============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 13 0.840 13.284 1.535 -3.715 -99.200 -91.000 PHE 33 1.000 -3.679 0.409 1.850 -99.200 -91.000 PHE 41 1.000 4.719 -2.352 4.854 -99.200 -91.000 TRP 55 1.040 18.041 -1.236 -9.163 -99.200 -91.000 TRP6 55 1.020 16.161 -2.250 -8.187 -99.200 -91.000 TYR 70 0.840 17.667 12.490 -8.983 -99.200 -91.000 PHE 77 1.000 10.376 1.056 -7.814 -99.200 -91.000 TYR 82 0.840 6.458 3.480 -10.725 -99.200 -91.000 TYR 86 0.840 -0.792 10.672 -1.621 -99.200 -91.000 PHE 89 1.000 -1.801 4.244 -0.527 -99.200 -91.000 PHE 90 1.000 -6.995 9.497 -2.229 -99.200 -91.000 TYR 99 0.840 -5.669 -5.992 -0.520 -99.200 -91.000 PHE 101 1.000 -0.738 1.207 -7.373 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wryA12 GLY 1 HA2 0.01 -0.11 0.23 -0.51 4.01 3.63 1wryA12 GLY 1 HA3 0.01 -0.01 0.14 -0.51 4.01 3.64 1wryA12 SER 2 H 0.01 0.05 0.10 -0.55 8.46 8.08 1wryA12 SER 2 HA 0.01 0.22 0.77 -0.75 4.49 4.74 1wryA12 SER 2 HB2 0.02 0.01 0.05 -0.04 3.95 3.98 1wryA12 SER 2 HB3 0.02 -0.02 -0.02 -0.04 3.93 3.87 1wryA12 SER 3 H 0.01 0.16 0.01 -0.55 8.46 8.09 1wryA12 SER 3 HA 0.01 0.04 0.52 -0.75 4.49 4.31 1wryA12 SER 3 HB2 0.01 -0.02 -0.02 -0.04 3.95 3.87 1wryA12 SER 3 HB3 0.01 0.03 0.03 -0.04 3.93 3.95 1wryA12 GLY 4 H 0.01 0.11 -0.03 -0.55 8.43 7.97 1wryA12 GLY 4 HA2 0.01 0.20 0.82 -0.51 4.01 4.53 1wryA12 GLY 4 HA3 0.01 -0.02 0.38 -0.51 4.01 3.87 1wryA12 SER 5 H 0.01 0.20 0.16 -0.55 8.46 8.28 1wryA12 SER 5 HA 0.01 0.21 0.99 -0.75 4.49 4.94 1wryA12 SER 5 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 1wryA12 SER 5 HB3 0.01 -0.02 -0.07 -0.04 3.93 3.80 1wryA12 SER 6 H 0.01 0.10 0.13 -0.55 8.46 8.16 1wryA12 SER 6 HA 0.01 0.06 0.39 -0.75 4.49 4.20 1wryA12 SER 6 HB2 0.01 -0.03 0.15 -0.04 3.95 4.04 1wryA12 SER 6 HB3 0.01 0.03 -0.05 -0.04 3.93 3.88 1wryA12 GLY 7 H 0.02 0.26 0.22 -0.55 8.43 8.38 1wryA12 GLY 7 HA2 0.02 0.01 0.39 -0.51 4.01 3.92 1wryA12 GLY 7 HA3 0.02 0.08 0.38 -0.51 4.01 3.97 1wryA12 MET 8 H 0.03 0.14 -0.01 -0.55 8.47 8.09 1wryA12 MET 8 HA 0.04 0.08 0.55 -0.75 4.52 4.44 1wryA12 MET 8 HB2 0.04 0.10 0.04 -0.04 2.15 2.30 1wryA12 MET 8 HB3 0.03 0.15 0.07 -0.04 2.03 2.24 1wryA12 MET 8 HG2 0.03 -0.20 -0.30 -0.04 2.63 2.12 1wryA12 MET 8 HG3 0.04 -0.03 0.10 -0.04 2.56 2.63 1wryA12 MET 8 HE3 0.01 -0.04 0.00 -0.04 2.10 2.04 1wryA12 VAL 9 H 0.05 0.09 0.10 -0.55 8.24 7.94 1wryA12 VAL 9 HA 0.06 0.30 0.81 -0.75 4.13 4.55 1wryA12 VAL 9 HB 0.05 -0.05 0.13 -0.04 2.12 2.21 1wryA12 VAL 9 HG13 0.06 -0.02 -0.18 -0.04 0.97 0.78 1wryA12 VAL 9 HG23 0.02 0.02 -0.01 -0.04 0.95 0.94 1wryA12 ILE 10 H 0.11 0.46 0.31 -0.55 8.25 8.59 1wryA12 ILE 10 HA 0.11 0.21 1.11 -0.75 4.18 4.86 1wryA12 ILE 10 HB 0.18 -0.01 0.07 -0.04 1.89 2.09 1wryA12 ILE 10 HG12 0.08 0.07 -0.36 -0.04 1.49 1.24 1wryA12 ILE 10 HG13 0.09 -0.06 -0.10 -0.04 1.21 1.10 1wryA12 ILE 10 HG23 0.12 -0.03 -0.14 -0.04 0.93 0.84 1wryA12 ILE 10 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.79 1wryA12 ARG 11 H 0.17 0.57 0.36 -0.55 8.46 9.01 1wryA12 ARG 11 HA 0.12 0.03 1.02 -0.75 4.34 4.75 1wryA12 ARG 11 HB2 0.23 0.09 0.08 -0.04 1.90 2.25 1wryA12 ARG 11 HB3 0.05 -0.01 -0.11 -0.04 1.80 1.69 1wryA12 ARG 11 HG2 0.01 -0.04 -0.08 -0.04 1.67 1.51 1wryA12 ARG 11 HG3 0.07 -0.08 -0.21 -0.04 1.67 1.41 1wryA12 ARG 11 HD2 0.16 0.20 0.03 -0.04 3.22 3.57 1wryA12 ARG 11 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.16 1wryA12 VAL 12 H 0.12 0.65 0.36 -0.55 8.24 8.82 1wryA12 VAL 12 HA 0.24 0.34 1.10 -0.75 4.13 5.05 1wryA12 VAL 12 HB 0.12 0.01 0.18 -0.04 2.12 2.38 1wryA12 VAL 12 HG13 0.05 -0.03 -0.21 -0.04 0.97 0.74 1wryA12 VAL 12 HG23 0.07 0.02 -0.18 -0.04 0.95 0.82 1wryA12 TYR 13 H 0.41 0.76 0.29 -0.55 8.29 9.20 1wryA12 TYR 13 HA 0.06 0.26 0.95 -0.75 4.56 5.08 1wryA12 TYR 13 HB2 0.17 0.07 0.20 -0.04 3.06 3.46 1wryA12 TYR 13 HB3 0.07 -0.02 0.02 -0.04 2.98 3.01 1wryA12 TYR 13 HD2 0.05 0.01 -0.25 -0.04 7.15 6.93 1wryA12 TYR 13 HE2 -0.04 0.01 -0.09 -0.04 6.85 6.69 1wryA12 ILE 14 H 0.05 0.74 0.32 -0.55 8.25 8.81 1wryA12 ILE 14 HA 0.08 0.17 0.89 -0.75 4.18 4.57 1wryA12 ILE 14 HB 0.03 -0.13 0.07 -0.04 1.89 1.83 1wryA12 ILE 14 HG12 0.04 0.08 -0.07 -0.04 1.49 1.50 1wryA12 ILE 14 HG13 0.02 -0.01 -0.17 -0.04 1.21 1.02 1wryA12 ILE 14 HG23 0.04 0.01 -0.12 -0.04 0.93 0.83 1wryA12 ILE 14 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.74 1wryA12 ALA 15 H 0.03 0.24 -0.02 -0.55 8.40 8.11 1wryA12 ALA 15 HA 0.03 -0.18 0.95 -0.75 4.34 4.38 1wryA12 ALA 15 HB3 0.03 0.08 -0.02 -0.04 1.41 1.46 1wryA12 SER 16 H 0.02 0.16 -0.12 -0.55 8.46 7.97 1wryA12 SER 16 HA 0.01 0.09 0.31 -0.75 4.49 4.15 1wryA12 SER 16 HB2 0.01 