============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 15 1.040 5.653 -7.829 -2.667 -99.200 -91.000 TRP6 15 1.020 4.784 -5.653 -2.944 -99.200 -91.000 TYR 23 0.840 3.959 3.120 9.837 -99.200 -91.000 HIS 27 0.900 -3.599 -7.073 12.402 -99.200 -91.000 TRP 35 1.040 -4.694 -3.225 2.482 -99.200 -91.000 TRP6 35 1.020 -2.559 -2.764 1.590 -99.200 -91.000 TYR 46 0.840 5.929 7.002 5.067 -99.200 -91.000 TRP 69 1.040 3.421 10.940 2.380 -99.200 -91.000 TRP6 69 1.020 4.178 8.707 2.397 -99.200 -91.000 TYR 101 0.840 -2.967 2.739 -5.481 -99.200 -91.000 HIS 104 0.900 -1.886 -0.203 -10.983 -99.200 -91.000 PHE 105 1.000 1.730 1.337 -4.264 -99.200 -91.000 HIS 106 0.900 3.970 -8.628 -5.780 -99.200 -91.000 PHE 109 1.000 8.987 -0.467 -6.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wylA12 GLY 1 HA2 0.01 -0.02 0.10 -0.51 4.01 3.59 1wylA12 GLY 1 HA3 0.01 -0.13 0.19 -0.51 4.01 3.57 1wylA12 SER 2 H 0.02 0.06 0.06 -0.55 8.46 8.06 1wylA12 SER 2 HA 0.02 0.06 0.40 -0.75 4.49 4.21 1wylA12 SER 2 HB2 0.03 0.00 0.11 -0.04 3.95 4.05 1wylA12 SER 2 HB3 0.03 -0.04 0.12 -0.04 3.93 4.00 1wylA12 SER 3 H 0.03 0.01 -0.04 -0.55 8.46 7.92 1wylA12 SER 3 HA 0.05 -0.05 0.36 -0.75 4.49 4.09 1wylA12 SER 3 HB2 0.03 -0.05 0.12 -0.04 3.95 4.01 1wylA12 SER 3 HB3 0.03 0.06 0.10 -0.04 3.93 4.07 1wylA12 GLY 4 H 0.04 0.08 0.30 -0.55 8.43 8.30 1wylA12 GLY 4 HA2 -0.00 -0.00 0.33 -0.51 4.01 3.82 1wylA12 GLY 4 HA3 0.00 0.24 0.67 -0.51 4.01 4.41 1wylA12 SER 5 H -0.03 0.22 0.08 -0.55 8.46 8.18 1wylA12 SER 5 HA -0.02 0.07 0.61 -0.75 4.49 4.40 1wylA12 SER 5 HB2 -0.09 0.03 0.11 -0.04 3.95 3.96 1wylA12 SER 5 HB3 -0.05 0.05 0.16 -0.04 3.93 4.05 1wylA12 SER 6 H 0.00 0.47 -0.76 -0.55 8.46 7.63 1wylA12 SER 6 HA -0.01 0.06 0.28 -0.75 4.49 4.07 1wylA12 SER 6 HB2 0.01 -0.08 0.04 -0.04 3.95 3.88 1wylA12 SER 6 HB3 0.00 -0.02 -0.07 -0.04 3.93 3.81 1wylA12 GLY 7 H 0.00 -0.04 -0.30 -0.55 8.43 7.54 1wylA12 GLY 7 HA2 -0.00 0.03 0.22 -0.51 4.01 3.75 1wylA12 GLY 7 HA3 -0.00 0.25 0.96 -0.51 4.01 4.70 1wylA12 THR 8 H 0.01 0.17 0.16 -0.55 8.28 8.08 1wylA12 THR 8 HA 0.01 0.23 0.77 -0.75 4.39 4.65 1wylA12 THR 8 HB 0.03 -0.13 -0.02 -0.04 4.32 4.15 1wylA12 THR 8 HG23 0.02 -0.03 0.11 -0.04 1.22 1.28 1wylA12 GLN 9 H 0.02 0.21 0.17 -0.55 8.47 8.32 1wylA12 GLN 9 HA 0.02 0.20 0.61 -0.75 4.36 4.45 1wylA12 GLN 9 HB2 0.02 0.00 0.09 -0.04 2.15 2.22 1wylA12 GLN 9 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1wylA12 GLN 9 HG2 -0.00 0.07 -0.02 -0.04 2.40 2.40 1wylA12 GLN 9 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.32 1wylA12 GLN 9 HE21 0.00 0.02 0.00 -0.04 6.97 6.96 1wylA12 GLN 9 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 1wylA12 GLU 10 H 0.03 0.10 0.01 -0.55 8.60 8.20 1wylA12 GLU 10 HA 0.05 0.09 0.35 -0.75 4.29 4.03 1wylA12 GLU 10 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 1wylA12 GLU 10 HB3 0.04 0.01 0.04 -0.04 1.99 2.04 1wylA12 GLU 10 HG2 0.04 0.01 0.05 -0.04 2.34 2.40 1wylA12 GLU 10 HG3 0.03 0.06 0.01 -0.04 2.34 2.40 1wylA12 GLU 11 H 0.05 0.10 -0.31 -0.55 8.60 7.90 1wylA12 GLU 11 HA 0.07 0.06 0.36 -0.75 4.29 4.02 1wylA12 GLU 11 HB2 0.09 0.06 0.03 -0.04 2.09 2.23 1wylA12 GLU 11 HB3 0.06 0.02 0.08 -0.04 1.99 2.10 1wylA12 GLU 11 HG2 0.05 0.03 0.01 -0.04 2.34 2.39 1wylA12 GLU 11 HG3 0.08 0.06 -0.16 -0.04 2.34 2.28 1wylA12 LEU 12 H 0.06 0.12 -0.42 -0.55 8.37 7.58 1wylA12 LEU 12 HA -0.03 0.07 0.39 -0.75 4.35 4.04 1wylA12 LEU 12 HB2 0.06 0.01 0.10 -0.04 1.64 1.77 1wylA12 LEU 12 HB3 0.05 0.09 0.18 -0.04 1.64 1.91 1wylA12 LEU 12 HG 0.07 -0.02 -0.24 -0.04 1.64 1.41 1wylA12 LEU 12 HD13 0.11 -0.01 -0.17 -0.04 0.93 0.82 1wylA12 LEU 12 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.77 1wylA12 LEU 13 H 0.09 0.57 -0.15 -0.55 8.37 8.33 1wylA12 LEU 13 HA 0.23 0.02 0.35 -0.75 4.35 4.19 1wylA12 LEU 13 HB2 0.12 -0.10 -0.03 -0.04 1.64 1.60 1wylA12 LEU 13 HB3 0.10 0.14 0.17 -0.04 1.64 2.01 1wylA12 LEU 13 HG 0.11 0.05 -0.39 -0.04 1.64 1.36 1wylA12 LEU 13 HD13 0.20 -0.02 -0.31 -0.04 0.93 0.76 1wylA12 LEU 13 HD23 0.08 0.00 -0.04 -0.04 0.89 0.88 1wylA12 ARG 14 H 0.10 0.53 -0.00 -0.55 8.46 8.54 1wylA12 ARG 14 HA 0.07 0.04 0.35 -0.75 4.34 4.04 1wylA12 ARG 14 HB2 0.09 0.06 0.15 -0.04 1.90 2.16 1wylA12 ARG 14 HB3 0.08 0.03 -0.04 -0.04 1.80 1.83 1wylA12 ARG 14 HG2 0.05 0.00 0.03 -0.04 1.67 1.71 1wylA12 ARG 14 HG3 0.06 0.01 0.03 -0.04 1.67 1.73 1wylA12 ARG 14 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.17 1wylA12 ARG 14 HD3 0.06 -0.00 -0.02 -0.04 3.22 3.22 1wylA12 TRP 15 H 0.19 0.47 -0.13 -0.55 7.97 7.96 1wylA12 TRP 15 HA -0.04 0.01 0.34 -0.75 4.62 4.17 1wylA12 TRP 15 HB2 -0.33 -0.00 0.12 -0.04 3.23 2.98 1wylA12 TRP 15 HB3 -0.41 0.05 0.08 -0.04 3.23 2.92 1wylA12 TRP 15 HD1 0.05 -0.06 0.05 -0.04 7.22 7.22 1wylA12 TRP 15 HE1 0.21 0.19 0.03 -0.04 10.20 10.59 1wylA12 TRP 15 HE3 -0.05 0.06 -0.16 -0.04 7.59 7.39 1wylA12 TRP 15 HZ2 0.29 0.21 -0.01 -0.04 7.44 7.89 1wylA12 TRP 15 HZ3 0.16 -0.07 -0.10 -0.04 7.13 7.08 1wylA12 TRP 15 HH2 0.30 0.02 -0.29 -0.04 7.19 7.17 1wylA12 CYS 16 H 0.26 0.34 -0.54 -0.55 8.50 8.02 1wylA12 CYS 16 HA -0.22 0.04 0.49 -0.75 4.58 4.13 1wylA12 CYS 16 HB2 0.38 0.16 0.18 -0.04 2.97 3.66 1wylA12 CYS 16 HB3 0.48 -0.13 -0.01 -0.04 2.97 3.27 1wylA12 GLN 17 H 0.05 0.66 0.02 -0.55 8.47 8.65 1wylA12 GLN 17 HA -0.07 -0.06 0.34 -0.75 4.36 3.81 1wylA12 GLN 17 HB2 0.01 0.13 0.20 -0.04 2.15 2.46 1wylA12 GLN 17 HB3 -0.01 -0.05 -0.02 -0.04 2.02 1.89 1wylA12 GLN 17 HG2 0.00 0.11 0.07 -0.04 2.40 2.54 1wylA12 GLN 17 HG3 0.06 0.03 -0.05 -0.04 2.39 2.39 1wylA12 GLN 17 HE21 0.04 0.26 0.07 -0.04 6.97 7.30 1wylA12 GLN 17 HE22 0.05 -0.09 0.00 -0.04 7.69 7.62 1wylA12 GLU 18 H -0.12 0.47 -0.32 -0.55 8.60 8.09 1wylA12 GLU 18 HA -0.09 -0.01 0.38 -0.75 4.29 3.82 1wylA12 GLU 18 HB2 -0.26 0.19 0.10 -0.04 2.09 2.08 1wylA12 GLU 18 HB3 -0.12 -0.03 0.01 -0.04 1.99 1.80 1wylA12 GLU 18 HG2 -0.04 -0.06 -0.01 -0.04 2.34 2.20 1wylA12 GLU 18 HG3 -0.04 0.07 -0.01 -0.04 2.34 2.32 1wylA12 GLN 19 H -0.37 0.29 -0.19 -0.55 8.47 7.66 1wylA12 GLN 19 HA -0.21 0.09 0.49 -0.75 4.36 3.97 1wylA12 GLN 19 HB2 -0.39 -0.07 0.22 -0.04 2.15 1.87 1wylA12 GLN 19 HB3 -0.30 0.02 0.07 -0.04 2.02 1.77 1wylA12 GLN 19 HG2 -1.12 0.32 0.20 -0.04 2.40 1.75 1wylA12 GLN 19 HG3 -1.09 -0.02 0.04 -0.04 2.39 1.28 1wylA12 GLN 19 HE21 -0.93 0.10 0.05 -0.04 6.97 6.15 1wylA12 GLN 19 HE22 -0.26 -0.06 -0.03 -0.04 7.69 7.30 1wylA12 THR 20 H -0.20 0.66 0.12 -0.55 8.28 8.31 1wylA12 THR 20 HA -0.12 -0.08 0.27 -0.75 4.39 3.72 1wylA12 THR 20 HB -0.28 -0.14 0.03 -0.04 4.32 3.88 1wylA12 THR 20 HG23 -0.38 -0.00 0.03 -0.04 1.22 0.82 1wylA12 ALA 21 H -0.11 0.11 -1.06 -0.55 8.40 6.79 1wylA12 ALA 21 HA -0.05 -0.03 0.32 -0.75 4.34 3.83 1wylA12 ALA 21 HB3 -0.06 0.01 0.09 -0.04 1.41 1.42 1wylA12 GLY 22 H -0.03 0.06 0.08 -0.55 8.43 7.99 1wylA12 GLY 22 HA2 -0.03 -0.07 0.38 -0.51 4.01 3.78 1wylA12 GLY 22 HA3 -0.03 0.13 0.46 -0.51 4.01 4.06 1wylA12 TYR 23 H 0.08 0.84 -0.33 -0.55 8.29 8.33 1wylA12 TYR 23 HA -0.07 0.01 0.37 -0.75 4.56 4.11 1wylA12 TYR 23 HB2 -0.05 0.14 0.12 -0.04 3.06 3.23 1wylA12 TYR 23 HB3 -0.07 -0.04 0.05 -0.04 2.98 2.88 1wylA12 TYR 23 HD2 -0.02 0.07 -0.18 -0.04 7.15 6.98 1wylA12 TYR 23 HE2 -0.04 0.02 -0.06 -0.04 6.85 6.73 1wylA12 PRO 24 HA 0.03 0.06 0.47 -0.51 4.44 4.48 1wylA12 PRO 24 HB2 0.00 -0.00 0.01 -0.04 2.28 2.25 1wylA12 PRO 24 HB3 -0.04 0.05 0.12 -0.04 2.02 2.11 1wylA12 PRO 24 HG2 -0.08 -0.02 0.14 -0.04 2.03 2.03 1wylA12 PRO 24 HG3 -0.16 0.03 0.09 -0.04 2.03 1.95 1wylA12 PRO 24 HD2 -0.75 0.04 0.21 -0.04 3.68 3.13 1wylA12 PRO 24 HD3 -0.22 0.22 0.20 -0.04 3.65 3.82 1wylA12 GLY 25 H 0.02 0.20 0.09 -0.55 8.43 8.20 1wylA12 GLY 25 HA2 0.01 -0.01 0.33 -0.51 4.01 3.82 1wylA12 GLY 25 HA3 0.03 0.17 0.68 -0.51 4.01 4.38 1wylA12 VAL 26 H 0.04 0.28 -0.83 -0.55 8.24 7.18 1wylA12 VAL 26 HA -0.15 -0.10 0.38 -0.75 4.13 3.51 1wylA12 VAL 26 HB -0.08 0.31 0.06 -0.04 2.12 2.37 1wylA12 VAL 26 HG13 -0.28 -0.04 -0.12 -0.04 0.97 0.49 1wylA12 VAL 26 HG23 -0.59 -0.03 -0.20 -0.04 0.95 0.08 1wylA12 HIS 27 H -0.06 0.15 0.13 -0.55 8.41 8.09 1wylA12 HIS 27 HA -0.11 0.26 0.82 -0.75 4.63 4.85 1wylA12 HIS 27 HB2 -0.06 0.07 -0.12 -0.04 3.26 3.11 1wylA12 HIS 27 HB3 -0.07 -0.02 0.17 -0.04 3.20 3.23 1wylA12 HIS 27 HD2 -0.06 0.10 -0.35 -0.04 6.97 6.62 1wylA12 HIS 27 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 1wylA12 VAL 28 H -0.14 0.30 -0.18 -0.55 8.24 7.67 