.04 -0.04 2.02 2.05 1wwdA12 GLN 12 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 1wwdA12 GLN 12 HG3 0.01 -0.03 0.08 -0.04 2.39 2.41 1wwdA12 GLN 12 HE21 0.01 0.02 0.05 -0.04 6.97 7.01 1wwdA12 GLN 12 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 1wwdA12 GLY 13 H 0.01 0.07 0.10 -0.55 8.43 8.07 1wwdA12 GLY 13 HA2 0.01 0.00 0.42 -0.51 4.01 3.94 1wwdA12 GLY 13 HA3 0.01 0.03 0.32 -0.51 4.01 3.86 1wwdA12 GLY 14 H 0.01 0.06 0.17 -0.55 8.43 8.12 1wwdA12 GLY 14 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 1wwdA12 GLY 14 HA3 0.00 0.02 0.30 -0.51 4.01 3.82 1wwdA12 GLU 15 H 0.00 0.07 0.17 -0.55 8.60 8.29 1wwdA12 GLU 15 HA -0.00 0.11 0.56 -0.75 4.29 4.21 1wwdA12 GLU 15 HB2 0.00 -0.02 0.17 -0.04 2.09 2.20 1wwdA12 GLU 15 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.97 1wwdA12 GLU 15 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 1wwdA12 GLU 15 HG3 -0.00 0.03 0.10 -0.04 2.34 2.43 1wwdA12 ARG 16 H -0.00 0.27 0.26 -0.55 8.46 8.44 1wwdA12 ARG 16 HA -0.01 0.16 0.70 -0.75 4.34 4.44 1wwdA12 ARG 16 HB2 -0.01 0.07 -0.11 -0.04 1.90 1.81 1wwdA12 ARG 16 HB3 -0.01 -0.04 -0.09 -0.04 1.80 1.61 1wwdA12 ARG 16 HG2 -0.00 0.22 0.02 -0.04 1.67 1.87 1wwdA12 ARG 16 HG3 -0.01 -0.00 -0.20 -0.04 1.67 1.42 1wwdA12 ARG 16 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1wwdA12 ARG 16 HD3 -0.01 -0.07 0.02 -0.04 3.22 3.12 1wwdA12 ARG 17 H -0.01 0.21 0.05 -0.55 8.46 8.16 1wwdA12 ARG 17 HA -0.01 0.24 1.04 -0.75 4.34 4.85 1wwdA12 ARG 17 HB2 -0.01 0.00 0.16 -0.04 1.90 2.01 1wwdA12 ARG 17 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.83 1wwdA12 ARG 17 HG2 -0.01 0.01 -0.29 -0.04 1.67 1.35 1wwdA12 ARG 17 HG3 -0.01 0.00 -0.04 -0.04 1.67 1.59 1wwdA12 ARG 17 HD2 -0.01 0.05 0.07 -0.04 3.22 3.29 1wwdA12 ARG 17 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1wwdA12 ARG 18 H -0.02 0.30 -0.08 -0.55 8.46 8.11 1wwdA12 ARG 18 HA -0.03 0.21 1.00 -0.75 4.34 4.77 1wwdA12 ARG 18 HB2 -0.04 0.06 0.09 -0.04 1.90 1.98 1wwdA12 ARG 18 HB3 -0.04 -0.01 0.13 -0.04 1.80 1.84 1wwdA12 ARG 18 HG2 -0.02 -0.01 -0.44 -0.04 1.67 1.16 1wwdA12 ARG 18 HG3 -0.03 0.01 -0.10 -0.04 1.67 1.51 1wwdA12 ARG 18 HD2 