0.04 0.06 -0.04 3.95 4.02 1wryA12 SER 16 HB3 0.01 -0.09 0.06 -0.04 3.93 3.87 1wryA12 SER 17 H 0.01 -0.14 -0.46 -0.55 8.46 7.32 1wryA12 SER 17 HA 0.00 0.23 0.64 -0.75 4.49 4.61 1wryA12 SER 17 HB2 0.00 -0.17 0.03 -0.04 3.95 3.77 1wryA12 SER 17 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 1wryA12 SER 18 H 0.01 0.35 -0.49 -0.55 8.46 7.79 1wryA12 SER 18 HA 0.01 0.10 0.70 -0.75 4.49 4.55 1wryA12 SER 18 HB2 0.01 0.15 0.04 -0.04 3.95 4.10 1wryA12 SER 18 HB3 0.00 -0.11 -0.01 -0.04 3.93 3.77 1wryA12 GLY 19 H 0.00 -0.05 0.16 -0.55 8.43 7.99 1wryA12 GLY 19 HA2 0.00 0.27 0.87 -0.51 4.01 4.64 1wryA12 GLY 19 HA3 0.00 0.05 0.29 -0.51 4.01 3.83 1wryA12 SER 20 H -0.00 0.05 0.17 -0.55 8.46 8.13 1wryA12 SER 20 HA -0.01 0.11 0.46 -0.75 4.49 4.30 1wryA12 SER 20 HB2 -0.01 0.01 0.23 -0.04 3.95 4.14 1wryA12 SER 20 HB3 -0.02 -0.14 0.08 -0.04 3.93 3.81 1wryA12 THR 21 H -0.01 0.23 0.29 -0.55 8.28 8.24 1wryA12 THR 21 HA -0.01 0.10 0.34 -0.75 4.39 4.06 1wryA12 THR 21 HB -0.01 -0.04 0.17 -0.04 4.32 4.40 1wryA12 THR 21 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 1wryA12 ALA 22 H -0.03 0.09 -0.21 -0.55 8.40 7.70 1wryA12 ALA 22 HA -0.05 0.07 0.32 -0.75 4.34 3.93 1wryA12 ALA 22 HB3 -0.07 0.02 0.06 -0.04 1.41 1.38 1wryA12 ILE 23 H -0.04 0.11 -0.24 -0.55 8.25 7.53 1wryA12 ILE 23 HA -0.06 0.08 0.33 -0.75 4.18 3.78 1wryA12 ILE 23 HB -0.01 0.13 0.14 -0.04 1.89 2.10 1wryA12 ILE 23 HG12 -0.04 0.12 0.05 -0.04 1.49 1.57 1wryA12 ILE 23 HG13 -0.03 -0.09 0.09 -0.04 1.21 1.14 1wryA12 ILE 23 HG23 0.00 0.00 -0.19 -0.04 0.93 0.71 1wryA12 ILE 23 HD13 0.00 -0.01 0.06 -0.04 0.88 0.89 1wryA12 LYS 24 H -0.01 0.36 -0.16 -0.55 8.42 8.05 1wryA12 LYS 24 HA 0.00 -0.07 0.28 -0.75 4.32 3.78 1wryA12 LYS 24 HB2 -0.01 0.14 0.15 -0.04 1.87 2.12 1wryA12 LYS 24 HB3 0.00 -0.00 -0.02 -0.04 1.79 1.73 1wryA12 LYS 24 HG2 0.00 -0.05 -0.04 -0.04 1.46 1.33 1wryA12 LYS 24 HG3 -0.00 0.00 -0.21 -0.04 1.46 1.21 1wryA12 LYS 24 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1wryA12 LYS 24 HD3 0.00 0.09 -0.07 -0.04 1.68 1.66 1wryA12 LYS 24 HE2 -0.00 0.01 -0.25 -0.04 2.99 2.71 1wryA12 LYS 24 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1wryA12 LYS 25 H -0.01 0.64 -0.11 -0.55 8.42 8.38 1wryA12 LYS 25 HA 0.01 -0.01 0.37 -0.75 4.32 3.94 1wryA12 LYS 25 HB2 -0.01 0.06 0.09 -0.04 1.87 1.96 1wryA12 LYS 25 HB3 -0.01 0.01 0.07 -0.04 1.79 1.81 1wryA12 LYS 25 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 1wryA12 LYS 25 HG3 0.01 -0.01 -0.00 -0.04 1.46 1.41 1wryA12 LYS 25 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 1wryA12 LYS 25 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 1wryA12 LYS 25 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1wryA12 LYS 25 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1wryA12 LYS 26 H -0.06 0.89 0.12 -0.55 8.42 8.82 1wryA12 LYS 26 HA 0.05 -0.02 0.39 -0.75 4.32 3.98 1wryA12 LYS 26 HB2 -0.13 0.07 0.22 -0.04 1.87 1.99 1wryA12 LYS 26 HB3 -0.15 -0.06 0.09 -0.04 1.79 1.63 1wryA12 LYS 26 HG2 -0.54 -0.04 0.06 -0.04 1.46 0.90 1wryA12 LYS 26 HG3 -0.26 0.07 0.03 -0.04 1.46 1.26 1wryA12 LYS 26 HD2 -0.41 0.07 0.01 -0.04 1.69 1.32 1wryA12 LYS 26 HD3 -1.60 -0.04 0.00 -0.04 1.68 0.00 1wryA12 LYS 26 HE2 -0.51 0.01 -0.02 -0.04 2.99 2.43 1wryA12 LYS 26 HE3 -0.28 -0.06 -0.06 -0.04 2.99 2.55 1wryA12 GLN 27 H -0.02 1.10 -0.01 -0.55 8.47 8.99 1wryA12 GLN 27 HA -0.02 -0.07 0.40 -0.75 4.36 3.92 1wryA12 GLN 27 HB2 0.00 0.19 0.08 -0.04 2.15 2.39 1wryA12 GLN 27 HB3 0.01 -0.11 -0.01 -0.04 2.02 1.87 1wryA12 GLN 27 HG2 0.02 -0.11 -0.02 -0.04 2.40 2.25 1wryA12 GLN 27 HG3 -0.00 0.26 -0.12 -0.04 2.39 2.48 1wryA12 GLN 27 HE21 0.01 0.18 -0.24 -0.04 6.97 6.87 1wryA12 GLN 27 HE22 0.01 -0.01 -0.26 -0.04 7.69 7.39 1wryA12 GLN 28 H 0.01 0.92 0.02 -0.55 8.47 8.87 1wryA12 GLN 28 HA 0.01 -0.08 0.46 -0.75 4.36 4.00 1wryA12 GLN 28 HB2 0.02 0.15 0.20 -0.04 2.15 2.49 1wryA12 GLN 28 HB3 0.03 -0.06 0.07 -0.04 2.02 2.01 1wryA12 GLN 28 HG2 0.03 -0.07 0.05 -0.04 2.40 2.36 1wryA12 GLN 28 HG3 0.02 0.05 0.05 -0.04 2.39 2.47 1wryA12 GLN 28 HE21 0.01 -0.01 -0.16 -0.04 6.97 6.78 1wryA12 GLN 28 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 1wryA12 ASP 29 H 0.02 0.58 -0.41 -0.55 8.40 8.05 1wryA12 ASP 29 HA 0.10 0.02 0.51 -0.75 4.63 4.51 1wryA12 ASP 29 HB2 0.12 0.04 0.07 -0.04 2.71 2.90 1wryA12 ASP 29 HB3 0.16 0.06 0.09 -0.04 2.70 2.97 1wryA12 VAL 30 H -0.13 0.47 0.00 -0.55 8.24 8.02 1wryA12 VAL 30 HA -1.00 0.09 0.57 -0.75 4.13 3.04 1wryA12 VAL 30 HB -0.24 0.07 0.15 -0.04 2.12 2.06 1wryA12 VAL 30 HG13 -0.36 -0.02 -0.12 -0.04 0.97 0.44 1wryA12 VAL 30 HG23 -0.70 0.02 -0.05 -0.04 0.95 0.17 