============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 14 0.840 5.302 -8.426 11.725 -99.200 -91.000 TRP 25 1.040 7.660 -5.002 -4.995 -99.200 -91.000 TRP6 25 1.020 5.780 -4.196 -3.820 -99.200 -91.000 PHE 38 1.000 8.170 -1.932 6.463 -99.200 -91.000 TRP 70 1.040 -2.098 18.831 10.002 -99.200 -91.000 TRP6 70 1.020 -1.958 19.809 12.145 -99.200 -91.000 HIS 71 0.900 0.210 19.057 5.932 -99.200 -91.000 PHE 79 1.000 -0.292 2.110 -0.195 -99.200 -91.000 TYR 86 0.840 -2.405 -2.332 -8.636 -99.200 -91.000 PHE 94 1.000 -1.962 0.554 5.143 -99.200 -91.000 PHE 100 1.000 0.470 9.863 13.066 -99.200 -91.000 TYR 134 0.840 9.637 5.846 -30.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wynA12 GLY 1 HA2 0.00 -0.03 0.19 -0.51 4.01 3.66 1wynA12 GLY 1 HA3 -0.00 -0.05 0.18 -0.51 4.01 3.63 1wynA12 SER 2 H -0.00 0.19 0.00 -0.55 8.46 8.11 1wynA12 SER 2 HA 0.00 0.06 0.74 -0.75 4.49 4.54 1wynA12 SER 2 HB2 0.00 0.11 0.02 -0.04 3.95 4.04 1wynA12 SER 2 HB3 0.00 0.03 -0.18 -0.04 3.93 3.74 1wynA12 SER 3 H 0.00 0.12 0.10 -0.55 8.46 8.13 1wynA12 SER 3 HA -0.00 0.11 0.53 -0.75 4.49 4.37 1wynA12 SER 3 HB2 0.00 -0.07 0.17 -0.04 3.95 4.01 1wynA12 SER 3 HB3 -0.00 0.02 0.03 -0.04 3.93 3.93 1wynA12 GLY 4 H 0.00 0.02 0.08 -0.55 8.43 7.99 1wynA12 GLY 4 HA2 0.00 0.25 0.90 -0.51 4.01 4.65 1wynA12 GLY 4 HA3 0.00 -0.01 0.29 -0.51 4.01 3.77 1wynA12 SER 5 H 0.00 0.26 0.18 -0.55 8.46 8.36 1wynA12 SER 5 HA 0.00 0.04 0.43 -0.75 4.49 4.21 1wynA12 SER 5 HB2 0.00 -0.00 0.07 -0.04 3.95 3.98 1wynA12 SER 5 HB3 0.00 0.22 -0.10 -0.04 3.93 4.00 1wynA12 SER 6 H 0.00 0.26 0.19 -0.55 8.46 8.37 1wynA12 SER 6 HA 0.00 0.15 0.66 -0.75 4.49 4.55 1wynA12 SER 6 HB2 0.00 -0.02 -0.09 -0.04 3.95 3.80 1wynA12 SER 6 HB3 0.00 -0.01 0.05 -0.04 3.93 3.93 1wynA12 GLY 7 H 0.00 0.18 0.07 -0.55 8.43 8.14 1wynA12 GLY 7 HA2 0.00 0.06 0.36 -0.51 4.01 3.92 1wynA12 GLY 7 HA3 0.00 0.10 0.41 -0.51 4.01 4.01 1wynA12 ASN 8 H 0.00 0.09 0.09 -0.55 8.53 8.16 1wynA12 ASN 8 HA 0.00 0.03 0.40 -0.75 4.76 4.43 1wynA12 ASN 8 HB2 0.00 -0.04 0.17 -0.04 2.88 2.98 1wynA12 ASN 8 HB3 0.00 0.04 -0.01 -0.04 2.79 2.78 1wynA12 ASN 8 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 1wynA12 ASN 8 HD22 -0.00 0.02 0.00 -0.04 7.74 7.73 1wynA12 ARG 9 H 0.00 0.19 0.24 -0.55 8.46 8.34 1wynA12 ARG 9 HA 0.01 0.01 0.49 -0.75 4.34 4.09 1wynA12 ARG 9 HB2 0.01 0.14 -0.42 -0.04 1.90 1.59 1wynA12 ARG 9 HB3 0.01 -0.03 -0.05 -0.04 1.80 1.69 1wynA12 ARG 9 HG2 0.01 -0.03 0.13 -0.04 1.67 1.74 1wynA12 ARG 9 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.60 1wynA12 ARG 9 HD2 0.01 -0.04 -0.16 -0.04 3.22 2.99 1wynA12 ARG 9 HD3 0.01 0.07 -0.23 -0.04 3.22 3.02 1wynA12 LEU 10 H 0.01 0.20 0.15 -0.55 8.37 8.19 1wynA12 LEU 10 HA 0.01 0.17 0.95 -0.75 4.35 4.73 1wynA12 LEU 10 HB2 0.01 -0.00 0.00 -0.04 1.64 1.61 1wynA12 LEU 10 HB3 0.01 0.06 0.05 -0.04 1.64 1.72 1wynA12 LEU 10 HG 0.00 -0.12 -0.40 -0.04 1.64 1.08 1wynA12 LEU 10 HD13 0.00 0.01 -0.06 -0.04 0.93 0.84 1wynA12 LEU 10 HD23 0.00 0.04 0.01 -0.04 0.89 0.90 1wynA12 LEU 11 H 0.01 0.13 0.14 -0.55 8.37 8.10 1wynA12 LEU 11 HA 0.02 0.16 0.75 -0.75 4.35 4.53 