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1wwdA12 ARG 18 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 1wwdA12 SER 19 H -0.02 0.14 -0.12 -0.55 8.46 7.91 1wwdA12 SER 19 HA -0.02 0.06 0.28 -0.75 4.49 4.06 1wwdA12 SER 19 HB2 -0.03 0.03 -0.12 -0.04 3.95 3.79 1wwdA12 SER 19 HB3 -0.03 0.02 0.06 -0.04 3.93 3.94 1wwdA12 GLN 20 H -0.03 0.13 0.11 -0.55 8.47 8.14 1wwdA12 GLN 20 HA -0.02 0.20 0.65 -0.75 4.36 4.43 1wwdA12 GLN 20 HB2 -0.02 0.00 0.18 -0.04 2.15 2.27 1wwdA12 GLN 20 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 1wwdA12 GLN 20 HG2 -0.03 0.02 -0.11 -0.04 2.40 2.25 1wwdA12 GLN 20 HG3 -0.02 0.02 0.06 -0.04 2.39 2.41 1wwdA12 GLN 20 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 1wwdA12 GLN 20 HE22 -0.02 0.02 0.00 -0.04 7.69 7.65 1wwdA12 LEU 21 H -0.04 0.59 -0.59 -0.55 8.37 7.78 1wwdA12 LEU 21 HA -0.07 -0.00 0.40 -0.75 4.35 3.92 1wwdA12 LEU 21 HB2 -0.06 0.05 0.07 -0.04 1.64 1.66 1wwdA12 LEU 21 HB3 -0.07 -0.02 0.18 -0.04 1.64 1.69 1wwdA12 LEU 21 HG -0.09 -0.06 -0.02 -0.04 1.64 1.43 1wwdA12 LEU 21 HD13 -0.14 -0.01 0.01 -0.04 0.93 0.74 1wwdA12 LEU 21 HD23 -0.15 0.02 -0.16 -0.04 0.89 0.57 1wwdA12 ASP 22 H -0.05 0.32 0.37 -0.55 8.40 8.50 1wwdA12 ASP 22 HA -0.02 0.10 0.31 -0.75 4.63 4.26 1wwdA12 ASP 22 HB2 -0.02 0.16 0.15 -0.04 2.71 2.96 1wwdA12 ASP 22 HB3 -0.01 -0.27 -0.10 -0.04 2.70 2.27 1wwdA12 ARG 23 H 0.02 0.16 0.15 -0.55 8.46 8.24 1wwdA12 ARG 23 HA -0.03 0.17 0.40 -0.75 4.34 4.13 1wwdA12 ARG 23 HB2 0.08 -0.03 0.10 -0.04 1.90 2.01 1wwdA12 ARG 23 HB3 0.18 0.02 0.08 -0.04 1.80 2.04 1wwdA12 ARG 23 HG2 0.03 0.02 0.06 -0.04 1.67 1.74 1wwdA12 ARG 23 HG3 0.07 -0.01 0.05 -0.04 1.67 1.73 1wwdA12 ARG 23 HD2 0.09 0.01 0.10 -0.04 3.22 3.37 1wwdA12 ARG 23 HD3 0.01 0.05 0.01 -0.04 3.22 3.25 1wwdA12 ASP 24 H 0.04 -0.04 -0.67 -0.55 8.40 7.19 1wwdA12 ASP 24 HA 0.43 0.26 0.76 -0.75 4.63 5.33 1wwdA12 ASP 24 HB2 0.10 -0.06 -0.07 -0.04 2.71 2.64 1wwdA12 ASP 24 HB3 0.10 -0.03 0.09 -0.04 2.70 2.81 1wwdA12 GLN 25 H -0.10 0.60 -0.33 -0.55 8.47 8.10 1wwdA12 GLN 25 HA -0.07 0.10 0.99 -0.75 4.36 4.63 1wwdA12 GLN 25 HB2 -0.05 -0.16 0.04 -0.04 2.15 1.94 1wwdA12 GLN 25 HB3 -0.09 0.03 0.03 -0.04 2.02 1.96 1wwdA12 GLN 25 HG2 -0.06 -0.04 -0.23 -0.04 2.40 2.02 1wwdA12 GLN 25 HG3 -0.04 -0.00 -0.02 -0.04 2.39 2.29 1wwdA12 GLN 25 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.87 1wwdA12 GLN 25 HE22 -0.04 -0.03 -0.02 -0.04 7.69 7.56 1wwdA12 CYS 26 H -0.17 0.73 0.18 -0.55 8.50 8.69 1wwdA12 CYS 26 HA -0.13 -0.12 0.44 -0.75 4.58 4.02 1wwdA12 CYS 26 HB2 -0.43 0.42 0.07 -0.04 2.97 2.98 1wwdA12 CYS 26 HB3 -0.19 -0.28 0.27 -0.04 2.97 2.73 1wwdA12 ALA 27 H -0.10 0.03 0.21 -0.55 8.40 7.99 1wwdA12 ALA 27 HA -0.06 0.22 0.72 -0.75 4.34 4.48 1wwdA12 ALA 27 HB3 -0.11 0.03 0.17 -0.04 1.41 1.45 1wwdA12 TYR 28 H 0.11 -0.19 -0.55 -0.55 8.29 7.11 1wwdA12 TYR 28 HA -0.01 0.31 0.88 -0.75 4.56 4.99 1wwdA12 TYR 28 HB2 0.02 -0.12 -0.07 -0.04 3.06 2.86 1wwdA12 TYR 28 HB3 0.06 -0.11 0.08 -0.04 2.98 2.97 1wwdA12 TYR 28 HD2 0.02 -0.03 -0.08 -0.04 7.15 7.02 1wwdA12 TYR 28 HE2 0.01 0.05 -0.12 -0.04 6.85 6.75 1wwdA12 CYS 29 H 0.18 -0.13 0.11 -0.55 8.50 8.11 1wwdA12 CYS 29 HA 0.02 0.33 0.88 -0.75 4.58 5.05 1wwdA12 CYS 29 HB2 0.09 0.10 0.06 -0.04 2.97 3.18 1wwdA12 CYS 29 HB3 0.20 0.03 -0.02 -0.04 2.97 3.13 1wwdA12 LYS 30 H 0.02 -0.19 0.01 -0.55 8.42 7.70 1wwdA12 LYS 30 HA -0.04 0.28 0.28 -0.75 4.32 4.09 1wwdA12 LYS 30 HB2 -0.01 0.15 0.37 -0.04 1.87 2.34 1wwdA12 LYS 30 HB3 -0.03 -0.05 0.13 -0.04 1.79 1.80 1wwdA12 LYS 30 HG2 -0.02 -0.16 -0.77 -0.04 1.46 0.46 1wwdA12 LYS 30 HG3 -0.02 0.20 -0.46 -0.04 1.46 1.13 1wwdA12 LYS 30 HD2 -0.03 0.01 -0.11 -0.04 1.69 1.52 1wwdA12 LYS 30 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.51 1wwdA12 LYS 30 HE2 -0.04 -0.01 -0.13 -0.04 2.99 2.77 1wwdA12 LYS 30 HE3 -0.04 0.04 -0.24 -0.04 2.99 2.70 1wwdA12 GLU 31 H -0.05 -0.15 -0.01 -0.55 8.60 7.84 1wwdA12 GLU 31 HA -0.04 0.21 0.71 -0.75 4.29 4.41 1wwdA12 GLU 31 HB2 0.08 0.06 -0.02 -0.04 2.09 2.16 1wwdA12 GLU 31 HB3 -0.31 -0.10 0.10 -0.04 1.99 1.63 1wwdA12 GLU 31 HG2 -0.09 -0.07 -0.22 -0.04 2.34 1.92 1wwdA12 GLU 31 HG3 -0.02 0.09 -0.04 -0.04 2.34 2.33 1wwdA12 LYS 32 H -0.05 0.23 0.22 -0.55 8.42 8.27 1wwdA12 LYS 32 HA -0.07 0.06 0.88 -0.75 4.32 4.44 1wwdA12 LYS 32 HB2 -0.01 0.03 0.05 -0.04 1.87 1.90 1wwdA12 LYS 32 