1wryA12 LEU 31 H -0.11 0.57 -0.01 -0.55 8.37 8.28 1wryA12 LEU 31 HA -0.46 0.10 0.54 -0.75 4.35 3.77 1wryA12 LEU 31 HB2 -0.01 -0.00 0.12 -0.04 1.64 1.71 1wryA12 LEU 31 HB3 0.06 -0.00 -0.03 -0.04 1.64 1.62 1wryA12 LEU 31 HG -0.04 0.19 0.01 -0.04 1.64 1.76 1wryA12 LEU 31 HD13 0.06 -0.03 -0.11 -0.04 0.93 0.81 1wryA12 LEU 31 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 1wryA12 GLY 32 H -0.01 0.66 0.03 -0.55 8.43 8.57 1wryA12 GLY 32 HA2 0.04 -0.00 0.36 -0.51 4.01 3.90 1wryA12 GLY 32 HA3 0.05 0.17 0.36 -0.51 4.01 4.08 1wryA12 PHE 33 H 0.15 0.29 -0.62 -0.55 8.34 7.61 1wryA12 PHE 33 HA 0.04 0.04 0.41 -0.75 4.62 4.35 1wryA12 PHE 33 HB2 0.25 0.13 0.13 -0.04 3.15 3.62 1wryA12 PHE 33 HB3 0.02 0.07 0.07 -0.04 3.06 3.18 1wryA12 PHE 33 HD2 0.07 0.03 -0.11 -0.04 7.28 7.23 1wryA12 PHE 33 HE2 -0.09 -0.01 -0.09 -0.04 7.38 7.16 1wryA12 PHE 33 HZ -0.27 -0.08 -0.06 -0.04 7.32 6.87 1wryA12 LEU 34 H 0.01 0.42 -0.18 -0.55 8.37 8.08 1wryA12 LEU 34 HA -0.06 0.01 0.33 -0.75 4.35 3.88 1wryA12 LEU 34 HB2 -1.30 0.10 0.11 -0.04 1.64 0.51 1wryA12 LEU 34 HB3 -0.33 -0.06 0.04 -0.04 1.64 1.25 1wryA12 LEU 34 HG 0.10 0.11 0.09 -0.04 1.64 1.90 1wryA12 LEU 34 HD13 -0.28 -0.03 -0.05 -0.04 0.93 0.53 1wryA12 LEU 34 HD23 0.22 -0.02 -0.07 -0.04 0.89 0.98 1wryA12 GLU 35 H -0.07 0.29 -0.76 -0.55 8.60 7.52 1wryA12 GLU 35 HA 0.26 0.11 0.64 -0.75 4.29 4.54 1wryA12 GLU 35 HB2 0.06 0.09 0.15 -0.04 2.09 2.36 1wryA12 GLU 35 HB3 0.11 -0.05 -0.00 -0.04 1.99 2.01 1wryA12 GLU 35 HG2 0.47 -0.00 -0.04 -0.04 2.34 2.73 1wryA12 GLU 35 HG3 0.25 0.18 -0.12 -0.04 2.34 2.60 1wryA12 ALA 36 H -0.04 0.66 0.15 -0.55 8.40 8.63 1wryA12 ALA 36 HA -0.01 0.04 0.52 -0.75 4.34 4.13 1wryA12 ALA 36 HB3 -0.04 0.03 0.12 -0.04 1.41 1.47 1wryA12 ASN 37 H -0.20 0.54 -0.25 -0.55 8.53 8.08 1wryA12 ASN 37 HA -0.10 0.11 0.59 -0.75 4.76 4.60 1wryA12 ASN 37 HB2 -0.38 0.02 -0.01 -0.04 2.88 2.46 1wryA12 ASN 37 HB3 -0.09 -0.04 0.04 -0.04 2.79 2.65 1wryA12 ASN 37 HD21 -1.19 0.77 0.05 -0.04 7.03 6.62 1wryA12 ASN 37 HD22 -1.43 -0.10 -0.05 -0.04 7.74 6.12 1wryA12 LYS 38 H 0.01 0.24 -0.89 -0.55 8.42 7.22 1wryA12 LYS 38 HA 0.08 0.07 0.34 -0.75 4.32 4.05 1wryA12 LYS 38 HB2 0.03 0.04 -0.26 -0.04 1.87 1.64 1wryA12 LYS 38 HB3 0.04 -0.07 0.17 -0.04 1.79 1.88 1wryA12 LYS 38 HG2 0.03 0.20 -0.01 -0.04 1.46 1.63 1wryA12 LYS 38 HG3 0.02 -0.06 -0.04 -0.04 1.46 1.34 1wryA12 LYS 38 HD2 0.03 -0.03 0.04 -0.04 1.69 1.69 1wryA12 LYS 38 HD3 0.04 0.03 0.06 -0.04 1.68 1.77 1wryA12 LYS 38 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1wryA12 LYS 38 HE3 0.02 -0.03 0.01 -0.04 2.99 2.94 1wryA12 ILE 39 H 0.16 0.86 0.05 -0.55 8.25 8.77 1wryA12 ILE 39 HA 0.16 0.15 0.75 -0.75 4.18 4.48 1wryA12 ILE 39 HB 0.17 -0.01 0.13 -0.04 1.89 2.14 1wryA12 ILE 39 HG12 0.32 0.00 -0.03 -0.04 1.49 1.74 1wryA12 ILE 39 HG13 0.16 0.19 -0.28 -0.04 1.21 1.25 1wryA12 ILE 39 HG23 0.25 -0.05 -0.18 -0.04 0.93 0.91 1wryA12 ILE 39 HD13 0.08 -0.04 -0.09 -0.04 0.88 0.79 1wryA12 GLY 40 H 0.14 0.16 0.12 -0.55 8.43 8.30 1wryA12 GLY 40 HA2 0.03 0.15 0.62 -0.51 4.01 4.30 1wryA12 GLY 40 HA3 0.06 -0.00 0.43 -0.51 4.01 3.98 1wryA12 PHE 41 H 0.18 0.42 -0.03 -0.55 8.34 8.35 1wryA12 PHE 41 HA 0.04 0.06 1.05 -0.75 4.62 5.02 1wryA12 PHE 41 HB2 0.05 0.06 0.17 -0.04 3.15 3.38 1wryA12 PHE 41 HB3 0.07 -0.08 -0.06 -0.04 3.06 2.95 1wryA12 PHE 41 HD2 0.04 0.16 -0.15 -0.04 7.28 7.29 1wryA12 PHE 41 HE2 0.02 -0.02 -0.23 -0.04 7.38 7.10 1wryA12 PHE 41 HZ 0.02 -0.05 -0.12 -0.04 7.32 7.14 1wryA12 GLU 42 H 0.23 0.70 0.56 -0.55 8.60 9.54 1wryA12 GLU 42 HA -0.21 0.20 0.97 -0.75 4.29 4.49 1wryA12 GLU 42 HB2 0.01 -0.00 -0.10 -0.04 2.09 1.96 1wryA12 GLU 42 HB3 -0.03 -0.03 -0.09 -0.04 1.99 1.80 1wryA12 GLU 42 HG2 -0.09 0.11 -0.10 -0.04 2.34 2.22 1wryA12 GLU 42 HG3 -0.05 -0.01 -0.05 -0.04 2.34 2.18 1wryA12 GLU 43 H -0.06 0.21 0.15 -0.55 8.60 8.35 1wryA12 GLU 43 HA 0.10 0.18 1.03 -0.75 4.29 4.84 1wryA12 GLU 43 HB2 -0.00 0.02 0.17 -0.04 2.09 2.24 1wryA12 GLU 43 HB3 0.04 -0.06 -0.02 -0.04 1.99 1.92 1wryA12 GLU 43 HG2 0.23 -0.01 -0.06 -0.04 2.34 2.46 1wryA12 GLU 43 HG3 0.24 -0.00 -0.25 -0.04 2.34 2.29 1wryA12 LYS 44 H -0.06 0.85 0.38 -0.55 8.42 9.04 1wryA12 LYS 44 HA -0.15 0.14 0.98 -0.75 4.32 4.54 1wryA12 LYS 44 HB2 -0.79 -0.02 -0.03 -0.04 1.87 0.99 1wryA12 LYS 44 HB3 -0.59 0.00 -0.05 -0.04 1.79 1.11 1wryA12 LYS 44 HG2 -0.18 -0.02 -0.29 -0.04 1.46 0.94 1wryA12 LYS 44 HG3 -0.47 0.04 -0.24 -0.04 1.46 0.75 1wryA12 LYS 44 HD2 -0.16 0.09 -0.20 -0.04 1.69 1.38 1wryA12 LYS 44 HD3 -0.11 -0.07 -0.31 -0.04 1.68 1.16 1wryA12 LYS 44 HE2 -0.12 0.03 -0.10 -0.04 2.99 2.77 1wryA12 LYS 44 HE3 -0.24 -0.00 -0.08 -0.04 2.99 2.63 1wryA12 