1wynA12 LEU 11 HB2 0.02 -0.01 0.05 -0.04 1.64 1.66 1wynA12 LEU 11 HB3 0.02 0.04 0.04 -0.04 1.64 1.70 1wynA12 LEU 11 HG 0.02 0.03 -0.07 -0.04 1.64 1.58 1wynA12 LEU 11 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1wynA12 LEU 11 HD23 0.02 0.00 0.00 -0.04 0.89 0.87 1wynA12 SER 12 H 0.03 0.11 0.14 -0.55 8.46 8.20 1wynA12 SER 12 HA 0.03 0.09 0.52 -0.75 4.49 4.39 1wynA12 SER 12 HB2 0.06 -0.01 -0.15 -0.04 3.95 3.82 1wynA12 SER 12 HB3 0.05 0.08 0.09 -0.04 3.93 4.11 1wynA12 LYS 13 H 0.03 0.20 0.25 -0.55 8.42 8.36 1wynA12 LYS 13 HA 0.07 0.17 0.89 -0.75 4.32 4.70 1wynA12 LYS 13 HB2 0.02 0.04 0.04 -0.04 1.87 1.93 1wynA12 LYS 13 HB3 0.03 0.05 0.08 -0.04 1.79 1.92 1wynA12 LYS 13 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 1wynA12 LYS 13 HG3 0.03 0.04 -0.39 -0.04 1.46 1.10 1wynA12 LYS 13 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.62 1wynA12 LYS 13 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1wynA12 LYS 13 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1wynA12 LYS 13 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 1wynA12 TYR 14 H 0.13 0.20 0.20 -0.55 8.29 8.26 1wynA12 TYR 14 HA -0.00 0.20 0.97 -0.75 4.56 4.96 1wynA12 TYR 14 HB2 0.00 -0.01 -0.04 -0.04 3.06 2.98 1wynA12 TYR 14 HB3 -0.00 0.04 -0.02 -0.04 2.98 2.96 1wynA12 TYR 14 HD2 -0.00 -0.02 -0.11 -0.04 7.15 6.98 1wynA12 TYR 14 HE2 0.00 0.11 -0.10 -0.04 6.85 6.82 1wynA12 ASP 15 H -0.58 0.17 0.09 -0.55 8.40 7.53 1wynA12 ASP 15 HA 0.04 0.22 0.60 -0.75 4.63 4.73 1wynA12 ASP 15 HB2 -0.07 0.19 -0.35 -0.04 2.71 2.44 1wynA12 ASP 15 HB3 -0.11 -0.22 0.14 -0.04 2.70 2.46 1wynA12 PRO 16 HA 0.03 0.08 0.45 -0.51 4.44 4.49 1wynA12 PRO 16 HB2 0.02 0.09 0.06 -0.04 2.28 2.41 1wynA12 PRO 16 HB3 0.08 0.04 0.12 -0.04 2.02 2.22 1wynA12 PRO 16 HG2 0.02 0.07 0.03 -0.04 2.03 2.11 1wynA12 PRO 16 HG3 0.04 0.10 0.07 -0.04 2.03 2.20 1wynA12 PRO 16 HD2 0.04 0.15 0.23 -0.04 3.68 4.06 1wynA12 PRO 16 HD3 0.13 0.16 0.11 -0.04 3.65 4.01 1wynA12 GLN 17 H -0.04 -0.01 -0.47 -0.55 8.47 7.40 1wynA12 GLN 17 HA -0.03 0.24 0.78 -0.75 4.36 4.60 1wynA12 GLN 17 HB2 -0.02 0.08 0.03 -0.04 2.15 2.20 1wynA12 GLN 17 HB3 -0.02 0.02 0.01 -0.04 2.02 1.99 1wynA12 GLN 17 HG2 -0.03 -0.12 0.04 -0.04 2.40 2.25 1wynA12 GLN 17 HG3 -0.04 0.07 -0.24 -0.04 2.39 2.14 1wynA12 GLN 17 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.88 1wynA12 GLN 17 HE22 -0.01 0.05 -0.01 -0.04 7.69 7.68 1wynA12 LYS 18 H -0.08 0.01 -0.07 -0.55 8.42 7.72 1wynA12 LYS 18 HA -0.07 0.16 0.46 -0.75 4.32 4.12 1wynA12 LYS 18 HB2 -0.14 -0.01 0.12 -0.04 1.87 1.80 1wynA12 LYS 18 HB3 -0.10 0.06 -0.02 -0.04 1.79 1.69 1wynA12 LYS 18 HG2 -0.06 -0.08 0.01 -0.04 1.46 1.28 1wynA12 LYS 18 HG3 -0.07 0.05 -0.01 -0.04 1.46 1.39 1wynA12 LYS 18 HD2 -0.07 0.02 -0.01 -0.04 1.69 1.59 1wynA12 LYS 18 HD3 -0.05 0.02 -0.02 -0.04 1.68 1.58 1wynA12 LYS 18 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1wynA12 LYS 18 HE3 -0.05 0.02 -0.03 -0.04 2.99 2.89 1wynA12 GLU 19 H -0.19 0.41 -0.03 -0.55 8.60 8.25 1wynA12 GLU 19 HA -0.28 0.03 0.33 -0.75 4.29 3.62 1wynA12 GLU 19 HB2 -0.35 0.03 0.12 -0.04 2.09 1.86 1wynA12 