1wylA12 VAL 28 HA -0.36 -0.05 0.51 -0.75 4.13 3.46 1wylA12 VAL 28 HB -0.23 0.09 0.06 -0.04 2.12 2.00 1wylA12 VAL 28 HG13 -0.12 0.01 -0.22 -0.04 0.97 0.60 1wylA12 VAL 28 HG23 -0.90 0.02 -0.11 -0.04 0.95 -0.08 1wylA12 SER 29 H -0.24 0.08 0.35 -0.55 8.46 8.10 1wylA12 SER 29 HA -0.03 0.25 0.81 -0.75 4.49 4.77 1wylA12 SER 29 HB2 -0.51 0.09 -0.01 -0.04 3.95 3.48 1wylA12 SER 29 HB3 -0.21 -0.10 0.10 -0.04 3.93 3.68 1wylA12 ASP 30 H 0.00 -0.01 0.21 -0.55 8.40 8.05 1wylA12 ASP 30 HA 0.11 0.28 0.65 -0.75 4.63 4.91 1wylA12 ASP 30 HB2 0.03 0.12 -0.18 -0.04 2.71 2.64 1wylA12 ASP 30 HB3 0.07 -0.26 0.07 -0.04 2.70 2.54 1wylA12 LEU 31 H 0.11 0.23 0.07 -0.55 8.37 8.23 1wylA12 LEU 31 HA 0.24 0.21 0.81 -0.75 4.35 4.85 1wylA12 LEU 31 HB2 0.02 -0.01 0.07 -0.04 1.64 1.68 1wylA12 LEU 31 HB3 -0.11 0.05 0.21 -0.04 1.64 1.75 1wylA12 LEU 31 HG -0.43 0.05 -0.07 -0.04 1.64 1.15 1wylA12 LEU 31 HD13 0.26 -0.01 -0.29 -0.04 0.93 0.84 1wylA12 LEU 31 HD23 -0.11 0.01 -0.04 -0.04 0.89 0.70 1wylA12 SER 32 H 0.16 -0.08 -0.27 -0.55 8.46 7.72 1wylA12 SER 32 HA 0.05 0.32 0.96 -0.75 4.49 5.06 1wylA12 SER 32 HB2 0.04 -0.00 0.01 -0.04 3.95 3.96 1wylA12 SER 32 HB3 0.05 -0.17 0.18 -0.04 3.93 3.95 1wylA12 SER 33 H 0.08 -0.02 0.17 -0.55 8.46 8.14 1wylA12 SER 33 HA 0.08 0.37 0.99 -0.75 4.49 5.17 1wylA12 SER 33 HB2 0.03 0.11 0.02 -0.04 3.95 4.07 1wylA12 SER 33 HB3 0.02 -0.03 0.09 -0.04 3.93 3.97 1wylA12 SER 34 H 0.08 -0.09 0.12 -0.55 8.46 8.02 1wylA12 SER 34 HA -0.09 0.16 0.38 -0.75 4.49 4.18 1wylA12 SER 34 HB2 0.09 0.10 0.16 -0.04 3.95 4.26 1wylA12 SER 34 HB3 -0.27 0.09 0.12 -0.04 3.93 3.83 1wylA12 TRP 35 H 0.35 -0.06 -0.85 -0.55 7.97 6.87 1wylA12 TRP 35 HA -0.02 0.07 0.69 -0.75 4.62 4.60 1wylA12 TRP 35 HB2 0.01 0.08 -0.18 -0.04 3.23 3.10 1wylA12 TRP 35 HB3 0.01 0.00 -0.09 -0.04 3.23 3.11 1wylA12 TRP 35 HD1 -0.01 -0.18 -0.04 -0.04 7.22 6.95 1wylA12 TRP 35 HE1 -0.00 0.09 -0.13 -0.04 10.20 10.11 1wylA12 TRP 35 HE3 -0.02 -0.08 -0.10 -0.04 7.59 7.35 1wylA12 TRP 35 HZ2 0.01 0.05 -0.11 -0.04 7.44 7.35 1wylA12 TRP 35 HZ3 -0.14 0.05 -0.14 -0.04 7.13 6.85 1wylA12 TRP 35 HH2 -0.04 0.07 -0.06 -0.04 7.19 7.12 1wylA12 ALA 36 H 0.18 -0.04 -0.20 -0.55 8.40 7.79 1wylA12 ALA 36 HA 0.10 0.16 0.13 -0.75 4.34 3.98 1wylA12 ALA 36 HB3 0.06 0.08 0.25 -0.04 1.41 1.76 1wylA12 ASP 37 H 0.03 0.28 -0.39 -0.55 8.40 7.78 1wylA12 ASP 37 HA 0.01 0.02 0.34 -0.75 4.63 4.24 1wylA12 ASP 37 HB2 -0.06 -0.15 0.01 -0.04 2.71 2.47 1wylA12 ASP 37 HB3 -0.03 0.01 0.05 -0.04 2.70 2.69 1wylA12 GLY 38 H 0.03 0.30 -0.37 -0.55 8.43 7.85 1wylA12 GLY 38 HA2 0.08 0.01 0.37 -0.51 4.01 3.96 1wylA12 GLY 38 HA3 0.04 0.36 1.03 -0.51 4.01 4.94 1wylA12 LEU 39 H -0.05 0.23 -0.29 -0.55 8.37 7.71 1wylA12 LEU 39 HA -0.11 0.07 0.31 -0.75 4.35 3.86 1wylA12 LEU 39 HB2 -0.16 -0.03 0.02 -0.04 1.64 1.42 1wylA12 LEU 39 HB3 -0.40 0.07 -0.13 -0.04 1.64 1.14 1wylA12 LEU 39 HG -0.08 0.00 -0.06 -0.04 1.64 1.47 1wylA12 LEU 39 HD13 -0.07 0.04 -0.07 -0.04 0.93 0.79 1wylA12 LEU 39 HD23 -0.21 0.02 -0.08 -0.04 0.89 0.58 1wylA12 ALA 40 H -0.19 0.10 -0.18 -0.55 8.40 7.57 1wylA12 ALA 40 HA -0.43 0.09 0.29 -0.75 4.34 3.54 1wylA12 ALA 40 HB3 -0.66 0.03 0.04 -0.04 1.41 0.78 1wylA12 LEU 41 H 0.09 0.14 -0.23 -0.55 8.37 7.83 1wylA12 LEU 41 HA 0.14 0.04 0.34 -0.75 4.35 4.12 1wylA12 LEU 41 HB2 0.19 0.09 0.09 -0.04 1.64 1.97 1wylA12 LEU 41 HB3 0.15 0.00 -0.08 -0.04 1.64 1.67 1wylA12 LEU 41 HG 0.50 -0.06 -0.02 -0.04 1.64 2.02 1wylA12 LEU 41 HD13 0.32 0.00 -0.04 -0.04 0.93 1.17 1wylA12 LEU 41 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 1wylA12 CYS 42 H 0.05 0.29 -0.28 -0.55 8.50 8.01 1wylA12 CYS 42 HA 0.38 -0.05 0.37 -0.75 4.58 4.53 1wylA12 CYS 42 HB2 -0.03 0.10 0.14 -0.04 2.97 3.14 1wylA12 CYS 42 HB3 0.14 -0.06 0.03 -0.04 2.97 3.03 1wylA12 ALA 43 H -0.13 0.66 -0.09 -0.55 8.40 8.29 1wylA12 ALA 43 HA 0.42 0.00 0.41 -0.75 4.34 4.42 1wylA12 ALA 43 HB3 -0.17 0.04 0.10 -0.04 1.41 1.33 1wylA12 LEU 44 H -0.08 0.46 -0.02 -0.55 8.37 8.19 1wylA12 LEU 44 HA -0.11 0.02 0.22 -0.75 4.35 3.73 1wylA12 LEU 44 HB2 -0.08 -0.06 0.09 -0.04 1.64 1.55 1wylA12 LEU 44 HB3 -0.11 0.05 0.13 -0.04 1.64 1.67 1wylA12 LEU 44 HG -0.16 0.07 -0.36 -0.04 1.64 1.15 1wylA12 LEU 44 