ASP 45 H -0.07 0.25 0.10 -0.55 8.40 8.13 1wryA12 ASP 45 HA 0.00 0.09 0.66 -0.75 4.63 4.63 1wryA12 ASP 45 HB2 -0.01 0.03 0.01 -0.04 2.71 2.70 1wryA12 ASP 45 HB3 -0.02 0.16 0.10 -0.04 2.70 2.89 1wryA12 ILE 46 H 0.05 1.13 0.44 -0.55 8.25 9.32 1wryA12 ILE 46 HA 0.08 0.18 0.50 -0.75 4.18 4.18 1wryA12 ILE 46 HB 0.10 -0.03 -0.04 -0.04 1.89 1.88 1wryA12 ILE 46 HG12 0.07 0.03 -0.24 -0.04 1.49 1.31 1wryA12 ILE 46 HG13 0.04 -0.04 -0.35 -0.04 1.21 0.82 1wryA12 ILE 46 HG23 0.28 0.03 -0.30 -0.04 0.93 0.90 1wryA12 ILE 46 HD13 0.08 0.01 -0.15 -0.04 0.88 0.79 1wryA12 ALA 47 H 0.03 -0.05 0.05 -0.55 8.40 7.88 1wryA12 ALA 47 HA 0.00 0.17 0.33 -0.75 4.34 4.09 1wryA12 ALA 47 HB3 0.01 0.01 -0.06 -0.04 1.41 1.33 1wryA12 ALA 48 H 0.00 -0.01 -0.22 -0.55 8.40 7.62 1wryA12 ALA 48 HA -0.00 0.19 0.68 -0.75 4.34 4.45 1wryA12 ALA 48 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1wryA12 ASN 49 H 0.00 0.46 -0.67 -0.55 8.53 7.78 1wryA12 ASN 49 HA 0.00 0.03 0.32 -0.75 4.76 4.36 1wryA12 ASN 49 HB2 -0.01 0.16 -0.33 -0.04 2.88 2.66 1wryA12 ASN 49 HB3 0.02 0.05 0.21 -0.04 2.79 3.03 1wryA12 ASN 49 HD21 -0.03 0.05 0.07 -0.04 7.03 7.07 1wryA12 ASN 49 HD22 -0.03 0.01 0.05 -0.04 7.74 7.73 1wryA12 GLU 50 H -0.00 0.19 0.14 -0.55 8.60 8.38 1wryA12 GLU 50 HA -0.01 0.18 0.42 -0.75 4.29 4.12 1wryA12 GLU 50 HB2 -0.01 -0.01 0.19 -0.04 2.09 2.22 1wryA12 GLU 50 HB3 -0.01 0.03 -0.01 -0.04 1.99 1.96 1wryA12 GLU 50 HG2 -0.07 0.00 0.06 -0.04 2.34 2.29 1wryA12 GLU 50 HG3 -0.04 0.08 0.13 -0.04 2.34 2.47 1wryA12 GLU 51 H 0.02 0.08 -0.28 -0.55 8.60 7.87 1wryA12 GLU 51 HA 0.05 0.05 0.35 -0.75 4.29 3.98 1wryA12 GLU 51 HB2 0.02 0.06 0.02 -0.04 2.09 2.14 1wryA12 GLU 51 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 1wryA12 GLU 51 HG2 0.02 -0.13 -0.05 -0.04 2.34 2.13 1wryA12 GLU 51 HG3 0.02 0.10 -0.06 -0.04 2.34 2.35 1wryA12 ASN 52 H 0.07 0.30 -0.15 -0.55 8.53 8.20 1wryA12 ASN 52 HA 0.29 0.00 0.33 -0.75 4.76 4.63 1wryA12 ASN 52 HB2 0.10 0.30 0.13 -0.04 2.88 3.37 1wryA12 ASN 52 HB3 0.30 -0.05 -0.21 -0.04 2.79 2.80 1wryA12 ASN 52 HD21 -0.04 0.01 -0.00 -0.04 7.03 6.96 1wryA12 ASN 52 HD22 0.06 -0.10 -0.02 -0.04 7.74 7.64 1wryA12 ARG 53 H 0.10 0.33 -0.16 -0.55 8.46 8.18 1wryA12 ARG 53 HA 0.05 0.03 0.39 -0.75 4.34 4.06 1wryA12 ARG 53 HB2 0.02 0.00 0.10 -0.04 1.90 1.98 1wryA12 ARG 53 HB3 -0.07 0.03 0.05 -0.04 1.80 1.78 1wryA12 ARG 53 HG2 -0.08 0.02 -0.04 -0.04 1.67 1.53 1wryA12 ARG 53 HG3 0.03 -0.00 -0.02 -0.04 1.67 1.64 1wryA12 ARG 53 HD2 -0.02 -0.08 -0.15 -0.04 3.22 2.93 1wryA12 ARG 53 HD3 -0.15 -0.00 -0.06 -0.04 3.22 2.96 1wryA12 LYS 54 H 0.04 0.84 0.03 -0.55 8.42 8.78 1wryA12 LYS 54 HA 0.01 0.01 0.37 -0.75 4.32 3.96 1wryA12 LYS 54 HB2 0.03 -0.04 -0.02 -0.04 1.87 1.80 1wryA12 LYS 54 HB3 0.09 0.00 0.13 -0.04 1.79 1.98 1wryA12 LYS 54 HG2 0.07 0.00 -0.05 -0.04 1.46 1.44 1wryA12 LYS 54 HG3 0.05 0.01 0.03 -0.04 1.46 1.51 1wryA12 LYS 54 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1wryA12 LYS 54 HD3 0.02 -0.06 -0.07 -0.04 1.68 1.52 1wryA12 LYS 54 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.96 1wryA12 LYS 54 HE3 0.04 0.03 -0.02 -0.04 2.99 2.99 1wryA12 TRP 55 H 0.24 0.72 0.07 -0.55 7.97 8.45 1wryA12 TRP 55 HA -0.02 0.01 0.37 -0.75 4.62 4.22 1wryA12 TRP 55 HB2 -0.01 -0.04 0.10 -0.04 3.23 3.24 1wryA12 TRP 55 HB3 -0.03 0.02 0.13 -0.04 3.23 3.32 1wryA12 TRP 55 HD1 -0.00 -0.03 0.01 -0.04 7.22 7.16 1wryA12 TRP 55 HE1 0.01 -0.00 -0.02 -0.04 10.20 10.15 1wryA12 TRP 55 HE3 -0.04 -0.00 -0.04 -0.04 7.59 7.48 1wryA12 TRP 55 HZ2 0.03 -0.01 0.01 -0.04 7.44 7.43 1wryA12 TRP 55 HZ3 0.02 0.03 -0.04 -0.04 7.13 7.10 1wryA12 TRP 55 HH2 0.05 0.02 0.08 -0.04 7.19 7.31 1wryA12 MET 56 H 0.04 0.58 -0.05 -0.55 8.47 8.49 1wryA12 MET 56 HA -0.93 -0.03 0.30 -0.75 4.52 3.10 1wryA12 MET 56 HB2 -1.59 -0.02 0.09 -0.04 2.15 0.59 1wryA12 MET 56 HB3 -0.36 0.02 0.19 -0.04 2.03 1.84 1wryA12 MET 56 HG2 -0.21 -0.03 -0.24 -0.04 2.63 2.11 1wryA12 MET 56 HG3 -1.45 -0.04 -0.07 -0.04 2.56 0.96 1wryA12 MET 56 HE3 -0.01 0.03 -0.04 -0.04 2.10 2.04 1wryA12 ARG 57 H -0.08 0.88 -0.22 -0.55 8.46 8.48 1wryA12 ARG 57 HA 0.02 -0.07 0.35 -0.75 4.34 3.88 1wryA12 ARG 57 HB2 0.04 0.18 0.26 -0.04 1.90 2.34 1wryA12 ARG 57 HB3 0.16 -0.10 -0.01 -0.04 1.80 1.80 1wryA12 ARG 57 HG2 0.28 -0.13 0.07 -0.04 1.67 1.85 1wryA12 ARG 57 HG3 0.02 0.01 0.11 -0.04 1.67 1.78 1wryA12 ARG 57 HD2 -0.13 -0.09 -0.64 -0.04 3.22 2.32 1wryA12 ARG 57 HD3 -0.06 -0.05 -0.07 -0.04 3.22 2.99 1wryA12 GLU 58 H -0.09 0.51 -0.14 -0.55 8.60 8.33 1wryA12 GLU 58 HA -0.05 -0.05 0.39 -0.75 4.29 3.82 1wryA12 GLU 58 HB2 -0.20 0.08 0.17 -0.04 2.09 2.11 1wryA12 GLU 58 HB3 -0.07 -0.11 0.04 -0.04 1.99 1.81 1wryA12 GLU 58 HG2 0.01 0.03 0.09 -0.04 2.34 2.43 1wryA12 GLU 58 HG3 0.03 -0.09 -0.01 -0.04 2.34 2.24 1wryA12 ASN 59 H -0.39 0.44 -0.07 -0.55 8.53 7.96 1wryA12 ASN 59 HA -0.21 -0.07 0.33 -0.75 4.76 4.06 1wryA12 ASN 59 HB2 -0.14 0.07 0.14 -0.04 2.88 2.90 1wryA12 ASN 59 HB3 0.06 -0.08 -0.07 -0.04 2.79 2.65 1wryA12 ASN 59 HD21 -1.06 0.22 -0.40 -0.04 7.03 5.76 1wryA12 ASN 59 HD22 -3.39 -0.18 -0.26 -0.04 7.74 3.87 1wryA12 VAL 60 H 0.05 0.74 0.00 -0.55 8.24 8.47 1wryA12 VAL 60 HA -0.42 -0.10 0.31 -0.75 4.13 3.16 1wryA12 VAL 60 HB -0.02 0.19 0.11 -0.04 2.12 2.36 1wryA12 VAL 60 HG13 -0.14 -0.03 -0.16 -0.04 0.97 0.60 1wryA12 VAL 60 HG23 0.29 0.00 -0.06 -0.04 0.95 1.14 1wryA12 PRO 61 HA -0.16 0.21 0.63 -0.51 4.44 4.61 1wryA12 PRO 61 HB2 -0.18 -0.18 0.05 -0.04 2.28 1.93 1wryA12 PRO 61 HB3 -0.17 0.10 0.16 -0.04 2.02 2.06 1wryA12 PRO 61 HG2 -0.50 -0.04 0.03 -0.04 2.03 1.47 1wryA12 PRO 61 HG3 -0.37 0.08 0.06 -0.04 2.03 1.76 1wryA12 PRO 61 HD2 -1.43 0.01 0.14 -0.04 3.68 2.36 1wryA12 PRO 61 HD3 -0.88 0.15 0.12 -0.04 3.65 3.00 1wryA12 GLU 62 H -0.10 0.18 0.21 -0.55 8.60 8.35 1wryA12 GLU 62 HA -0.08 0.16 0.40 -0.75 4.29 4.02 1wryA12 GLU 62 HB2 -0.06 0.06 0.14 -0.04 2.09 2.19 1wryA12 GLU 62 HB3 -0.06 -0.06 0.15 -0.04 1.99 1.98 1wryA12 GLU 62 HG2 -0.04 0.03 -0.34 -0.04 2.34 1.95 1wryA12 GLU 62 HG3 -0.05 0.05 0.00 -0.04 2.34 2.30 1wryA12 ASN 63 H -0.08 0.05 -0.12 -0.55 8.53 7.84 1wryA12 ASN 63 HA -0.04 0.08 0.31 -0.75 4.76 4.36 1wryA12 ASN 63 HB2 -0.06 -0.06 0.05 -0.04 2.88 2.77 1wryA12 ASN 63 HB3 -0.03 0.04 -0.07 -0.04 2.79 2.69 1wryA12 ASN 63 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 1wryA12 ASN 63 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 1wryA12 SER 64 H -0.15 0.15 -0.78 -0.55 8.46 7.14 1wryA12 SER 64 HA -0.00 0.08 0.75 -0.75 4.49 4.56 1wryA12 SER 64 HB2 -0.51 0.09 0.06 -0.04 3.95 3.55 1wryA12 SER 64 HB3 -0.22 -0.06 -0.07 -0.04 3.93 3.54 1wryA12 ARG 65 H -0.09 0.17 -0.05 -0.55 8.46 7.93 1wryA12 ARG 65 HA -0.02 -0.06 0.28 -0.75 4.34 3.79 1wryA12 ARG 65 HB2 -0.05 0.10 0.14 -0.04 1.90 2.04 1wryA12 ARG 65 HB3 -0.04 0.09 0.00 -0.04 1.80 1.81 1wryA12 ARG 65 HG2 -0.05 -0.04 -0.08 -0.04 1.67 1.46 1wryA12 ARG 65 HG3 -0.09 0.09 -0.41 -0.04 1.67 1.22 1wryA12 ARG 65 HD2 -0.06 -0.04 -0.07 -0.04 3.22 3.01 1wryA12 ARG 65 HD3 -0.06 0.07 -0.10 -0.04 3.22 3.09 1wryA12 PRO 66 HA 0.01 0.09 0.50 -0.51 4.44 4.53 1wryA12 PRO 66 HB2 0.01 -0.05 0.02 -0.04 2.28 2.21 1wryA12 PRO 66 HB3 0.02 -0.07 0.12 -0.04 2.02 2.06 1wryA12 PRO 66 HG2 0.01 0.24 -0.41 -0.04 2.03 1.83 1wryA12 PRO 66 HG3 0.04 -0.08 -0.00 -0.04 2.03 1.95 1wryA12 PRO 66 HD2 -0.01 0.26 0.02 -0.04 3.68 3.91 1wryA12 PRO 66 HD3 0.03 -0.00 0.03 -0.04 3.65 3.66 1wryA12 ALA 67 H -0.00 0.07 0.14 -0.55 8.40 8.07 1wryA12 ALA 67 HA -0.01 0.08 0.32 -0.75 4.34 3.97 1wryA12 ALA 67 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.44 1wryA12 THR 68 H -0.02 0.06 -0.72 -0.55 8.28 7.06 1wryA12 THR 68 HA -0.05 0.09 0.41 -0.75 4.39 4.08 1wryA12 THR 68 HB -0.03 0.22 -0.13 -0.04 4.32 4.34 1wryA12 THR 68 HG23 -0.02 -0.04 -0.14 -0.04 1.22 0.98 1wryA12 GLY 69 H -0.11 0.09 0.08 -0.55 8.43 7.95 1wryA12 GLY 69 HA2 -0.24 -0.04 0.34 -0.51 4.01 3.56 1wryA12 GLY 69 HA3 -0.06 0.11 0.63 -0.51 4.01 4.18 1wryA12 TYR 70 H -0.10 -0.00 0.11 -0.55 8.29 7.74 1wryA12 TYR 70 HA -0.00 0.15 0.37 -0.75 4.56 4.33 1wryA12 TYR 70 HB2 0.02 -0.08 -0.04 -0.04 3.06 2.92 1wryA12 TYR 70 HB3 0.01 0.12 0.03 -0.04 2.98 3.10 1wryA12 TYR 70 HD2 0.00 0.04 0.03 -0.04 7.15 7.19 1wryA12 TYR 70 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 1wryA12 PRO 71 HA 0.08 0.07 0.57 -0.51 4.44 4.65 1wryA12 PRO 71 HB2 0.14 0.00 -0.05 -0.04 2.28 2.33 1wryA12 PRO 71 HB3 0.07 0.09 0.01 -0.04 2.02 2.15 1wryA12 PRO 71 HG2 0.11 -0.03 0.03 -0.04 2.03 2.09 1wryA12 PRO 71 HG3 0.06 0.16 0.03 -0.04 2.03 2.24 1wryA12 PRO 71 HD2 0.19 0.02 0.16 -0.04 3.68 4.01 1wryA12 PRO 71 HD3 0.12 0.18 0.20 -0.04 3.65 4.11 1wryA12 LEU 72 H 0.07 0.13 0.20 -0.55 8.37 8.22 1wryA12 LEU 72 HA 0.07 0.07 0.50 -0.75 4.35 4.24 1wryA12 LEU 72 HB2 0.04 -0.02 0.13 -0.04 1.64 1.75 1wryA12 LEU 72 HB3 0.03 0.00 0.08 -0.04 1.64 1.72 1wryA12 LEU 72 HG 0.06 0.16 0.03 -0.04 1.64 1.85 1wryA12 LEU 72 HD13 0.02 -0.03 0.04 -0.04 0.93 0.92 1wryA12 LEU 72 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.84 1wryA12 PRO 73 HA 0.10 0.14 0.18 -0.51 4.44 4.35 1wryA12 PRO 73 HB2 0.05 -0.09 0.09 -0.04 2.28 2.29 1wryA12 PRO 73 HB3 0.10 0.37 0.27 -0.04 2.02 2.72 1wryA12 PRO 73 HG2 0.03 -0.08 0.03 -0.04 2.03 1.97 1wryA12 PRO 73 HG3 0.06 -0.00 -0.05 -0.04 2.03 1.99 1wryA12 PRO 73 HD2 0.04 0.03 0.18 -0.04 3.68 3.88 1wryA12 PRO 73 HD3 0.06 0.21 0.18 -0.04 3.65 4.06 1wryA12 PRO 74 HA 0.07 0.08 0.38 -0.51 4.44 4.46 1wryA12 PRO 74 HB2 -0.01 0.07 -0.10 -0.04 2.28 2.19 1wryA12 PRO 74 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 1wryA12 PRO 74 HG2 0.08 -0.02 0.01 -0.04 2.03 2.05 1wryA12 PRO 74 HG3 0.02 0.08 -0.42 -0.04 2.03 1.66 1wryA12 PRO 74 HD2 0.07 0.01 0.25 -0.04 3.68 3.97 1wryA12 PRO 74 HD3 -0.02 0.09 0.25 -0.04 3.65 3.92 1wryA12 GLN 75 H 0.15 0.20 0.05 -0.55 8.47 8.32 1wryA12 GLN 75 HA 0.12 0.19 1.08 -0.75 4.36 5.01 1wryA12 GLN 75 HB2 0.30 0.02 0.18 -0.04 2.15 2.61 1wryA12 GLN 75 HB3 0.36 0.09 -0.03 -0.04 2.02 2.40 1wryA12 GLN 75 HG2 0.15 -0.14 -0.66 -0.04 2.40 1.72 1wryA12 GLN 75 HG3 0.19 0.10 -0.25 -0.04 2.39 2.38 1wryA12 GLN 75 HE21 0.13 0.83 -0.19 -0.04 6.97 7.69 1wryA12 GLN 75 HE22 0.16 -0.10 -0.05 -0.04 7.69 7.66 1wryA12 ILE 76 H -0.03 0.40 0.27 -0.55 8.25 8.35 1wryA12 ILE 76 HA 0.06 0.04 0.63 -0.75 4.18 4.16 1wryA12 ILE 76 HB -0.15 0.07 0.09 -0.04 1.89 1.86 1wryA12 ILE 76 HG12 -0.02 0.05 -0.14 -0.04 1.49 1.35 1wryA12 ILE 76 HG13 -0.03 -0.11 -0.21 -0.04 1.21 0.82 1wryA12 ILE 76 HG23 -0.25 0.04 -0.18 -0.04 0.93 0.49 1wryA12 ILE 76 HD13 0.17 0.01 -0.34 -0.04 0.88 0.68 1wryA12 PHE 77 H 0.17 0.35 0.25 -0.55 8.34 8.56 1wryA12 PHE 77 HA -0.06 0.06 0.91 -0.75 4.62 4.78 1wryA12 PHE 77 HB2 0.30 0.09 0.02 -0.04 3.15 3.53 1wryA12 PHE 77 HB3 0.24 -0.07 -0.16 -0.04 3.06 3.04 1wryA12 PHE 77 HD2 0.06 0.03 -0.42 -0.04 7.28 6.90 1wryA12 PHE 77 HE2 -0.14 0.01 -0.21 -0.04 7.38 6.99 1wryA12 PHE 77 HZ -0.17 0.04 -0.04 -0.04 7.32 7.11 1wryA12 ASN 78 H 0.03 0.51 0.02 -0.55 8.53 8.55 1wryA12 ASN 78 HA 0.09 0.17 0.91 -0.75 4.76 5.17 1wryA12 ASN 78 HB2 -0.05 0.04 -0.07 -0.04 2.88 2.76 1wryA12 ASN 78 HB3 0.03 -0.11 0.11 -0.04 2.79 2.77 1wryA12 ASN 78 HD21 -0.02 0.11 -0.15 -0.04 7.03 6.92 1wryA12 ASN 78 HD22 0.02 0.01 -0.06 -0.04 7.74 7.68 1wryA12 GLU 79 H 0.16 0.21 0.15 -0.55 8.60 8.57 1wryA12 GLU 79 HA 0.15 -0.03 0.35 -0.75 4.29 4.02 1wryA12 GLU 79 HB2 0.13 0.03 0.14 -0.04 2.09 2.35 1wryA12 GLU 79 HB3 0.12 -0.01 0.06 -0.04 1.99 2.13 1wryA12 GLU 79 HG2 0.08 -0.10 0.08 -0.04 2.34 2.36 1wryA12 GLU 79 HG3 0.09 0.32 0.00 -0.04 2.34 2.71 1wryA12 SER 80 H 0.21 0.32 0.51 -0.55 8.46 8.95 1wryA12 SER 80 HA 0.55 0.18 0.81 -0.75 4.49 5.28 1wryA12 SER 80 HB2 0.31 0.01 0.09 -0.04 3.95 4.32 1wryA12 SER 80 HB3 0.53 -0.00 0.04 -0.04 3.93 4.45 1wryA12 GLN 81 H 0.21 0.92 0.23 -0.55 8.47 9.28 1wryA12 GLN 81 HA 0.12 0.22 0.97 -0.75 4.36 4.91 1wryA12 GLN 81 HB2 0.08 0.04 0.17 -0.04 2.15 2.40 1wryA12 GLN 81 HB3 0.03 0.06 0.02 -0.04 2.02 2.08 1wryA12 GLN 81 HG2 0.06 0.05 0.07 -0.04 2.40 2.55 1wryA12 GLN 81 HG3 0.06 -0.03 0.02 -0.04 2.39 2.40 1wryA12 GLN 81 HE21 0.03 -0.01 0.06 -0.04 6.97 7.00 1wryA12 GLN 81 HE22 0.02 0.01 0.06 -0.04 7.69 7.74 1wryA12 TYR 82 H 0.02 0.20 0.18 -0.55 8.29 8.14 1wryA12 TYR 82 HA -0.81 0.16 0.99 -0.75 4.56 4.15 1wryA12 TYR 82 HB2 -0.63 0.04 -0.09 -0.04 3.06 2.34 1wryA12 TYR 82 HB3 -0.25 0.01 0.07 -0.04 2.98 2.77 1wryA12 TYR 82 HD2 -0.62 0.03 -0.25 -0.04 7.15 6.27 1wryA12 TYR 82 HE2 -0.07 0.02 -0.16 -0.04 6.85 6.60 1wryA12 ARG 83 H -1.01 0.26 0.16 -0.55 8.46 7.32 1wryA12 ARG 83 HA -0.22 0.25 1.03 -0.75 4.34 4.65 1wryA12 ARG 83 HB2 -0.75 -0.14 0.01 -0.04 1.90 0.97 1wryA12 ARG 83 HB3 -1.07 0.29 0.06 -0.04 1.80 1.05 1wryA12 ARG 83 HG2 -0.34 -0.18 -0.31 -0.04 1.67 0.80 1wryA12 ARG 83 HG3 -0.42 0.02 -0.12 -0.04 1.67 1.11 1wryA12 ARG 83 HD2 -0.18 0.15 -0.34 -0.04 3.22 2.81 1wryA12 ARG 83 HD3 -0.14 -0.06 -0.26 -0.04 3.22 2.72 1wryA12 GLY 84 H -0.80 0.28 0.27 -0.55 8.43 7.62 1wryA12 GLY 84 HA2 -0.04 0.12 0.34 -0.51 4.01 3.92 1wryA12 GLY 84 HA3 0.23 0.06 0.51 -0.51 4.01 4.30 1wryA12 ASP 85 H 0.12 0.07 0.23 -0.55 8.40 8.27 1wryA12 ASP 85 HA 0.09 0.24 1.09 -0.75 4.63 5.30 1wryA12 ASP 85 HB2 0.15 0.01 0.25 -0.04 2.71 3.08 1wryA12 ASP 85 HB3 0.16 0.20 0.10 -0.04 2.70 3.11 1wryA12 TYR 86 H 0.22 0.46 0.16 -0.55 8.29 8.58 1wryA12 TYR 86 HA 0.12 0.05 0.31 -0.75 4.56 4.28 1wryA12 TYR 86 HB2 -0.00 0.04 0.13 -0.04 3.06 3.19 1wryA12 TYR 86 HB3 0.03 0.05 0.14 -0.04 2.98 3.15 1wryA12 TYR 86 HD2 0.02 0.01 -0.13 -0.04 7.15 7.00 1wryA12 TYR 86 HE2 -0.07 0.02 -0.04 -0.04 6.85 6.72 1wryA12 ASP 87 H 0.24 0.09 -0.45 -0.55 8.40 7.73 1wryA12 ASP 87 HA 0.04 0.08 0.39 -0.75 4.63 4.39 1wryA12 ASP 87 HB2 0.09 -0.05 0.10 -0.04 2.71 2.81 1wryA12 ASP 87 HB3 0.04 0.08 -0.03 -0.04 2.70 2.75 1wryA12 ALA 88 H 0.01 0.06 0.01 -0.55 8.40 7.93 1wryA12 ALA 88 HA -0.28 0.07 0.41 -0.75 4.34 3.79 1wryA12 ALA 88 HB3 -0.30 -0.02 0.09 -0.04 1.41 1.14 1wryA12 PHE 89 H 0.02 0.59 -0.34 -0.55 8.34 