GLU 19 HB3 -0.20 0.05 0.02 -0.04 1.99 1.82 1wynA12 GLU 19 HG2 -0.59 -0.02 -0.26 -0.04 2.34 1.42 1wynA12 GLU 19 HG3 -0.71 -0.02 0.01 -0.04 2.34 1.57 1wynA12 ALA 20 H -0.12 0.18 -0.55 -0.55 8.40 7.36 1wynA12 ALA 20 HA -0.09 -0.01 0.34 -0.75 4.34 3.82 1wynA12 ALA 20 HB3 -0.04 0.05 0.03 -0.04 1.41 1.41 1wynA12 GLU 21 H -0.05 0.33 -0.24 -0.55 8.60 8.09 1wynA12 GLU 21 HA 0.02 0.04 0.35 -0.75 4.29 3.95 1wynA12 GLU 21 HB2 -0.04 0.10 0.14 -0.04 2.09 2.25 1wynA12 GLU 21 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.96 1wynA12 GLU 21 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.31 1wynA12 GLU 21 HG3 -0.04 0.07 0.19 -0.04 2.34 2.52 1wynA12 LEU 22 H -0.02 0.39 -0.31 -0.55 8.37 7.89 1wynA12 LEU 22 HA 0.36 0.09 0.41 -0.75 4.35 4.46 1wynA12 LEU 22 HB2 -0.02 0.11 0.22 -0.04 1.64 1.91 1wynA12 LEU 22 HB3 0.27 -0.03 -0.01 -0.04 1.64 1.83 1wynA12 LEU 22 HG -0.02 0.06 -0.07 -0.04 1.64 1.56 1wynA12 LEU 22 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1wynA12 LEU 22 HD23 0.11 -0.02 -0.22 -0.04 0.89 0.72 1wynA12 ARG 23 H -0.01 0.43 0.08 -0.55 8.46 8.41 1wynA12 ARG 23 HA 0.15 -0.04 0.37 -0.75 4.34 4.06 1wynA12 ARG 23 HB2 0.09 -0.02 0.04 -0.04 1.90 1.97 1wynA12 ARG 23 HB3 0.10 -0.04 0.10 -0.04 1.80 1.92 1wynA12 ARG 23 HG2 -0.10 0.05 0.11 -0.04 1.67 1.69 1wynA12 ARG 23 HG3 0.01 0.18 0.06 -0.04 1.67 1.87 1wynA12 ARG 23 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.10 1wynA12 ARG 23 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.08 1wynA12 THR 24 H 0.06 0.52 -0.48 -0.55 8.28 7.84 1wynA12 THR 24 HA 0.04 0.01 0.43 -0.75 4.39 4.12 1wynA12 THR 24 HB 0.08 0.11 0.05 -0.04 4.32 4.51 1wynA12 THR 24 HG23 0.05 -0.02 -0.02 -0.04 1.22 1.19 1wynA12 TRP 25 H 0.26 0.41 -0.21 -0.55 7.97 7.89 1wynA12 TRP 25 HA -0.00 0.10 0.61 -0.75 4.62 4.57 1wynA12 TRP 25 HB2 -0.00 -0.02 0.11 -0.04 3.23 3.27 1wynA12 TRP 25 HB3 0.00 0.08 0.27 -0.04 3.23 3.54 1wynA12 TRP 25 HD1 0.01 0.02 0.04 -0.04 7.22 7.25 1wynA12 TRP 25 HE1 0.01 0.06 -0.07 -0.04 10.20 10.17 1wynA12 TRP 25 HE3 0.02 -0.02 -0.02 -0.04 7.59 7.52 1wynA12 TRP 25 HZ2 0.01 0.07 -0.07 -0.04 7.44 7.41 1wynA12 TRP 25 HZ3 0.04 -0.07 -0.05 -0.04 7.13 7.00 1wynA12 TRP 25 HH2 0.02 0.01 -0.13 -0.04 7.19 7.05 1wynA12 ILE 26 H -0.01 0.59 -0.04 -0.55 8.25 8.24 1wynA12 ILE 26 HA -0.83 0.14 0.61 -0.75 4.18 3.34 1wynA12 ILE 26 HB -0.11 -0.03 0.06 -0.04 1.89 1.77 1wynA12 ILE 26 HG12 -0.76 0.04 -0.08 -0.04 1.49 0.65 1wynA12 ILE 26 HG13 -0.00 0.21 -0.06 -0.04 1.21 1.31 1wynA12 ILE 26 HG23 -0.29 -0.03 -0.13 -0.04 0.93 0.43 1wynA12 ILE 26 HD13 0.11 -0.04 -0.14 -0.04 0.88 0.77 1wynA12 GLU 27 H -0.07 0.63 0.11 -0.55 8.60 8.73 1wynA12 GLU 27 HA -0.08 -0.01 0.31 -0.75 4.29 3.75 1wynA12 GLU 27 HB2 -0.02 0.08 0.13 -0.04 2.09 2.25 1wynA12 GLU 27 HB3 -0.03 0.03 0.03 -0.04 1.99 1.98 1wynA12 GLU 27 HG2 0.00 -0.08 0.18 -0.04 2.34 2.40 1wynA12 GLU 27 HG3 0.01 -0.07 0.01 -0.04 2.34 2.24 1wynA12 GLY 28 H -0.10 0.13 -0.83 -0.55 8.43 7.09 1wynA12 GLY 28 HA2 -0.05 0.09 0.53 -0.51 4.01 4.07 1wynA12 GLY 28 HA3 -0.04 0.07 0.19 -0.51 4.01 3.72 1wynA12 LEU 29 H -0.26 0.16 -0.17 -0.55 8.37 7.56 