HD13 -0.14 -0.01 0.01 -0.04 0.93 0.74 1wylA12 LEU 44 HD23 -0.58 -0.03 -0.03 -0.04 0.89 0.21 1wylA12 VAL 45 H -0.01 0.47 -0.32 -0.55 8.24 7.83 1wylA12 VAL 45 HA 0.04 0.00 0.36 -0.75 4.13 3.79 1wylA12 VAL 45 HB 0.10 0.06 0.15 -0.04 2.12 2.38 1wylA12 VAL 45 HG13 -0.29 -0.02 -0.20 -0.04 0.97 0.42 1wylA12 VAL 45 HG23 -0.03 -0.02 -0.02 -0.04 0.95 0.84 1wylA12 TYR 46 H 0.12 0.51 0.02 -0.55 8.29 8.39 1wylA12 TYR 46 HA 0.28 0.04 0.33 -0.75 4.56 4.46 1wylA12 TYR 46 HB2 0.16 0.05 0.21 -0.04 3.06 3.44 1wylA12 TYR 46 HB3 0.08 -0.01 0.01 -0.04 2.98 3.02 1wylA12 TYR 46 HD2 0.21 0.12 -0.12 -0.04 7.15 7.32 1wylA12 TYR 46 HE2 -0.36 -0.07 -0.22 -0.04 6.85 6.16 1wylA12 ARG 47 H 0.19 0.60 -0.15 -0.55 8.46 8.54 1wylA12 ARG 47 HA 0.05 -0.04 0.28 -0.75 4.34 3.87 1wylA12 ARG 47 HB2 -0.01 0.08 0.05 -0.04 1.90 1.98 1wylA12 ARG 47 HB3 -0.06 -0.05 -0.04 -0.04 1.80 1.61 1wylA12 ARG 47 HG2 -0.03 0.36 0.07 -0.04 1.67 2.03 1wylA12 ARG 47 HG3 -0.01 -0.11 0.03 -0.04 1.67 1.54 1wylA12 ARG 47 HD2 0.14 0.24 0.03 -0.04 3.22 3.59 1wylA12 ARG 47 HD3 0.07 0.04 0.03 -0.04 3.22 3.33 1wylA12 LEU 48 H -0.04 0.53 -0.06 -0.55 8.37 8.24 1wylA12 LEU 48 HA -0.19 -0.08 0.37 -0.75 4.35 3.69 1wylA12 LEU 48 HB2 -0.08 0.24 0.23 -0.04 1.64 1.98 1wylA12 LEU 48 HB3 -0.45 -0.10 0.03 -0.04 1.64 1.08 1wylA12 LEU 48 HG -0.13 0.08 0.12 -0.04 1.64 1.66 1wylA12 LEU 48 HD13 0.19 -0.06 -0.06 -0.04 0.93 0.97 1wylA12 LEU 48 HD23 -0.56 -0.01 0.07 -0.04 0.89 0.34 1wylA12 GLN 49 H 0.03 0.47 -0.56 -0.55 8.47 7.87 1wylA12 GLN 49 HA 0.03 0.14 0.99 -0.75 4.36 4.76 1wylA12 GLN 49 HB2 0.04 0.02 -0.08 -0.04 2.15 2.08 1wylA12 GLN 49 HB3 0.09 -0.02 0.18 -0.04 2.02 2.23 1wylA12 GLN 49 HG2 0.08 -0.34 -0.01 -0.04 2.40 2.09 1wylA12 GLN 49 HG3 0.07 0.08 0.09 -0.04 2.39 2.59 1wylA12 GLN 49 HE21 0.07 -0.00 -0.02 -0.04 6.97 6.97 1wylA12 GLN 49 HE22 0.08 -0.08 -0.05 -0.04 7.69 7.59 1wylA12 PRO 50 HA 0.07 0.16 0.44 -0.51 4.44 4.59 1wylA12 PRO 50 HB2 0.02 -0.06 0.06 -0.04 2.28 2.27 1wylA12 PRO 50 HB3 0.02 0.03 0.13 -0.04 2.02 2.16 1wylA12 PRO 50 HG2 0.03 -0.06 0.03 -0.04 2.03 2.00 1wylA12 PRO 50 HG3 0.02 0.01 0.08 -0.04 2.03 2.11 1wylA12 PRO 50 HD2 0.04 0.01 0.28 -0.04 3.68 3.96 1wylA12 PRO 50 HD3 0.02 0.40 0.10 -0.04 3.65 4.14 1wylA12 GLY 51 H 0.07 0.02 -0.52 -0.55 8.43 7.45 1wylA12 GLY 51 HA2 0.05 0.08 0.54 -0.51 4.01 4.17 1wylA12 GLY 51 HA3 0.06 -0.06 0.25 -0.51 4.01 3.75 1wylA12 LEU 52 H 0.13 0.17 -0.11 -0.55 8.37 8.02 1wylA12 LEU 52 HA 0.15 -0.08 0.41 -0.75 4.35 4.08 1wylA12 LEU 52 HB2 0.25 0.29 0.15 -0.04 1.64 2.29 1wylA12 LEU 52 HB3 0.37 -0.04 0.03 -0.04 1.64 1.96 1wylA12 LEU 52 HG 0.11 -0.05 0.04 -0.04 1.64 1.70 1wylA12 LEU 52 HD13 0.07 0.02 0.03 -0.04 0.93 1.02 1wylA12 LEU 52 HD23 0.11 -0.03 0.06 -0.04 0.89 0.99 1wylA12 LEU 53 H 0.23 -0.03 0.15 -0.55 8.37 8.18 1wylA12 LEU 53 HA 0.09 0.06 0.34 -0.75 4.35 4.09 1wylA12 LEU 53 HB2 0.09 -0.07 0.18 -0.04 1.64 1.81 1wylA12 LEU 53 HB3 0.16 -0.00 0.17 -0.04 1.64 1.93 1wylA12 LEU 53 HG 0.33 -0.03 -0.00 -0.04 1.64 1.89 1wylA12 LEU 53 HD13 0.70 0.00 -0.07 -0.04 0.93 1.52 1wylA12 LEU 53 HD23 0.07 -0.02 -0.37 -0.04 0.89 0.53 1wylA12 GLU 54 H -0.04 0.04 0.20 -0.55 8.60 8.26 1wylA12 GLU 54 HA -0.52 0.38 0.91 -0.75 4.29 4.31 1wylA12 GLU 54 HB2 -0.15 -0.05 0.14 -0.04 2.09 1.99 1wylA12 GLU 54 HB3 -0.31 -0.11 0.08 -0.04 1.99 1.61 1wylA12 GLU 54 HG2 -0.28 0.05 0.05 -0.04 2.34 2.11 1wylA12 GLU 54 HG3 -0.12 0.19 -0.11 -0.04 2.34 2.26 1wylA12 PRO 55 HA -0.39 0.05 0.40 -0.51 4.44 3.99 1wylA12 PRO 55 HB2 -0.09 -0.02 0.02 -0.04 2.28 2.14 1wylA12 PRO 55 HB3 -0.20 0.06 0.06 -0.04 2.02 1.90 1wylA12 PRO 55 HG2 -0.42 0.05 -0.05 -0.04 2.03 1.56 1wylA12 PRO 55 HG3 -0.40 0.12 0.01 -0.04 2.03 1.72 1wylA12 PRO 55 HD2 -0.65 0.14 0.19 -0.04 3.68 3.33 1wylA12 PRO 55 HD3 -2.07 0.27 0.17 -0.04 3.65 1.97 1wylA12 SER 56 H -0.26 0.10 -1.01 -0.55 8.46 6.74 1wylA12 SER 56 HA -0.14 0.07 0.26 -0.75 4.49 3.94 1wylA12 SER 56 HB2 -0.12 0.01 0.05 -0.04 3.95 3.84 1wylA12 SER 56 HB3 -0.09 0.01 -0.03 -0.04 3.93 3.78 1wylA12 GLU 57 H -0.12 0.06 -0.66 -0.55 8.60 7.33 1wylA12 GLU 57 HA -0.05 0.17 0.69 -0.75 4.29 4.34 1wylA12 GLU 57 HB2 -0.06 -0.02 0.02 -0.04 2.09 1.99 1wylA12 GLU 57 