8.06 1wryA12 PHE 89 HA -0.23 0.05 0.23 -0.75 4.62 3.91 1wryA12 PHE 89 HB2 0.02 -0.04 -0.15 -0.04 3.15 2.94 1wryA12 PHE 89 HB3 -0.18 0.06 0.08 -0.04 3.06 2.99 1wryA12 PHE 89 HD2 -0.30 0.03 -0.07 -0.04 7.28 6.90 1wryA12 PHE 89 HE2 -0.89 -0.01 -0.11 -0.04 7.38 6.33 1wryA12 PHE 89 HZ -0.44 0.07 -0.03 -0.04 7.32 6.89 1wryA12 PHE 90 H -0.18 0.65 -0.11 -0.55 8.34 8.14 1wryA12 PHE 90 HA -0.78 0.02 0.43 -0.75 4.62 3.53 1wryA12 PHE 90 HB2 -0.67 0.06 0.16 -0.04 3.15 2.66 1wryA12 PHE 90 HB3 -0.36 0.10 0.22 -0.04 3.06 2.98 1wryA12 PHE 90 HD2 -0.24 0.02 -0.02 -0.04 7.28 7.00 1wryA12 PHE 90 HE2 -0.08 0.01 -0.02 -0.04 7.38 7.25 1wryA12 PHE 90 HZ -0.05 0.01 -0.01 -0.04 7.32 7.22 1wryA12 GLU 91 H -0.18 0.63 -0.01 -0.55 8.60 8.50 1wryA12 GLU 91 HA -0.29 0.00 0.37 -0.75 4.29 3.62 1wryA12 GLU 91 HB2 -0.11 -0.02 0.09 -0.04 2.09 2.01 1wryA12 GLU 91 HB3 -0.22 0.06 0.17 -0.04 1.99 1.95 1wryA12 GLU 91 HG2 -0.22 0.06 -0.38 -0.04 2.34 1.76 1wryA12 GLU 91 HG3 -0.16 -0.03 -0.09 -0.04 2.34 2.03 1wryA12 ALA 92 H -0.49 0.78 -0.18 -0.55 8.40 7.97 1wryA12 ALA 92 HA -0.24 0.09 0.21 -0.75 4.34 3.64 1wryA12 ALA 92 HB3 -0.45 0.08 -0.07 -0.04 1.41 0.93 1wryA12 ARG 93 H -0.53 0.30 -0.82 -0.55 8.46 6.86 1wryA12 ARG 93 HA -0.32 -0.11 0.59 -0.75 4.34 3.74 1wryA12 ARG 93 HB2 -0.93 0.18 0.17 -0.04 1.90 1.28 1wryA12 ARG 93 HB3 -0.69 0.10 0.25 -0.04 1.80 1.41 1wryA12 ARG 93 HG2 -0.24 -0.02 -0.07 -0.04 1.67 1.29 1wryA12 ARG 93 HG3 -0.31 -0.07 0.03 -0.04 1.67 1.28 1wryA12 ARG 93 HD2 -0.09 -0.03 -0.02 -0.04 3.22 3.04 1wryA12 ARG 93 HD3 -0.59 -0.00 -0.01 -0.04 3.22 2.57 1wryA12 GLU 94 H -0.60 0.77 0.21 -0.55 8.60 8.43 1wryA12 GLU 94 HA -0.32 -0.00 0.40 -0.75 4.29 3.62 1wryA12 GLU 94 HB2 -0.35 0.07 0.08 -0.04 2.09 1.85 1wryA12 GLU 94 HB3 -0.30 -0.04 0.07 -0.04 1.99 1.68 1wryA12 GLU 94 HG2 -1.23 0.17 -0.05 -0.04 2.34 1.19 1wryA12 GLU 94 HG3 -0.87 -0.06 -0.00 -0.04 2.34 1.37 1wryA12 ASN 95 H -0.24 0.54 -0.41 -0.55 8.53 7.86 1wryA12 ASN 95 HA -0.11 0.10 0.51 -0.75 4.76 4.51 1wryA12 ASN 95 HB2 -0.14 -0.00 -0.06 -0.04 2.88 2.63 1wryA12 ASN 95 HB3 -0.08 0.06 0.06 -0.04 2.79 2.78 1wryA12 ASN 95 HD21 -0.08 -0.13 -0.09 -0.04 7.03 6.68 1wryA12 ASN 95 HD22 -0.08 0.05 -0.06 -0.04 7.74 7.62 1wryA12 ASN 96 H -0.15 0.56 -0.81 -0.55 8.53 7.58 1wryA12 ASN 96 HA -0.07 -0.03 0.42 -0.75 4.76 4.33 1wryA12 ASN 96 HB2 -0.04 0.09 -0.33 -0.04 2.88 2.56 1wryA12 ASN 96 HB3 -0.00 -0.11 0.18 -0.04 2.79 2.82 1wryA12 ASN 96 HD21 -0.05 0.10 -0.07 -0.04 7.03 6.96 1wryA12 ASN 96 HD22 -0.04 -0.08 0.02 -0.04 7.74 7.60 1wryA12 ALA 97 H -0.09 0.87 0.15 -0.55 8.40 8.79 1wryA12 ALA 97 HA 0.05 0.08 0.60 -0.75 4.34 4.32 1wryA12 ALA 97 HB3 -0.01 0.05 -0.01 -0.04 1.41 1.40 1wryA12 VAL 98 H -0.06 0.14 0.07 -0.55 8.24 7.84 1wryA12 VAL 98 HA 0.10 0.09 0.26 -0.75 4.13 3.82 1wryA12 VAL 98 HB -0.10 -0.02 0.08 -0.04 2.12 2.04 1wryA12 VAL 98 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.69 1wryA12 VAL 98 HG23 -0.42 -0.01 -0.29 -0.04 0.95 0.19 1wryA12 TYR 99 H -0.07 0.13 -0.15 -0.55 8.29 7.66 1wryA12 TYR 99 HA 0.11 0.05 0.18 -0.75 4.56 4.14 1wryA12 TYR 99 HB2 0.06 -0.03 -0.14 -0.04 3.06 2.91 1wryA12 TYR 99 HB3 0.05 0.10 -0.51 -0.04 2.98 2.58 1wryA12 TYR 99 HD2 0.07 -0.05 -0.07 -0.04 7.15 7.06 1wryA12 TYR 99 HE2 0.03 -0.00 -0.00 -0.04 6.85 6.83 1wryA12 ALA 100 H 0.18 0.09 -0.58 -0.55 8.40 7.54 1wryA12 ALA 100 HA 0.10 0.13 0.42 -0.75 4.34 4.23 1wryA12 ALA 100 HB3 0.09 0.04 0.06 -0.04 1.41 1.56 1wryA12 PHE 101 H 0.21 0.48 -0.10 -0.55 8.34 8.38 1wryA12 PHE 101 HA -0.01 0.06 0.46 -0.75 4.62 4.37 1wryA12 PHE 101 HB2 -0.04 -0.02 0.06 -0.04 3.15 3.11 1wryA12 PHE 101 HB3 -0.04 0.05 0.19 -0.04 3.06 3.22 1wryA12 PHE 101 HD2 -0.04 0.03 -0.08 -0.04 7.28 7.14 1wryA12 PHE 101 HE2 -0.03 0.12 -0.36 -0.04 7.38 7.07 1wryA12 PHE 101 HZ -0.10 -0.18 -0.37 -0.04 7.32 6.63 1wryA12 LEU 102 H 0.05 0.29 -0.65 -0.55 8.37 7.52 1wryA12 LEU 102 HA -0.32 0.12 0.75 -0.75 4.35 4.14 1wryA12 LEU 102 HB2 0.09 -0.01 -0.08 -0.04 1.64 1.61 1wryA12 LEU 102 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.55 1wryA12 LEU 102 HG 0.03 0.09 -0.38 -0.04 1.64 1.34 1wryA12 LEU 102 HD13 0.17 -0.03 -0.22 -0.04 0.93 0.81 1wryA12 LEU 102 HD23 -0.23 0.00 -0.18 -0.04 0.89 0.44 1wryA12 GLY 103 H 0.01 0.30 -0.35 -0.55 8.43 7.85 1wryA12 GLY 103 HA2 0.03 0.05 0.34 -0.51 4.01 3.92 1wryA12 GLY 103 HA3 0.01 -0.03 0.37 -0.51 4.01 3.85 1wryA12 LEU 104 H 0.11 0.49 -0.25 -0.55 8.37 8.18 1wryA12 LEU 104 HA 0.06 0.15 0.63 -0.75 4.35 4.45 1wryA12 LEU 104 HB2 0.32 -0.08 -0.03 -0.04 1.64 1.81 1wryA12 LEU 104 HB3 0.14 -0.08 0.13 -0.04 1.64 1.79 1wryA12 LEU 104 HG 0.13 -0.03 -0.24 -0.04 1.64 1.46 1wryA12 