HB3 -0.03 0.02 0.10 -0.04 1.79 1.84 1wwdA12 LYS 32 HG2 -0.01 -0.04 0.27 -0.04 1.46 1.64 1wwdA12 LYS 32 HG3 -0.00 0.02 0.04 -0.04 1.46 1.47 1wwdA12 LYS 32 HD2 -0.00 0.00 0.06 -0.04 1.69 1.71 1wwdA12 LYS 32 HD3 -0.01 0.01 0.08 -0.04 1.68 1.71 1wwdA12 LYS 32 HE2 -0.02 0.07 0.18 -0.04 2.99 3.18 1wwdA12 LYS 32 HE3 -0.00 -0.03 0.13 -0.04 2.99 3.05 1wwdA12 GLY 33 H -0.01 0.53 0.26 -0.55 8.43 8.66 1wwdA12 GLY 33 HA2 0.05 0.00 0.38 -0.51 4.01 3.93 1wwdA12 GLY 33 HA3 0.05 0.15 0.76 -0.51 4.01 4.45 1wwdA12 HIS 34 H -0.21 0.18 -0.08 -0.55 8.41 7.76 1wwdA12 HIS 34 HA 0.14 0.23 0.94 -0.75 4.63 5.18 1wwdA12 HIS 34 HB2 0.08 0.10 0.04 -0.04 3.26 3.43 1wwdA12 HIS 34 HB3 0.06 0.02 -0.08 -0.04 3.20 3.15 1wwdA12 HIS 34 HD2 0.05 0.04 -0.08 -0.04 6.97 6.93 1wwdA12 HIS 34 HE1 0.07 -0.18 -0.01 -0.04 7.75 7.59 1wwdA12 TRP 35 H 0.41 0.19 0.07 -0.55 7.97 8.09 1wwdA12 TRP 35 HA 0.02 0.19 0.55 -0.75 4.62 4.63 1wwdA12 TRP 35 HB2 0.04 0.08 0.06 -0.04 3.23 3.36 1wwdA12 TRP 35 HB3 0.03 -0.16 0.02 -0.04 3.23 3.07 1wwdA12 TRP 35 HD1 0.01 -0.04 -0.42 -0.04 7.22 6.72 1wwdA12 TRP 35 HE1 0.00 0.29 0.14 -0.04 10.20 10.58 1wwdA12 TRP 35 HE3 0.01 -0.10 0.00 -0.04 7.59 7.46 1wwdA12 TRP 35 HZ2 0.00 0.08 0.07 -0.04 7.44 7.55 1wwdA12 TRP 35 HZ3 0.01 0.00 0.00 -0.04 7.13 7.10 1wwdA12 TRP 35 HH2 0.00 -0.00 0.01 -0.04 7.19 7.16 1wwdA12 ALA 36 H -0.00 0.22 0.16 -0.55 8.40 8.23 1wwdA12 ALA 36 HA 0.11 0.04 0.40 -0.75 4.34 4.13 1wwdA12 ALA 36 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 1wwdA12 LYS 37 H 0.21 0.06 -0.22 -0.55 8.42 7.91 1wwdA12 LYS 37 HA 0.01 0.15 0.40 -0.75 4.32 4.12 1wwdA12 LYS 37 HB2 0.28 -0.06 0.02 -0.04 1.87 2.07 1wwdA12 LYS 37 HB3 0.10 0.08 0.04 -0.04 1.79 1.96 1wwdA12 LYS 37 HG2 0.09 0.05 0.03 -0.04 1.46 1.59 1wwdA12 LYS 37 HG3 0.06 0.03 0.00 -0.04 1.46 1.51 1wwdA12 LYS 37 HD2 0.36 -0.07 0.02 -0.04 1.69 1.95 1wwdA12 LYS 37 HD3 0.21 0.05 0.00 -0.04 1.68 1.90 1wwdA12 LYS 37 HE2 0.05 -0.04 -0.06 -0.04 2.99 2.90 1wwdA12 LYS 37 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 1wwdA12 ASP 38 H 0.15 0.31 -0.92 -0.55 8.40 7.39 1wwdA12 ASP 38 HA -0.01 0.27 0.82 -0.75 4.63 4.95 1wwdA12 ASP 38 HB2 0.10 -0.13 -0.10 -0.04 2.71 2.53 1wwdA12 ASP 38 HB3 0.10 -0.06 0.10 -0.04 2.70 2.79 1wwdA12 CYS 39 H -0.05 0.43 -0.17 -0.55 8.50 8.16 1wwdA12 CYS 39 HA -0.27 0.09 0.47 -0.75 4.58 4.11 1wwdA12 CYS 39 HB2 0.05 -0.11 0.19 -0.04 2.97 3.06 1wwdA12 CYS 39 HB3 -0.27 0.08 0.17 -0.04 2.97 2.91 1wwdA12 PRO 40 HA -0.10 0.18 0.44 -0.51 4.44 4.46 1wwdA12 PRO 40 HB2 -0.06 0.03 0.07 -0.04 2.28 2.28 1wwdA12 PRO 40 HB3 -0.12 0.05 0.10 -0.04 2.02 2.01 1wwdA12 PRO 40 HG2 -0.10 0.01 0.02 -0.04 2.03 1.92 1wwdA12 PRO 40 HG3 -0.30 0.05 0.07 -0.04 2.03 1.81 1wwdA12 PRO 40 HD2 -0.29 -0.03 0.18 -0.04 3.68 3.50 1wwdA12 PRO 40 HD3 -1.31 0.23 0.27 -0.04 3.65 2.80 1wwdA12 LYS 41 H -0.00 -0.12 -0.59 -0.55 8.42 7.15 1wwdA12 LYS 41 HA 0.05 0.22 0.74 -0.75 4.32 4.56 1wwdA12 LYS 41 HB2 0.11 -0.06 -0.04 -0.04 1.87 1.84 1wwdA12 LYS 41 HB3 0.26 -0.06 -0.08 -0.04 1.79 1.87 1wwdA12 LYS 41 HG2 0.11 0.06 0.07 -0.04 1.46 1.66 1wwdA12 LYS 41 HG3 0.07 0.00 0.01 -0.04 1.46 1.50 1wwdA12 LYS 41 HD2 0.07 -0.02 -0.04 -0.04 1.69 1.66 1wwdA12 LYS 41 HD3 0.17 -0.03 -0.12 -0.04 1.68 1.66 1wwdA12 LYS 41 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 1wwdA12 LYS 41 HE3 0.05 0.02 -0.02 -0.04 2.99 3.01 1wwdA12 LYS 42 H -0.07 0.11 -0.28 -0.55 8.42 7.63 1wwdA12 LYS 42 HA -0.02 0.01 0.31 -0.75 4.32 3.87 1wwdA12 LYS 42 HB2 -0.16 0.26 0.10 -0.04 1.87 2.02 1wwdA12 LYS 42 HB3 -0.10 0.05 -0.12 -0.04 1.79 1.58 1wwdA12 LYS 42 HG2 -0.28 0.02 0.08 -0.04 1.46 1.24 1wwdA12 LYS 42 HG3 -0.74 -0.11 0.06 -0.04 1.46 0.63 1wwdA12 LYS 42 HD2 -0.13 0.05 -0.02 -0.04 1.69 1.55 1wwdA12 LYS 42 HD3 -0.14 -0.02 0.01 -0.04 1.68 1.49 1wwdA12 LYS 42 HE2 -0.42 -0.04 0.04 -0.04 2.99 2.52 1wwdA12 LYS 42 HE3 -0.15 -0.02 0.06 -0.04 2.99 2.84 1wwdA12 PRO 43 HA 0.02 0.07 0.55 -0.51 4.44 4.57 1wwdA12 PRO 43 HB2 0.02 0.20 0.03 -0.04 2.28 2.49 1wwdA12 PRO 43 HB3 0.03 0.00 0.09 -0.04 2.02 2.11 1wwdA12 PRO 43 HG2 0.03 0.01 0.11 -0.04 2.03 2.14 1wwdA12 PRO 43 HG3 0.06 0.01 0.09 -0.04 2.03 2.15 1wwdA12 PRO 43 HD2 -0.02 0.06 0.18 -0.04 3.68 3.85 1wwdA12 PRO 43 HD3 0.09 0.08 0.19 -0.04 3.65 3.96 1wwdA12 ARG 44 H 0.00 0.16 0.12 -0.55 8.46 8.19 1wwdA12 ARG 44 HA -0.01 0.08 0.52 -0.75 4.34 4.18 