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.93 1wylA12 GLU 57 HG2 -0.05 -0.05 -0.06 -0.04 2.34 2.14 1wylA12 GLU 57 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.29 1wylA12 LEU 58 H -0.13 0.01 0.02 -0.55 8.37 7.72 1wylA12 LEU 58 HA -0.03 -0.02 0.27 -0.75 4.35 3.82 1wylA12 LEU 58 HB2 -0.12 -0.01 0.19 -0.04 1.64 1.65 1wylA12 LEU 58 HB3 -0.02 0.01 -0.03 -0.04 1.64 1.55 1wylA12 LEU 58 HG -0.03 -0.03 0.01 -0.04 1.64 1.55 1wylA12 LEU 58 HD13 -0.38 -0.01 0.01 -0.04 0.93 0.51 1wylA12 LEU 58 HD23 -0.16 0.01 -0.00 -0.04 0.89 0.69 1wylA12 GLN 59 H -0.06 0.42 -0.73 -0.55 8.47 7.56 1wylA12 GLN 59 HA 0.00 0.01 0.29 -0.75 4.36 3.91 1wylA12 GLN 59 HB2 -0.05 0.20 -0.03 -0.04 2.15 2.23 1wylA12 GLN 59 HB3 -0.03 -0.02 -0.07 -0.04 2.02 1.86 1wylA12 GLN 59 HG2 -0.03 -0.01 -0.03 -0.04 2.40 2.29 1wylA12 GLN 59 HG3 -0.08 -0.02 -0.20 -0.04 2.39 2.05 1wylA12 GLN 59 HE21 -0.07 0.00 -0.02 -0.04 6.97 6.84 1wylA12 GLN 59 HE22 -0.08 -0.02 -0.02 -0.04 7.69 7.54 1wylA12 GLY 60 H -0.02 0.43 -0.30 -0.55 8.43 7.99 1wylA12 GLY 60 HA2 -0.01 0.18 0.86 -0.51 4.01 4.54 1wylA12 GLY 60 HA3 -0.01 -0.05 0.35 -0.51 4.01 3.79 1wylA12 LEU 61 H -0.00 0.45 -0.39 -0.55 8.37 7.87 1wylA12 LEU 61 HA 0.01 0.16 0.87 -0.75 4.35 4.64 1wylA12 LEU 61 HB2 0.00 0.20 0.04 -0.04 1.64 1.84 1wylA12 LEU 61 HB3 0.02 -0.16 0.05 -0.04 1.64 1.51 1wylA12 LEU 61 HG 0.00 0.17 -0.31 -0.04 1.64 1.46 1wylA12 LEU 61 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.69 1wylA12 LEU 61 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 1wylA12 GLY 62 H 0.02 0.05 0.15 -0.55 8.43 8.10 1wylA12 GLY 62 HA2 0.01 0.26 0.73 -0.51 4.01 4.51 1wylA12 GLY 62 HA3 0.02 -0.04 0.37 -0.51 4.01 3.85 1wylA12 ALA 63 H 0.01 0.20 0.19 -0.55 8.40 8.25 1wylA12 ALA 63 HA 0.01 0.16 0.47 -0.75 4.34 4.23 1wylA12 ALA 63 HB3 0.02 0.01 0.16 -0.04 1.41 1.55 1wylA12 LEU 64 H 0.03 -0.02 -0.34 -0.55 8.37 7.49 1wylA12 LEU 64 HA 0.04 0.18 0.59 -0.75 4.35 4.40 1wylA12 LEU 64 HB2 0.03 0.03 0.06 -0.04 1.64 1.71 1wylA12 LEU 64 HB3 0.03 -0.02 0.02 -0.04 1.64 1.64 1wylA12 LEU 64 HG 0.03 -0.04 -0.14 -0.04 1.64 1.45 1wylA12 LEU 64 HD13 0.03 0.01 -0.13 -0.04 0.93 0.80 1wylA12 LEU 64 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 1wylA12 GLU 65 H 0.04 0.01 -0.04 -0.55 8.60 8.06 1wylA12 GLU 65 HA 0.06 0.03 0.32 -0.75 4.29 3.95 1wylA12 GLU 65 HB2 0.04 -0.01 0.17 -0.04 2.09 2.25 1wylA12 GLU 65 HB3 0.05 0.08 0.06 -0.04 1.99 2.14 1wylA12 GLU 65 HG2 0.03 -0.08 0.15 -0.04 2.34 2.40 1wylA12 GLU 65 HG3 0.03 0.09 0.10 -0.04 2.34 2.52 1wylA12 ALA 66 H 0.06 0.45 -0.68 -0.55 8.40 7.68 1wylA12 ALA 66 HA 0.11 0.01 0.37 -0.75 4.34 4.07 1wylA12 ALA 66 HB3 0.05 0.02 -0.07 -0.04 1.41 1.37 1wylA12 THR 67 H 0.09 0.35 0.09 -0.55 8.28 8.26 1wylA12 THR 67 HA 0.15 0.01 0.36 -0.75 4.39 4.15 1wylA12 THR 67 HB 0.07 0.01 0.13 -0.04 4.32 4.49 1wylA12 THR 67 HG23 0.09 -0.02 0.00 -0.04 1.22 1.25 1wylA12 ALA 68 H 0.11 0.46 -0.60 -0.55 8.40 7.82 1wylA12 ALA 68 HA 0.07 -0.07 0.32 -0.75 4.34 3.91 1wylA12 ALA 68 HB3 0.09 0.01 0.03 -0.04 1.41 1.50 1wylA12 TRP 69 H 0.30 0.49 -0.01 -0.55 7.97 8.21 1wylA12 TRP 69 HA 0.03 -0.00 0.42 -0.75 4.62 4.32 1wylA12 TRP 69 HB2 0.05 0.01 0.15 -0.04 3.23 3.39 1wylA12 TRP 69 HB3 0.04 0.08 0.21 -0.04 3.23 3.52 1wylA12 TRP 69 HD1 0.06 -0.00 -0.00 -0.04 7.22 7.24 1wylA12 TRP 69 HE1 0.10 0.01 -0.07 -0.04 10.20 10.20 1wylA12 TRP 69 HE3 -0.14 -0.10 -0.03 -0.04 7.59 7.29 1wylA12 TRP 69 HZ2 0.04 0.08 -0.13 -0.04 7.44 7.39 1wylA12 TRP 69 HZ3 -0.74 0.13 0.13 -0.04 7.13 6.61 1wylA12 TRP 69 HH2 -1.24 0.11 -0.07 -0.04 7.19 5.95 1wylA12 ALA 70 H 0.53 0.34 -0.08 -0.55 8.40 8.65 1wylA12 ALA 70 HA -0.38 0.04 0.26 -0.75 4.34 3.50 1wylA12 ALA 70 HB3 0.20 0.03 -0.14 -0.04 1.41 1.47 1wylA12 LEU 71 H 0.08 0.58 -0.21 -0.55 8.37 8.28 1wylA12 LEU 71 HA 0.19 0.04 0.31 -0.75 4.35 4.14 1wylA12 LEU 71 HB2 0.02 0.15 0.11 -0.04 1.64 1.87 1wylA12 LEU 71 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.60 1wylA12 LEU 71 HG 0.11 0.03 0.05 -0.04 1.64 1.79 1wylA12 LEU 71 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.80 1wylA12 LEU 71 HD23 -0.12 0.03 0.01 -0.04 0.89 0.78 1wylA12 LYS 72 H -0.12 0.47 -0.34 -0.55 8.42 7.87 1wylA12 LYS 72 HA -0.08 0.04 0.57 -0.75 4.32 4.09 1wylA12 LYS 72 HB2 -0.06 0.12 0.18 -0.04 1.87 2.07 1wylA12 LYS 72 HB3 -0.28 -0.05 0.25 -0.04 1.79 1.68 1wylA12 LYS 72 HG2 -0.09 -0.05 -0.08 -0.04 1.46 1.20 1wylA12 LYS 72 HG3 -0.04 -0.01 0.03 -0.04 1.46 1.40 1wylA12 LYS 72 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.64 1wylA12 LYS 72 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1wylA12 LYS 72 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.96 1wylA12 LYS 72 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1wylA12 VAL 73 H -0.77 0.70 0.15 -0.55 8.24 7.77 1wylA12 VAL 73 HA -0.32 -0.03 0.44 -0.75 4.13 3.46 1wylA12 VAL 73 HB -1.76 0.08 -0.01 -0.04 2.12 0.40 1wylA12 VAL 73 HG13 -0.26 0.00 -0.01 -0.04 0.97 0.65 1wylA12 VAL 73 HG23 -1.09 -0.01 -0.00 -0.04 0.95 -0.19 1wylA12 ALA 74 H -0.22 0.45 -0.72 -0.55 8.40 7.36 1wylA12 ALA 74 HA 0.02 0.01 0.70 -0.75 4.34 4.31 1wylA12 ALA 74 HB3 0.23 -0.01 0.02 -0.04 1.41 1.61 1wylA12 GLU 75 H -0.08 0.40 -0.38 -0.55 8.60 7.99 1wylA12 GLU 75 HA -0.02 0.15 0.35 -0.75 4.29 4.02 1wylA12 GLU 75 HB2 -0.00 0.26 -0.00 -0.04 2.09 2.30 1wylA12 GLU 75 HB3 -0.04 -0.03 0.11 -0.04 1.99 1.99 1wylA12 GLU 75 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.25 1wylA12 GLU 75 HG3 -0.01 -0.07 0.01 -0.04 2.34 2.23 1wylA12 ASN 76 H -0.07 0.36 0.13 -0.55 8.53 8.41 1wylA12 ASN 76 HA -0.02 0.16 0.67 -0.75 4.76 4.82 1wylA12 ASN 76 HB2 -0.06 -0.03 0.11 -0.04 2.88 2.85 1wylA12 ASN 76 HB3 -0.02 -0.00 -0.02 -0.04 2.79 2.71 1wylA12 ASN 76 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.91 1wylA12 ASN 76 HD22 -0.01 0.03 0.02 -0.04 7.74 7.73 1wylA12 GLU 77 H -0.05 0.11 0.00 -0.55 8.60 8.12 1wylA12 GLU 77 HA 0.01 0.18 0.71 -0.75 4.29 4.45 1wylA12 GLU 77 HB2 -0.02 0.17 0.28 -0.04 2.09 2.47 1wylA12 GLU 77 HB3 0.04 0.06 0.03 -0.04 1.99 2.07 1wylA12 GLU 77 HG2 0.02 0.04 -0.02 -0.04 2.34 2.34 1wylA12 GLU 77 HG3 0.00 -0.07 0.02 -0.04 2.34 2.25 1wylA12 LEU 78 H 0.02 0.34 0.13 -0.55 8.37 8.31 1wylA12 LEU 78 HA 0.14 0.10 0.35 -0.75 4.35 4.19 1wylA12 LEU 78 HB2 0.04 0.02 0.06 -0.04 1.64 1.72 1wylA12 LEU 78 HB3 0.23 0.05 0.11 -0.04 1.64 1.98 1wylA12 LEU 78 HG 0.04 0.18 0.21 -0.04 1.64 2.03 1wylA12 LEU 78 HD13 0.27 -0.00 0.02 -0.04 0.93 1.17 1wylA12 LEU 78 HD23 0.13 0.01 -0.01 -0.04 0.89 0.98 1wylA12 GLY 79 H -0.01 -0.12 -1.13 -0.55 8.43 6.62 1wylA12 GLY 79 HA2 -0.02 0.22 -0.00 -0.51 4.01 3.70 1wylA12 GLY 79 HA3 -0.02 0.10 0.33 -0.51 4.01 3.91 1wylA12 ILE 80 H -0.07 -0.07 -0.83 -0.55 8.25 6.73 1wylA12 ILE 80 HA -0.09 -0.05 0.34 -0.75 4.18 3.63 1wylA12 ILE 80 HB -0.44 0.07 0.17 -0.04 1.89 1.65 1wylA12 ILE 80 HG12 -0.19 0.02 -0.07 -0.04 1.49 1.21 1wylA12 ILE 80 HG13 -0.90 -0.09 -0.09 -0.04 1.21 0.09 1wylA12 ILE 80 HG23 -0.82 -0.04 -0.18 -0.04 0.93 -0.15 1wylA12 ILE 80 HD13 -0.19 -0.00 -0.13 -0.04 0.88 0.52 1wylA12 THR 81 H 0.03 0.22 0.39 -0.55 8.28 8.37 1wylA12 THR 81 HA 0.01 0.06 0.33 -0.75 4.39 4.05 1wylA12 THR 81 HB 0.06 -0.09 0.07 -0.04 4.32 4.31 1wylA12 THR 81 HG23 -0.01 -0.02 -0.16 -0.04 1.22 0.99 1wylA12 PRO 82 HA -0.49 0.02 0.43 -0.51 4.44 3.90 1wylA12 PRO 82 HB2 -0.20 -0.05 0.01 -0.04 2.28 2.00 1wylA12 PRO 82 HB3 -0.12 0.04 0.11 -0.04 2.02 2.01 1wylA12 PRO 82 HG2 -0.07 -0.04 0.09 -0.04 2.03 1.97 1wylA12 PRO 82 HG3 -0.04 0.04 0.04 -0.04 2.03 2.02 1wylA12 PRO 82 HD2 -0.02 0.04 0.15 -0.04 3.68 3.81 1wylA12 PRO 82 HD3 0.00 0.30 0.15 -0.04 3.65 4.06 1wylA12 VAL 83 H -0.47 0.26 0.23 -0.55 8.24 7.72 1wylA12 VAL 83 HA -0.12 0.11 0.37 -0.75 4.13 3.74 1wylA12 VAL 83 HB -0.21 0.14 0.08 -0.04 2.12 2.09 1wylA12 VAL 83 HG13 -0.14 -0.08 -0.14 -0.04 0.97 0.58 1wylA12 VAL 83 HG23 -0.05 -0.01 -0.01 -0.04 0.95 0.85 1wylA12 VAL 84 H -0.56 0.11 -0.19 -0.55 8.24 7.05 1wylA12 VAL 84 HA -0.13 0.17 0.87 -0.75 4.13 4.28 1wylA12 VAL 84 HB -0.21 0.02 -0.10 -0.04 2.12 1.78 1wylA12 VAL 84 HG13 -0.06 0.03 -0.24 -0.04 0.97 0.65 1wylA12 VAL 84 HG23 -0.08 0.02 -0.33 -0.04 0.95 0.52 1wylA12 SER 85 H -0.08 0.14 0.08 -0.55 8.46 8.05 1wylA12 SER 85 HA -0.08 0.19 0.44 -0.75 4.49 4.29 1wylA12 SER 85 HB2 -0.04 -0.05 0.16 -0.04 3.95 3.98 1wylA12 SER 85 HB3 -0.03 -0.08 0.02 -0.04 3.93 3.81 1wylA12 ALA 86 H -0.04 0.28 0.14 -0.55 8.40 8.23 1wylA12 ALA 86 HA 