1wynA12 LEU 29 HA -0.13 0.06 0.42 -0.75 4.35 3.94 1wynA12 LEU 29 HB2 -0.56 -0.05 0.35 -0.04 1.64 1.34 1wynA12 LEU 29 HB3 -0.32 -0.01 0.01 -0.04 1.64 1.28 1wynA12 LEU 29 HG -0.32 0.04 0.10 -0.04 1.64 1.42 1wynA12 LEU 29 HD13 -1.42 -0.01 -0.04 -0.04 0.93 -0.59 1wynA12 LEU 29 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.79 1wynA12 THR 30 H -0.22 0.36 -0.01 -0.55 8.28 7.86 1wynA12 THR 30 HA -0.11 0.17 0.46 -0.75 4.39 4.15 1wynA12 THR 30 HB -0.11 -0.00 -0.05 -0.04 4.32 4.12 1wynA12 THR 30 HG23 -0.21 -0.00 -0.21 -0.04 1.22 0.76 1wynA12 GLY 31 H -0.11 0.16 -0.43 -0.55 8.43 7.50 1wynA12 GLY 31 HA2 -0.06 0.20 0.37 -0.51 4.01 4.02 1wynA12 GLY 31 HA3 -0.05 0.08 0.50 -0.51 4.01 4.03 1wynA12 LEU 32 H -0.08 -0.08 -0.24 -0.55 8.37 7.42 1wynA12 LEU 32 HA -0.04 0.23 0.72 -0.75 4.35 4.50 1wynA12 LEU 32 HB2 -0.08 -0.10 -0.10 -0.04 1.64 1.32 1wynA12 LEU 32 HB3 -0.05 -0.08 0.09 -0.04 1.64 1.55 1wynA12 LEU 32 HG -0.07 0.14 -0.33 -0.04 1.64 1.34 1wynA12 LEU 32 HD13 -0.08 -0.03 -0.08 -0.04 0.93 0.70 1wynA12 LEU 32 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.76 1wynA12 SER 33 H -0.04 0.19 0.12 -0.55 8.46 8.19 1wynA12 SER 33 HA -0.02 0.18 0.96 -0.75 4.49 4.86 1wynA12 SER 33 HB2 -0.01 -0.08 0.02 -0.04 3.95 3.84 1wynA12 SER 33 HB3 -0.02 0.11 -0.07 -0.04 3.93 3.92 1wynA12 ILE 34 H 0.01 0.18 0.15 -0.55 8.25 8.03 1wynA12 ILE 34 HA -0.03 0.09 0.58 -0.75 4.18 4.06 1wynA12 ILE 34 HB 0.08 0.05 0.12 -0.04 1.89 2.10 1wynA12 ILE 34 HG12 -0.00 -0.03 -0.03 -0.04 1.49 1.38 1wynA12 ILE 34 HG13 0.01 -0.00 -0.04 -0.04 1.21 1.13 1wynA12 ILE 34 HG23 0.03 -0.03 0.02 -0.04 0.93 0.91 1wynA12 ILE 34 HD13 0.23 0.01 0.04 -0.04 0.88 1.11 1wynA12 GLY 35 H 0.02 0.03 0.06 -0.55 8.43 7.98 1wynA12 GLY 35 HA2 0.00 0.07 0.27 -0.51 4.01 3.84 1wynA12 GLY 35 HA3 0.00 0.21 0.95 -0.51 4.01 4.66 1wynA12 PRO 36 HA 0.02 0.11 0.41 -0.51 4.44 4.47 1wynA12 PRO 36 HB2 0.01 0.02 0.09 -0.04 2.28 2.36 1wynA12 PRO 36 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 1wynA12 PRO 36 HG2 0.00 0.00 0.01 -0.04 2.03 2.01 1wynA12 PRO 36 HG3 0.00 0.07 0.07 -0.04 2.03 2.14 1wynA12 PRO 36 HD2 0.00 0.14 0.25 -0.04 3.68 4.03 1wynA12 PRO 36 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 1wynA12 ASP 37 H 0.03 0.15 -0.71 -0.55 8.40 7.32 1wynA12 ASP 37 HA 0.07 0.19 0.69 -0.75 4.63 4.82 1wynA12 ASP 37 HB2 0.02 0.11 -0.24 -0.04 2.71 2.56 1wynA12 ASP 37 HB3 0.02 -0.16 -0.08 -0.04 2.70 2.44 1wynA12 PHE 38 H 0.19 0.15 0.12 -0.55 8.34 8.24 1wynA12 PHE 38 HA -0.00 0.23 0.68 -0.75 4.62 4.77 1wynA12 PHE 38 HB2 0.02 0.07 0.04 -0.04 3.15 3.24 1wynA12 PHE 38 HB3 0.03 -0.07 0.14 -0.04 3.06 3.12 1wynA12 PHE 38 HD2 0.01 0.01 -0.05 -0.04 7.28 7.21 1wynA12 PHE 38 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.29 1wynA12 PHE 38 HZ 0.00 0.03 -0.04 -0.04 7.32 7.28 1wynA12 GLN 39 H 0.17 0.11 0.12 -0.55 8.47 8.32 1wynA12 GLN 39 HA -0.05 0.10 0.34 -0.75 4.36 4.00 1wynA12 GLN 39 HB2 0.08 -0.01 0.15 -0.04 2.15 2.34 1wynA12 GLN 39 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 1wynA12 GLN 39 HG2 0.01 0.01 0.11 -0.04 2.40 2.49 1wynA12 GLN 39 HG3 0.02 -0.00 0.05 -0.04 2.39 2.42 1wynA12 GLN 39 HE21 -0.05 0.05 -0.05 -0.04 6.97 6.87 1wynA12 GLN 39 HE22 -0.01 -0.05 -0.03 -0.04 7.69 7.55 1wynA12 LYS 40 H -0.00 -0.02 -0.40 -0.55 8.42 7.44 1wynA12 LYS 40 HA -0.04 0.15 0.48 -0.75 4.32 4.16 1wynA12 LYS 40 HB2 -0.01 -0.09 0.03 -0.04 1.87 1.75 1wynA12 LYS 40 HB3 -0.03 0.10 -0.01 -0.04 1.79 1.80 1wynA12 LYS 40 HG2 -0.04 0.09 -0.00 -0.04 1.46 1.47 1wynA12 LYS 40 HG3 -0.01 -0.12 -0.01 -0.04 1.46 1.28 1wynA12 LYS 40 HD2 -0.00 -0.05 -0.04 -0.04 1.69 1.56 1wynA12 LYS 40 HD3 -0.02 0.05 -0.02 -0.04 1.68 1.66 1wynA12 LYS 40 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.95 1wynA12 LYS 40 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1wynA12 GLY 41 H -0.03 0.12 -0.17 -0.55 8.43 7.81 1wynA12 GLY 41 HA2 -0.05 0.03 0.43 -0.51 4.01 3.91 1wynA12 GLY 41 HA3 -0.06 0.30 0.47 -0.51 4.01 4.21 1wynA12 LEU 42 H -0.19 0.37 -0.76 -0.55 8.37 7.25 1wynA12 LEU 42 HA -0.15 -0.09 0.78 -0.75 4.35 4.14 1wynA12 LEU 42 HB2 -0.33 0.09 -0.03 -0.04 1.64 1.33 1wynA12 LEU 42 HB3 -0.25 -0.07 0.03 -0.04 1.64 1.31 1wynA12 LEU 42 HG -0.73 0.19 -0.01 -0.04 1.64 1.05 1wynA12 LEU 42 HD13 -1.67 -0.03 -0.10 -0.04 0.93 -0.92 1wynA12 LEU 42 HD23 -0.28 -0.03 -0.07 -0.04 0.89 0.46 1wynA12 LYS 43 H -0.08 0.28 -0.03 -0.55 8.42 8.04 1wynA12 LYS 43 HA 0.06 -0.08 0.29 -0.75 4.32 3.83 1wynA12 LYS 43 HB2 -0.03 0.11 0.21 -0.04 1.87 2.12 1wynA12 LYS 43 HB3 -0.02 0.01 0.34 -0.04 1.79 2.08 1wynA12 LYS 43 HG2 0.10 -0.01 -0.28 -0.04 1.46 1.24 1wynA12 LYS 43 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 1wynA12 LYS 43 HD2 -0.19 0.06 0.05 -0.04 1.69 1.58 1wynA12 LYS 43 HD3 -0.08 -0.07 0.04 -0.04 1.68 1.53 1wynA12 LYS 43 HE2 -0.64 -0.02 -0.01 -0.04 2.99 2.27 1wynA12 LYS 43 HE3 -0.31 -0.02 0.01 -0.04 2.99 2.63 1wynA12 ASP 44 H 0.02 0.25 -0.09 -0.55 8.40 8.03 1wynA12 ASP 44 HA 0.12 0.00 0.36 -0.75 4.63 4.36 1wynA12 ASP 44 HB2 0.02 -0.02 -0.04 -0.04 2.71 2.62 1wynA12 ASP 44 HB3 0.03 0.03 0.08 -0.04 2.70 2.80 1wynA12 GLY 45 H -0.00 0.09 -0.57 -0.55 8.43 7.41 1wynA12 GLY 45 HA2 -0.00 -0.00 0.32 -0.51 4.01 3.81 1wynA12 GLY 45 HA3 0.04 0.14 0.68 -0.51 4.01 4.36 1wynA12 THR 46 H -0.04 0.15 0.07 -0.55 8.28 7.91 1wynA12 THR 46 HA -0.04 0.14 0.60 -0.75 4.39 4.33 1wynA12 THR 46 HB -0.05 0.07 0.00 -0.04 4.32 4.30 1wynA12 THR 46 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.12 1wynA12 ILE 47 H -0.09 0.19 0.11 -0.55 8.25 7.91 1wynA12 ILE 47 HA -0.11 0.16 0.44 -0.75 4.18 3.91 1wynA12 ILE 47 HB -0.13 -0.05 0.06 -0.04 1.89 1.72 1wynA12 ILE 47 HG12 -0.08 -0.00 -0.13 -0.04 1.49 1.24 1wynA12 ILE 47 HG13 -0.08 -0.03 0.02 -0.04 1.21 1.08 1wynA12 ILE 47 HG23 -0.15 -0.00 -0.21 -0.04 0.93 0.53 1wynA12 ILE 47 HD13 -0.07 0.03 -0.26 -0.04 0.88 0.54 1wynA12 LEU 48 H -0.17 0.10 -0.08 -0.55 8.37 7.67 1wynA12 LEU 48 HA -0.41 0.04 0.25 -0.75 4.35 3.48 1wynA12 LEU 48 HB2 -0.13 -0.02 -0.05 -0.04 1.64 1.40 1wynA12 LEU 48 HB3 -0.43 0.08 -0.08 -0.04 1.64 1.17 1wynA12 LEU 48 HG -0.17 -0.08 0.06 -0.04 1.64 1.42 1wynA12 LEU 48 HD13 0.11 0.03 -0.02 -0.04 0.93 1.01 1wynA12 LEU 48 HD23 -0.19 0.01 -0.01 -0.04 0.89 0.65 1wynA12 CYS 49 H -0.15 0.09 -0.86 -0.55 8.50 7.04 1wynA12 CYS 49 HA -0.10 0.03 0.38 -0.75 4.58 4.13 1wynA12 CYS 49 HB2 -0.07 0.21 0.09 -0.04 2.97 3.16 1wynA12 CYS 49 HB3 -0.04 -0.01 -0.06 -0.04 2.97 2.82 1wynA12 THR 50 H -0.12 0.30 0.02 -0.55 8.28 7.93 1wynA12 THR 50 HA -0.08 0.05 0.38 -0.75 4.39 3.98 1wynA12 THR 50 HB -0.11 0.03 -0.05 -0.04 4.32 4.15 1wynA12 THR 50 HG23 -0.06 0.00 0.03 -0.04 1.22 1.15 1wynA12 LEU 51 H -0.22 0.58 -0.26 -0.55 8.37 7.91 1wynA12 LEU 51 HA -0.26 0.01 0.25 -0.75 4.35 3.60 1wynA12 LEU 51 HB2 -0.34 -0.12 -0.06 -0.04 1.64 1.08 1wynA12 LEU 51 HB3 -0.39 0.20 0.02 -0.04 1.64 1.43 1wynA12 LEU 51 HG -0.22 0.07 -0.39 -0.04 1.64 1.07 1wynA12 LEU 51 HD13 -0.87 -0.01 -0.03 -0.04 0.93 -0.03 1wynA12 LEU 51 HD23 -0.19 -0.02 -0.07 -0.04 0.89 0.57 1wynA12 MET 52 H -0.23 0.41 -0.34 -0.55 8.47 7.76 1wynA12 MET 52 HA -0.03 0.01 0.47 -0.75 4.52 4.22 1wynA12 MET 52 HB2 0.11 0.02 0.13 -0.04 2.15 2.37 1wynA12 MET 52 HB3 0.06 0.07 0.13 -0.04 2.03 2.25 1wynA12 MET 52 HG2 0.23 -0.01 -0.02 -0.04 2.63 2.79 1wynA12 MET 52 HG3 0.07 -0.03 -0.06 -0.04 2.56 2.50 1wynA12 MET 52 HE3 -0.30 0.02 -0.05 -0.04 2.10 1.73 1wynA12 ASN 53 H -0.05 0.40 -0.01 -0.55 8.53 8.31 1wynA12 ASN 53 HA 0.00 0.04 0.41 -0.75 4.76 4.45 1wynA12 ASN 53 HB2 -0.05 0.06 0.20 -0.04 2.88 3.06 1wynA12 ASN 53 HB3 -0.02 -0.00 -0.02 -0.04 2.79 2.71 1wynA12 ASN 53 HD21 0.00 0.46 0.13 -0.04 7.03 7.58 1wynA12 ASN 53 HD22 0.01 0.05 0.08 -0.04 7.74 7.83 1wynA12 LYS 54 H -0.07 0.32 -0.65 -0.55 8.42 7.46 1wynA12 LYS 54 HA -0.02 0.02 0.37 -0.75 4.32 3.94 1wynA12 LYS 54 HB2 -0.09 0.14 0.07 -0.04 1.87 1.94 1wynA12 LYS 54 HB3 -0.05 -0.03 -0.05 -0.04 1.79 1.62 1wynA12 LYS 54 HG2 -0.10 0.19 -0.13 -0.04 1.46 1.38 1wynA12 LYS 54 HG3 -0.14 -0.16 -0.35 -0.04 1.46 0.77 1wynA12 LYS 54 HD2 -0.07 0.23 -0.06 -0.04 1.69 1.75 1wynA12 LYS 54 HD3 -0.04 -0.02 -0.06 -0.04 1.68 1.52 1wynA12 LYS 54 HE2 -0.08 -0.08 -0.04 -0.04 2.99 2.75 1wynA12 LYS 54 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1wynA12 LEU 55 H -0.03 0.24 -0.05 -0.55 8.37 7.99 1wynA12 LEU 55 HA 0.10 0.04 0.50 -0.75 4.35 4.24 1wynA12 LEU 55 HB2 -0.17 -0.02 0.18 -0.04 1.64 1.58 1wynA12 LEU 55 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 1wynA12 LEU 55 HG -0.02 0.23 0.15 -0.04 1.64 1.95 1wynA12 LEU 55 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.80 1wynA12 LEU 55 HD23 0.23 -0.02 -0.02 -0.04 0.89 1.04 1wynA12 GLN 56 H 0.02 0.60 0.08 -0.55 8.47 8.63 1wynA12 GLN 56 HA 0.15 0.23 0.86 -0.75 4.36 4.85 1wynA12 GLN 56 HB2 0.27 0.05 -0.04 -0.04 2.15 2.39 1wynA12 GLN 56 HB3 0.08 -0.03 0.03 -0.04 2.02 2.07 1wynA12 GLN 56 HG2 0.08 -0.21 -0.63 -0.04 2.40 1.60 1wynA12 GLN 56 HG3 0.10 0.04 -0.16 -0.04 2.39 2.33 1wynA12 GLN 56 HE21 0.10 -0.13 -0.12 -0.04 6.97 6.77 1wynA12 GLN 56 HE22 0.11 0.01 -0.02 -0.04 7.69 7.74 1wynA12 PRO 57 HA 0.03 0.21 0.40 -0.51 4.44 4.57 1wynA12 PRO 57 HB2 0.02 -0.05 0.09 -0.04 2.28 2.31 1wynA12 PRO 57 HB3 0.03 0.06 0.11 -0.04 2.02 2.17 1wynA12 PRO 57 HG2 0.04 -0.01 -0.02 -0.04 2.03 1.99 1wynA12 PRO 57 HG3 0.04 0.03 0.06 -0.04 2.03 2.12 1wynA12 PRO 57 HD2 0.09 0.05 0.20 -0.04 