1wwdA12 ARG 44 HB2 -0.01 0.07 0.12 -0.04 1.90 2.04 1wwdA12 ARG 44 HB3 -0.00 -0.04 0.23 -0.04 1.80 1.95 1wwdA12 ARG 44 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.60 1wwdA12 ARG 44 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.61 1wwdA12 ARG 44 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1wwdA12 ARG 44 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.08 1wwdA12 GLY 45 H -0.00 0.37 0.05 -0.55 8.43 8.30 1wwdA12 GLY 45 HA2 -0.00 0.04 0.03 -0.51 4.01 3.57 1wwdA12 GLY 45 HA3 0.00 0.08 0.60 -0.51 4.01 4.18 1wwdA12 PRO 46 HA 0.00 0.07 0.34 -0.51 4.44 4.35 1wwdA12 PRO 46 HB2 0.00 0.08 -0.05 -0.04 2.28 2.28 1wwdA12 PRO 46 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1wwdA12 PRO 46 HG2 0.00 0.08 -0.02 -0.04 2.03 2.06 1wwdA12 PRO 46 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 1wwdA12 PRO 46 HD2 0.01 0.07 0.17 -0.04 3.68 3.88 1wwdA12 PRO 46 HD3 0.01 0.11 0.23 -0.04 3.65 3.96 1wwdA12 ARG 47 H 0.00 0.16 0.09 -0.55 8.46 8.16 1wwdA12 ARG 47 HA 0.00 0.16 0.87 -0.75 4.34 4.62 1wwdA12 ARG 47 HB2 -0.00 -0.01 0.20 -0.04 1.90 2.04 1wwdA12 ARG 47 HB3 -0.00 0.02 0.04 -0.04 1.80 1.83 1wwdA12 ARG 47 HG2 -0.00 -0.06 -0.11 -0.04 1.67 1.45 1wwdA12 ARG 47 HG3 -0.00 0.01 -0.00 -0.04 1.67 1.63 1wwdA12 ARG 47 HD2 -0.00 0.02 0.04 -0.04 3.22 3.25 1wwdA12 ARG 47 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.15 1wwdA12 GLY 48 H 0.00 0.18 -0.03 -0.55 8.43 8.03 1wwdA12 GLY 48 HA2 0.00 0.02 0.36 -0.51 4.01 3.88 1wwdA12 GLY 48 HA3 0.00 0.18 0.79 -0.51 4.01 4.47 1wwdA12 PRO 49 HA 0.01 0.09 0.53 -0.51 4.44 4.56 1wwdA12 PRO 49 HB2 0.01 0.06 -0.09 -0.04 2.28 2.21 1wwdA12 PRO 49 HB3 0.01 0.03 0.07 -0.04 2.02 2.08 1wwdA12 PRO 49 HG2 0.01 0.03 0.04 -0.04 2.03 2.06 1wwdA12 PRO 49 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 1wwdA12 PRO 49 HD2 0.00 0.11 0.18 -0.04 3.68 3.94 1wwdA12 PRO 49 HD3 0.00 0.06 0.19 -0.04 3.65 3.86 1wwdA12 ARG 50 H 0.01 0.10 0.13 -0.55 8.46 8.15 1wwdA12 ARG 50 HA 0.00 0.18 0.59 -0.75 4.34 4.36 1wwdA12 ARG 50 HB2 0.01 -0.00 0.11 -0.04 1.90 1.97 1wwdA12 ARG 50 HB3 0.01 -0.05 0.10 -0.04 1.80 1.82 1wwdA12 ARG 50 HG2 0.00 0.02 0.02 -0.04 1.67 