0.01 0.10 0.27 -0.75 4.34 3.97 1wylA12 ALA 86 HB3 0.02 0.04 -0.04 -0.04 1.41 1.39 1wylA12 GLN 87 H -0.00 0.07 -0.41 -0.55 8.47 7.59 1wylA12 GLN 87 HA 0.01 0.05 0.36 -0.75 4.36 4.02 1wylA12 GLN 87 HB2 0.00 0.03 0.06 -0.04 2.15 2.20 1wylA12 GLN 87 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.97 1wylA12 GLN 87 HG2 0.00 -0.01 -0.19 -0.04 2.40 2.17 1wylA12 GLN 87 HG3 0.01 0.01 0.02 -0.04 2.39 2.38 1wylA12 GLN 87 HE21 0.00 -0.00 -0.05 -0.04 6.97 6.88 1wylA12 GLN 87 HE22 0.00 0.04 -0.03 -0.04 7.69 7.66 1wylA12 ALA 88 H -0.01 0.17 -0.11 -0.55 8.40 7.90 1wylA12 ALA 88 HA -0.00 -0.05 0.37 -0.75 4.34 3.91 1wylA12 ALA 88 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.43 1wylA12 VAL 89 H -0.00 0.42 -0.39 -0.55 8.24 7.72 1wylA12 VAL 89 HA 0.03 -0.02 0.26 -0.75 4.13 3.64 1wylA12 VAL 89 HB 0.05 0.16 0.11 -0.04 2.12 2.39 1wylA12 VAL 89 HG13 0.13 0.00 -0.23 -0.04 0.97 0.83 1wylA12 VAL 89 HG23 -0.00 -0.04 -0.21 -0.04 0.95 0.66 1wylA12 VAL 90 H 0.04 0.48 -0.02 -0.55 8.24 8.19 1wylA12 VAL 90 HA 0.05 0.08 0.55 -0.75 4.13 4.07 1wylA12 VAL 90 HB 0.03 -0.12 0.14 -0.04 2.12 2.12 1wylA12 VAL 90 HG13 0.03 -0.03 -0.22 -0.04 0.97 0.71 1wylA12 VAL 90 HG23 0.05 0.02 -0.04 -0.04 0.95 0.94 1wylA12 ALA 91 H 0.02 0.49 0.12 -0.55 8.40 8.48 1wylA12 ALA 91 HA 0.02 -0.03 0.32 -0.75 4.34 3.88 1wylA12 ALA 91 HB3 0.01 -0.06 0.02 -0.04 1.41 1.33 1wylA12 GLY 92 H 0.02 0.42 -0.46 -0.55 8.43 7.86 1wylA12 GLY 92 HA2 0.02 0.07 0.22 -0.51 4.01 3.81 1wylA12 GLY 92 HA3 0.02 0.12 0.66 -0.51 4.01 4.31 1wylA12 SER 93 H 0.01 0.13 0.06 -0.55 8.46 8.10 1wylA12 SER 93 HA 0.00 0.22 0.71 -0.75 4.49 4.67 1wylA12 SER 93 HB2 0.00 0.04 -0.03 -0.04 3.95 3.92 1wylA12 SER 93 HB3 -0.00 -0.11 0.09 -0.04 3.93 3.87 1wylA12 ASP 94 H -0.00 0.09 0.01 -0.55 8.40 7.95 1wylA12 ASP 94 HA -0.01 0.28 0.94 -0.75 4.63 5.09 1wylA12 ASP 94 HB2 -0.02 -0.05 0.17 -0.04 2.71 2.77 1wylA12 ASP 94 HB3 -0.02 -0.08 0.10 -0.04 2.70 2.65 1wylA12 PRO 95 HA -0.01 0.16 0.41 -0.51 4.44 4.49 1wylA12 PRO 95 HB2 -0.00 0.02 -0.02 -0.04 2.28 2.24 1wylA12 PRO 95 HB3 0.01 0.10 0.06 -0.04 2.02 2.14 1wylA12 PRO 95 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.02 1wylA12 PRO 95 HG3 0.00 0.12 0.03 -0.04 2.03 2.14 1wylA12 PRO 95 HD2 -0.00 0.10 0.25 -0.04 3.68 3.98 1wylA12 PRO 95 HD3 0.00 0.34 -0.34 -0.04 3.65 3.61 1wylA12 LEU 96 H -0.01 0.16 -0.15 -0.55 8.37 7.82 1wylA12 LEU 96 HA -0.02 0.11 0.43 -0.75 4.35 4.12 1wylA12 LEU 96 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 1wylA12 LEU 96 HB3 -0.01 0.06 -0.06 -0.04 1.64 1.59 1wylA12 LEU 96 HG -0.01 0.01 0.01 -0.04 1.64 1.61 1wylA12 LEU 96 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 1wylA12 LEU 96 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 1wylA12 GLY 97 H -0.02 0.07 -0.22 -0.55 8.43 7.71 1wylA12 GLY 97 HA2 -0.02 0.09 0.25 -0.51 4.01 3.82 1wylA12 GLY 97 HA3 -0.04 0.06 0.20 -0.51 4.01 3.73 1wylA12 LEU 98 H -0.03 0.31 -0.29 -0.55 8.37 7.80 1wylA12 LEU 98 HA 0.02 -0.00 0.29 -0.75 4.35 3.90 1wylA12 LEU 98 HB2 -0.03 0.03 0.04 -0.04 1.64 1.64 1wylA12 LEU 98 HB3 -0.08 0.16 0.09 -0.04 1.64 1.77 1wylA12 LEU 98 HG -0.41 -0.00 -0.26 -0.04 1.64 0.93 1wylA12 LEU 98 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.79 1wylA12 LEU 98 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.67 1wylA12 ILE 99 H -0.08 0.40 -0.17 -0.55 8.25 7.84 1wylA12 ILE 99 HA -0.19 -0.03 0.37 -0.75 4.18 3.57 1wylA12 ILE 99 HB -0.04 0.14 0.17 -0.04 1.89 2.11 1wylA12 ILE 99 HG12 -0.09 -0.11 0.09 -0.04 1.49 1.34 1wylA12 ILE 99 HG13 -0.08 0.22 0.21 -0.04 1.21 1.52 1wylA12 ILE 99 HG23 -0.04 -0.03 -0.05 -0.04 0.93 0.77 1wylA12 ILE 99 HD13 -0.02 -0.04 0.00 -0.04 0.88 0.78 1wylA12 ALA 100 H -0.02 0.57 -0.16 -0.55 8.40 8.24 1wylA12 ALA 100 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 1wylA12 ALA 100 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 1wylA12 TYR 101 H 0.06 0.55 -0.26 -0.55 8.29 8.09 1wylA12 TYR 101 HA -0.34 0.04 0.46 -0.75 4.56 3.96 1wylA12 TYR 101 HB2 -0.11 -0.08 0.03 -0.04 3.06 2.86 1wylA12 TYR 101 HB3 -0.08 0.13 0.21 -0.04 2.98 3.20 1wylA12 TYR 101 HD2 -0.15 0.01 0.04 -0.04 7.15 7.00 1wylA12 TYR 101 HE2 0.04 0.20 -0.19 -0.04 6.85 