LEU 104 HD13 0.22 -0.03 -0.07 -0.04 0.93 1.01 1wryA12 LEU 104 HD23 0.08 0.08 -0.16 -0.04 0.89 0.85 1wryA12 THR 105 H -0.02 0.14 0.12 -0.55 8.28 7.97 1wryA12 THR 105 HA -0.05 0.19 0.84 -0.75 4.39 4.62 1wryA12 THR 105 HB -0.07 -0.03 0.03 -0.04 4.32 4.21 1wryA12 THR 105 HG23 -0.06 -0.02 -0.02 -0.04 1.22 1.07 1wryA12 ALA 106 H -0.12 0.19 0.07 -0.55 8.40 8.00 1wryA12 ALA 106 HA -0.75 0.18 0.81 -0.75 4.34 3.84 1wryA12 ALA 106 HB3 -0.04 0.00 -0.10 -0.04 1.41 1.23 1wryA12 PRO 107 HA -0.08 0.18 0.51 -0.51 4.44 4.54 1wryA12 PRO 107 HB2 -0.03 0.04 -0.09 -0.04 2.28 2.16 1wryA12 PRO 107 HB3 -0.06 0.08 0.06 -0.04 2.02 2.05 1wryA12 PRO 107 HG2 -0.00 -0.07 0.04 -0.04 2.03 1.95 1wryA12 PRO 107 HG3 -0.05 0.12 0.06 -0.04 2.03 2.12 1wryA12 PRO 107 HD2 -0.09 -0.03 0.16 -0.04 3.68 3.68 1wryA12 PRO 107 HD3 -0.50 0.23 0.22 -0.04 3.65 3.55 1wryA12 PRO 108 HA -0.02 0.08 0.55 -0.51 4.44 4.54 1wryA12 PRO 108 HB2 -0.01 0.03 0.06 -0.04 2.28 2.32 1wryA12 PRO 108 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 1wryA12 PRO 108 HG2 -0.02 0.02 0.13 -0.04 2.03 2.13 1wryA12 PRO 108 HG3 -0.02 0.05 0.10 -0.04 2.03 2.12 1wryA12 PRO 108 HD2 -0.03 0.08 0.18 -0.04 3.68 3.87 1wryA12 PRO 108 HD3 -0.04 0.18 0.22 -0.04 3.65 3.97 1wryA12 GLY 109 H -0.01 0.22 0.18 -0.55 8.43 8.28 1wryA12 GLY 109 HA2 -0.00 0.02 0.31 -0.51 4.01 3.82 1wryA12 GLY 109 HA3 -0.00 0.20 0.81 -0.51 4.01 4.50 1wryA12 SER 110 H -0.00 0.32 -0.22 -0.55 8.46 8.01 1wryA12 SER 110 HA 0.02 0.14 0.49 -0.75 4.49 4.39 1wryA12 SER 110 HB2 0.01 0.23 0.08 -0.04 3.95 4.23 1wryA12 SER 110 HB3 0.07 -0.12 0.03 -0.04 3.93 3.88 1wryA12 LYS 111 H 0.03 0.18 0.18 -0.55 8.42 8.26 1wryA12 LYS 111 HA 0.01 0.07 0.42 -0.75 4.32 4.07 1wryA12 LYS 111 HB2 0.02 -0.04 0.22 -0.04 1.87 2.03 1wryA12 LYS 111 HB3 0.02 0.15 0.09 -0.04 1.79 2.00 1wryA12 LYS 111 HG2 -0.01 0.08 0.02 -0.04 1.46 1.51 1wryA12 LYS 111 HG3 0.00 0.00 0.06 -0.04 1.46 1.48 1wryA12 LYS 111 HD2 0.01 -0.03 0.07 -0.04 1.69 1.69 1wryA12 LYS 111 HD3 0.00 -0.00 0.06 -0.04 1.68 1.70 1wryA12 LYS 111 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1wryA12 LYS 111 HE3 -0.00 0.01 0.00 -0.04 2.99 2.95 1wryA12 GLU 112 H 0.08 0.00 -0.07 -0.55 8.60 8.06 1wryA12 GLU 112 HA 0.05 0.42 0.41 -0.75 4.29 4.42 1wryA12 GLU 112 HB2 0.19 -0.14 0.03 -0.04 2.09 2.13 1wryA12 GLU 112 HB3 0.11 -0.01 -0.09 -0.04 1.99 1.96 1wryA12 GLU 112 HG2 0.10 0.38 -0.09 -0.04 2.34 2.69 1wryA12 GLU 112 HG3 0.31 -0.23 -0.10 -0.04 2.34 2.28 1wryA12 ALA 113 H 0.03 0.24 -1.02 -0.55 8.40 7.10 1wryA12 ALA 113 HA 0.01 0.09 0.62 -0.75 4.34 4.31 1wryA12 ALA 113 HB3 -0.00 0.02 0.06 -0.04 1.41 1.44 1wryA12 GLU 114 H 0.01 0.49 0.14 -0.55 8.60 8.70 1wryA12 GLU 114 HA 0.00 -0.02 0.41 -0.75 4.29 3.93 1wryA12 GLU 114 HB2 0.00 -0.07 0.06 -0.04 2.09 2.04 1wryA12 GLU 114 HB3 0.00 0.02 -0.03 -0.04 1.99 1.95 1wryA12 GLU 114 HG2 0.00 -0.11 -0.00 -0.04 2.34 2.19 1wryA12 GLU 114 HG3 0.01 0.19 0.20 -0.04 2.34 2.69 1wryA12 VAL 115 H 0.01 1.30 0.00 -0.55 8.24 9.01 1wryA12 VAL 115 HA 0.00 0.04 0.87 -0.75 4.13 4.29 1wryA12 VAL 115 HB -0.00 -0.08 -0.15 -0.04 2.12 1.86 1wryA12 VAL 115 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 1wryA12 VAL 115 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 1wryA12 SER 116 H 0.00 -0.04 0.05 -0.55 8.46 7.93 1wryA12 SER 116 HA 0.02 0.34 0.99 -0.75 4.49 5.08 1wryA12 SER 116 HB2 0.01 0.00 0.03 -0.04 3.95 3.94 1wryA12 SER 116 HB3 0.01 -0.08 0.02 -0.04 3.93 3.83 1wryA12 GLY 117 H 0.00 -0.01 0.11 -0.55 8.43 7.99 1wryA12 GLY 117 HA2 0.00 0.00 0.37 -0.51 4.01 3.87 1wryA12 GLY 117 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.80 1wryA12 PRO 118 HA -0.02 0.18 0.54 -0.51 4.44 4.63 1wryA12 PRO 118 HB2 -0.02 0.04 0.01 -0.04 2.28 2.27 1wryA12 PRO 118 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1wryA12 PRO 118 HG2 0.00 -0.07 0.10 -0.04 2.03 2.02 1wryA12 PRO 118 HG3 0.01 0.03 0.09 -0.04 2.03 2.13 1wryA12 PRO 118 HD2 0.00 -0.09 0.21 -0.04 3.68 3.76 1wryA12 PRO 118 HD3 0.01 0.18 0.05 -0.04 3.65 3.85 1wryA12 SER 119 H -0.01 0.00 0.00 -0.55 8.46 7.91 1wryA12 SER 119 HA -0.01 -0.05 0.29 -0.75 4.49 3.97 1wryA12 SER 119 HB2 -0.01 -0.09 0.14 -0.04 3.95 3.95 1wryA12 SER 119 HB3 -0.01 -0.07 -0.07 -0.04 3.93 3.74 1wryA12 SER 120 H -0.01 0.07 0.16 -0.55 8.46 8.13 1wryA12 SER 120 HA -0.03 0.25 0.91 -0.75 4.49 4.88 1wryA12 SER 120 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.86 1wryA12 SER 120 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.84 1wryA12 GLY 121 H -0.03 0.27 0.04 -0.55 8.43 8.16 1wryA12 GLY 121 HA2 -0.02 0.03 0.15 -0.51 4.01 3.66 1wryA12 GLY 121 HA3 -0.03 0.21 0.36 -0.51 4.01 4.04