1.68 1wwdA12 ARG 50 HG3 0.00 -0.05 -0.01 -0.04 1.67 1.57 1wwdA12 ARG 50 HD2 0.00 -0.10 -0.62 -0.04 3.22 2.46 1wwdA12 ARG 50 HD3 0.00 0.15 -0.09 -0.04 3.22 3.25 1wwdA12 PRO 51 HA 0.00 0.04 0.51 -0.51 4.44 4.48 1wwdA12 PRO 51 HB2 0.00 0.01 -0.08 -0.04 2.28 2.17 1wwdA12 PRO 51 HB3 0.00 0.02 0.04 -0.04 2.02 2.05 1wwdA12 PRO 51 HG2 0.00 -0.02 0.08 -0.04 2.03 2.06 1wwdA12 PRO 51 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 1wwdA12 PRO 51 HD2 0.00 0.03 0.22 -0.04 3.68 3.89 1wwdA12 PRO 51 HD3 0.00 0.45 0.37 -0.04 3.65 4.44 1wwdA12 GLN 52 H 0.00 0.14 0.16 -0.55 8.47 8.23 1wwdA12 GLN 52 HA 0.00 0.14 0.76 -0.75 4.36 4.51 1wwdA12 GLN 52 HB2 0.00 0.02 0.12 -0.04 2.15 2.25 1wwdA12 GLN 52 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 1wwdA12 GLN 52 HG2 0.00 -0.03 -0.05 -0.04 2.40 2.28 1wwdA12 GLN 52 HG3 0.00 0.03 0.03 -0.04 2.39 2.41 1wwdA12 GLN 52 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 1wwdA12 GLN 52 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1wwdA12 THR 53 H 0.00 0.23 0.18 -0.55 8.28 8.14 1wwdA12 THR 53 HA 0.00 0.19 0.94 -0.75 4.39 4.77 1wwdA12 THR 53 HB 0.00 0.04 -0.12 -0.04 4.32 4.20 1wwdA12 THR 53 HG23 0.00 0.00 0.04 -0.04 1.22 1.23 1wwdA12 SER 54 H 0.00 0.33 0.14 -0.55 8.46 8.39 1wwdA12 SER 54 HA 0.00 0.02 0.42 -0.75 4.49 4.18 1wwdA12 SER 54 HB2 0.00 0.00 -0.46 -0.04 3.95 3.45 1wwdA12 SER 54 HB3 0.00 0.01 -0.22 -0.04 3.93 3.67 1wwdA12 LEU 55 H 0.00 0.07 0.11 -0.55 8.37 8.01 1wwdA12 LEU 55 HA 0.00 0.20 0.70 -0.75 4.35 4.50 1wwdA12 LEU 55 HB2 0.00 -0.02 0.16 -0.04 1.64 1.74 1wwdA12 LEU 55 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 1wwdA12 LEU 55 HG 0.00 0.02 -0.00 -0.04 1.64 1.62 1wwdA12 LEU 55 HD13 0.00 0.00 0.00 -0.04 0.93 0.90 1wwdA12 LEU 55 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1wwdA12 LEU 56 H 0.00 0.04 0.03 -0.55 8.37 7.89 1wwdA12 LEU 56 HA 0.00 0.04 0.18 -0.75 4.35 3.81 1wwdA12 LEU 56 HB2 0.00 -0.06 -0.35 -0.04 1.64 1.19 1wwdA12 LEU 56 HB3 0.00 0.15 -0.02 -0.04 1.64 1.73 1wwdA12 LEU 56 HG 0.00 -0.03 0.01 -0.04 1.64 1.59 1wwdA12 LEU 56 HD13 0.00 0.00 -0.06 -0.04 0.93 0.84 1wwdA12 LEU 56 HD23 0.00 0.01 0.01 -0.04 0.89 0.87