6.86 1wylA12 LEU 102 H -0.07 0.62 0.04 -0.55 8.37 8.41 1wylA12 LEU 102 HA 0.03 0.02 0.35 -0.75 4.35 4.01 1wylA12 LEU 102 HB2 -0.17 0.12 0.09 -0.04 1.64 1.63 1wylA12 LEU 102 HB3 -0.10 -0.02 0.01 -0.04 1.64 1.49 1wylA12 LEU 102 HG -0.49 0.16 0.01 -0.04 1.64 1.28 1wylA12 LEU 102 HD13 -1.42 -0.02 -0.10 -0.04 0.93 -0.66 1wylA12 LEU 102 HD23 -0.81 -0.01 -0.04 -0.04 0.89 -0.01 1wylA12 SER 103 H 0.03 0.38 -0.44 -0.55 8.46 7.89 1wylA12 SER 103 HA 0.04 -0.07 0.34 -0.75 4.49 4.04 1wylA12 SER 103 HB2 0.02 -0.08 0.07 -0.04 3.95 3.92 1wylA12 SER 103 HB3 0.05 0.06 0.12 -0.04 3.93 4.12 1wylA12 HIS 104 H 0.23 0.48 -0.39 -0.55 8.41 8.19 1wylA12 HIS 104 HA -0.11 -0.00 0.36 -0.75 4.63 4.12 1wylA12 HIS 104 HB2 -0.25 0.21 0.15 -0.04 3.26 3.33 1wylA12 HIS 104 HB3 -0.23 -0.03 0.00 -0.04 3.20 2.91 1wylA12 HIS 104 HD2 -0.04 0.01 0.02 -0.04 6.97 6.92 1wylA12 HIS 104 HE1 0.01 -0.07 -0.03 -0.04 7.75 7.61 1wylA12 PHE 105 H 0.21 0.32 -0.20 -0.55 8.34 8.11 1wylA12 PHE 105 HA 0.22 0.08 0.45 -0.75 4.62 4.62 1wylA12 PHE 105 HB2 0.21 0.11 0.20 -0.04 3.15 3.62 1wylA12 PHE 105 HB3 0.49 0.01 -0.02 -0.04 3.06 3.50 1wylA12 PHE 105 HD2 -0.08 0.04 -0.01 -0.04 7.28 7.19 1wylA12 PHE 105 HE2 -0.72 -0.04 -0.08 -0.04 7.38 6.49 1wylA12 PHE 105 HZ -0.01 0.00 -0.10 -0.04 7.32 7.17 1wylA12 HIS 106 H 0.09 0.40 -0.05 -0.55 8.41 8.30 1wylA12 HIS 106 HA -1.68 0.15 0.25 -0.75 4.63 2.60 1wylA12 HIS 106 HB2 -0.99 0.00 0.02 -0.04 3.26 2.25 1wylA12 HIS 106 HB3 -0.44 -0.07 0.12 -0.04 3.20 2.76 1wylA12 HIS 106 HD2 -0.26 -0.07 -0.09 -0.04 6.97 6.50 1wylA12 HIS 106 HE1 -0.39 0.05 -0.01 -0.04 7.75 7.36 1wylA12 SER 107 H -0.23 0.44 0.07 -0.55 8.46 8.19 1wylA12 SER 107 HA -0.41 -0.08 0.29 -0.75 4.49 3.53 1wylA12 SER 107 HB2 -0.18 -0.02 0.12 -0.04 3.95 3.83 1wylA12 SER 107 HB3 -0.20 0.07 0.00 -0.04 3.93 3.77 1wylA12 ALA 108 H -0.18 0.16 -1.05 -0.55 8.40 6.78 1wylA12 ALA 108 HA -0.24 0.02 0.70 -0.75 4.34 4.07 1wylA12 ALA 108 HB3 -0.31 0.03 0.12 -0.04 1.41 1.21 1wylA12 PHE 109 H 0.05 0.64 0.18 -0.55 8.34 8.66 1wylA12 PHE 109 HA 0.11 0.11 0.77 -0.75 4.62 4.85 1wylA12 PHE 109 HB2 0.52 0.10 0.18 -0.04 3.15 3.90 1wylA12 PHE 109 HB3 0.47 -0.05 0.20 -0.04 3.06 3.64 1wylA12 PHE 109 HD2 0.22 0.07 0.10 -0.04 7.28 7.62 1wylA12 PHE 109 HE2 0.10 -0.04 0.03 -0.04 7.38 7.43 1wylA12 PHE 109 HZ 0.07 -0.04 0.01 -0.04 7.32 7.32 1wylA12 LYS 110 H -0.13 0.27 -0.71 -0.55 8.42 7.30 1wylA12 LYS 110 HA -0.31 -0.03 0.35 -0.75 4.32 3.58 1wylA12 LYS 110 HB2 -0.24 0.12 -0.01 -0.04 1.87 1.69 1wylA12 LYS 110 HB3 -0.21 -0.11 -0.12 -0.04 1.79 1.31 1wylA12 LYS 110 HG2 -1.95 -0.11 -0.27 -0.04 1.46 -0.91 1wylA12 LYS 110 HG3 -0.69 0.10 -0.37 -0.04 1.46 0.46 1wylA12 LYS 110 HD2 -0.29 0.03 -0.05 -0.04 1.69 1.33 1wylA12 LYS 110 HD3 -0.45 -0.10 -0.10 -0.04 1.68 0.99 1wylA12 LYS 110 HE2 -0.26 -0.11 -0.04 -0.04 2.99 2.54 1wylA12 LYS 110 HE3 -0.60 -0.06 -0.10 -0.04 2.99 2.19 1wylA12 SER 111 H 0.04 0.16 -0.10 -0.55 8.46 8.01 1wylA12 SER 111 HA 0.10 -0.04 0.57 -0.75 4.49 4.36 1wylA12 SER 111 HB2 0.06 0.06 0.03 -0.04 3.95 4.06 1wylA12 SER 111 HB3 0.03 -0.05 0.08 -0.04 3.93 3.95 1wylA12 GLY 112 H 0.18 0.01 0.22 -0.55 8.43 8.30 1wylA12 GLY 112 HA2 0.20 0.29 0.76 -0.51 4.01 4.75 1wylA12 GLY 112 HA3 0.20 -0.03 0.37 -0.51 4.01 4.03 1wylA12 PRO 113 HA 0.06 0.14 0.39 -0.51 4.44 4.52 1wylA12 PRO 113 HB2 0.04 0.01 0.00 -0.04 2.28 2.29 1wylA12 PRO 113 HB3 0.05 0.05 0.10 -0.04 2.02 2.18 1wylA12 PRO 113 HG2 0.04 -0.02 0.02 -0.04 2.03 2.04 1wylA12 PRO 113 HG3 0.03 0.09 0.06 -0.04 2.03 2.17 1wylA12 PRO 113 HD2 0.09 0.05 0.22 -0.04 3.68 4.00 1wylA12 PRO 113 HD3 0.09 0.23 0.18 -0.04 3.65 4.11 1wylA12 SER 114 H 0.08 -0.01 -0.39 -0.55 8.46 7.60 1wylA12 SER 114 HA 0.04 0.11 0.48 -0.75 4.49 4.38 1wylA12 SER 114 HB2 0.06 0.01 0.05 -0.04 3.95 4.03 1wylA12 SER 114 HB3 0.08 -0.07 0.05 -0.04 3.93 3.95 1wylA12 SER 115 H 0.08 -0.03 -0.09 -0.55 8.46 7.87 1wylA12 SER 115 HA 0.05 -0.08 0.32 -0.75 4.49 4.02 1wylA12 SER 115 HB2 0.08 -0.10 0.14 -0.04 3.95 4.03 1wylA12 SER 115 HB3 0.06 0.12 0.04 -0.04 3.93 4.12 1wylA12 GLY 116 H 0.03 0.00 0.11 -0.55 8.43 8.02 1wylA12 GLY 116 HA2 0.03 0.19 0.24 -0.51 4.01 3.96 1wylA12 GLY 116 HA3 0.02 -0.03 0.22 -0.51 4.01 3.71