3.68 3.97 1wynA12 PRO 57 HD3 0.08 0.33 0.17 -0.04 3.65 4.19 1wynA12 GLY 58 H 0.05 0.03 -0.99 -0.55 8.43 6.98 1wynA12 GLY 58 HA2 0.03 0.15 0.53 -0.51 4.01 4.21 1wynA12 GLY 58 HA3 0.03 -0.00 0.23 -0.51 4.01 3.76 1wynA12 SER 59 H 0.04 0.25 -0.14 -0.55 8.46 8.06 1wynA12 SER 59 HA 0.06 0.19 0.83 -0.75 4.49 4.82 1wynA12 SER 59 HB2 0.09 -0.04 -0.07 -0.04 3.95 3.89 1wynA12 SER 59 HB3 0.07 0.03 -0.05 -0.04 3.93 3.94 1wynA12 VAL 60 H 0.03 0.15 0.03 -0.55 8.24 7.89 1wynA12 VAL 60 HA 0.03 0.23 0.87 -0.75 4.13 4.50 1wynA12 VAL 60 HB 0.00 0.02 -0.00 -0.04 2.12 2.10 1wynA12 VAL 60 HG13 0.01 -0.04 -0.22 -0.04 0.97 0.68 1wynA12 VAL 60 HG23 0.06 0.03 -0.16 -0.04 0.95 0.85 1wynA12 PRO 61 HA 0.00 0.09 0.37 -0.51 4.44 4.39 1wynA12 PRO 61 HB2 0.00 0.05 -0.05 -0.04 2.28 2.24 1wynA12 PRO 61 HB3 0.01 0.03 0.03 -0.04 2.02 2.04 1wynA12 PRO 61 HG2 0.00 -0.02 0.12 -0.04 2.03 2.10 1wynA12 PRO 61 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1wynA12 PRO 61 HD2 0.02 0.07 0.21 -0.04 3.68 3.93 1wynA12 PRO 61 HD3 0.02 0.27 0.09 -0.04 3.65 3.98 1wynA12 LYS 62 H -0.00 0.18 -0.02 -0.55 8.42 8.02 1wynA12 LYS 62 HA -0.02 0.14 0.50 -0.75 4.32 4.19 1wynA12 LYS 62 HB2 -0.01 0.06 -0.36 -0.04 1.87 1.51 1wynA12 LYS 62 HB3 -0.02 -0.07 -0.13 -0.04 1.79 1.53 1wynA12 LYS 62 HG2 -0.03 0.06 -0.01 -0.04 1.46 1.43 1wynA12 LYS 62 HG3 -0.02 0.11 0.07 -0.04 1.46 1.58 1wynA12 LYS 62 HD2 -0.02 -0.08 -0.09 -0.04 1.69 1.45 1wynA12 LYS 62 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 1wynA12 LYS 62 HE2 -0.01 0.09 0.01 -0.04 2.99 3.03 1wynA12 LYS 62 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.87 1wynA12 ILE 63 H -0.03 0.21 0.06 -0.55 8.25 7.95 1wynA12 ILE 63 HA -0.02 0.11 0.76 -0.75 4.18 4.27 1wynA12 ILE 63 HB -0.03 0.05 0.05 -0.04 1.89 1.91 1wynA12 ILE 63 HG12 -0.03 0.01 0.01 -0.04 1.49 1.44 1wynA12 ILE 63 HG13 -0.03 -0.03 -0.17 -0.04 1.21 0.94 1wynA12 ILE 63 HG23 -0.03 -0.02 -0.02 -0.04 0.93 0.82 1wynA12 ILE 63 HD13 -0.05 0.04 0.01 -0.04 0.88 0.84 1wynA12 ASN 64 H -0.03 0.16 0.14 -0.55 8.53 8.25 1wynA12 ASN 64 HA -0.14 0.12 0.37 -0.75 4.76 4.36 1wynA12 ASN 64 HB2 -0.02 0.09 0.08 -0.04 2.88 2.99 1wynA12 ASN 64 HB3 -0.06 -0.18 -0.11 -0.04 2.79 2.40 1wynA12 ASN 64 HD21 0.02 0.05 0.11 -0.04 7.03 7.16 1wynA12 ASN 64 HD22 0.05 -0.06 0.07 -0.04 7.74 7.77 1wynA12 ARG 65 H -0.03 0.11 -0.06 -0.55 8.46 7.93 1wynA12 ARG 65 HA -0.02 -0.00 0.24 -0.75 4.34 3.80 1wynA12 ARG 65 HB2 -0.03 -0.04 -0.25 -0.04 1.90 1.54 1wynA12 ARG 65 HB3 -0.03 0.18 -0.05 -0.04 1.80 1.87 1wynA12 ARG 65 HG2 -0.02 0.02 0.01 -0.04 1.67 1.64 1wynA12 ARG 65 HG3 -0.02 -0.00 0.14 -0.04 1.67 1.75 1wynA12 ARG 65 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.11 1wynA12 ARG 65 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 1wynA12 SER 66 H -0.01 -0.12 -0.69 -0.55 8.46 7.09 1wynA12 SER 66 HA 0.01 0.25 0.76 -0.75 4.49 4.75 1wynA12 SER 66 HB2 -0.01 0.22 -0.04 -0.04 3.95 4.08 1wynA12 SER 66 HB3 0.22 -0.10 -0.06 -0.04 3.93 3.95 1wynA12 MET 67 H 0.02 0.10 0.15 -0.55 8.47 8.20 1wynA12 MET 67 HA -0.03 0.21 0.65 -0.75 4.52 4.59 1wynA12 MET 67 HB2 -0.02 0.04 0.09 -0.04 2.15 2.22 1wynA12 MET 67 HB3 -0.05 -0.04 0.03 -0.04 2.03 1.93 1wynA12 MET 67 HG2 -0.06 -0.02 0.02 -0.04 2.63 2.53 1wynA12 MET 67 HG3 -0.03 0.04 0.03 -0.04 2.56 2.56 1wynA12 MET 67 HE3 -0.02 0.01 -0.00 -0.04 2.10 2.04 1wynA12 GLN 68 H -0.06 -0.01 0.03 -0.55 8.47 7.89 1wynA12 GLN 68 HA -0.61 0.06 0.37 -0.75 4.36 3.42 1wynA12 GLN 68 HB2 -0.49 -0.03 0.02 -0.04 2.15 1.62 1wynA12 GLN 68 HB3 -1.88 -0.07 0.07 -0.04 2.02 0.10 1wynA12 GLN 68 HG2 0.01 -0.03 0.12 -0.04 2.40 2.45 1wynA12 GLN 68 HG3 0.04 0.08 0.05 -0.04 2.39 2.51 1wynA12 GLN 68 HE21 0.09 0.03 0.04 -0.04 6.97 7.08 1wynA12 GLN 68 HE22 0.08 0.05 0.02 -0.04 7.69 7.80 1wynA12 ASN 69 H -1.02 0.13 0.20 -0.55 8.53 7.30 1wynA12 ASN 69 HA -0.10 0.23 0.54 -0.75 4.76 4.67 1wynA12 ASN 69 HB2 -0.32 -0.07 0.19 -0.04 2.88 2.63 1wynA12 ASN 69 HB3 0.08 0.04 0.03 -0.04 2.79 2.90 1wynA12 ASN 69 HD21 0.06 -0.01 0.03 -0.04 7.03 7.07 1wynA12 ASN 69 HD22 -0.02 0.04 0.03 -0.04 7.74 7.75 1wynA12 TRP 70 H -0.87 0.11 0.05 -0.55 7.97 6.71 1wynA12 TRP 70 HA -0.15 0.09 0.37 -0.75 4.62 4.17 1wynA12 TRP 70 HB2 -0.08 0.08 -0.01 -0.04 3.23 3.17 1wynA12 TRP 70 HB3 -0.09 0.05 0.11 -0.04 3.23 3.26 1wynA12 TRP 70 HD1 -0.49 0.09 -0.15 -0.04 7.22 6.63 1wynA12 TRP 70 HE1 -0.62 0.07 0.00 -0.04 10.20 9.61 1wynA12 TRP 70 HE3 -0.05 0.03 0.07 -0.04 7.59 7.59 1wynA12 TRP 70 HZ2 -0.11 0.05 0.03 -0.04 7.44 7.38 1wynA12 TRP 70 HZ3 -0.03 0.05 0.04 -0.04 7.13 7.16 1wynA12 TRP 70 HH2 -0.04 0.06 0.03 -0.04 7.19 7.20 1wynA12 HIS 71 H -0.42 -0.01 -0.60 -0.55 8.41 6.83 1wynA12 HIS 71 HA 0.14 0.09 0.38 -0.75 4.63 4.47 1wynA12 HIS 71 HB2 -0.12 0.09 -0.09 -0.04 3.26 3.10 1wynA12 HIS 71 HB3 0.01 -0.02 -0.11 -0.04 3.20 3.03 1wynA12 HIS 71 HD2 0.26 0.02 -0.06 -0.04 6.97 7.14 1wynA12 HIS 71 HE1 0.17 0.05 0.01 -0.04 7.75 7.93 1wynA12 GLN 72 H -0.03 0.36 -0.21 -0.55 8.47 8.04 1wynA12 GLN 72 HA 0.03 0.05 0.46 -0.75 4.36 4.14 1wynA12 GLN 72 HB2 0.03 0.10 0.22 -0.04 2.15 2.45 1wynA12 GLN 72 HB3 0.13 0.01 0.06 -0.04 2.02 2.18 1wynA12 GLN 72 HG2 0.05 -0.12 0.15 -0.04 2.40 2.44 1wynA12 GLN 72 HG3 0.02 0.05 0.03 -0.04 2.39 2.45 1wynA12 GLN 72 HE21 -0.03 0.22 -0.17 -0.04 6.97 6.95 1wynA12 GLN 72 HE22 0.01 -0.08 -0.01 -0.04 7.69 7.57 1wynA12 LEU 73 H -0.16 0.31 -0.37 -0.55 8.37 7.60 1wynA12 LEU 73 HA -0.15 0.08 0.48 -0.75 4.35 4.01 1wynA12 LEU 73 HB2 -0.15 0.16 0.19 -0.04 1.64 1.80 1wynA12 LEU 73 HB3 -0.12 -0.07 -0.01 -0.04 1.64 1.39 1wynA12 LEU 73 HG -0.40 -0.05 -0.02 -0.04 1.64 1.13 1wynA12 LEU 73 HD13 -0.29 -0.04 -0.05 -0.04 0.93 0.52 1wynA12 LEU 73 HD23 -1.84 0.01 -0.07 -0.04 0.89 -1.06 1wynA12 GLU 74 H 0.03 0.50 0.01 -0.55 8.60 8.60 1wynA12 GLU 74 HA 0.02 -0.05 0.37 -0.75 4.29 3.88 1wynA12 GLU 74 HB2 0.11 0.02 0.19 -0.04 2.09 2.37 1wynA12 GLU 74 HB3 0.07 0.10 0.13 -0.04 1.99 2.25 1wynA12 GLU 74 HG2 0.06 0.01 0.02 -0.04 2.34 2.38 1wynA12 GLU 74 HG3 0.03 0.01 -0.03 -0.04 2.34 2.31 1wynA12 ASN 75 H 0.03 0.37 -0.44 -0.55 8.53 7.95 1wynA12 ASN 75 HA 0.03 -0.02 0.46 -0.75 4.76 4.47 1wynA12 ASN 75 HB2 0.04 0.49 0.40 -0.04 2.88 3.76 1wynA12 ASN 75 HB3 0.03 0.12 0.26 -0.04 2.79 3.15 1wynA12 ASN 75 HD21 0.01 0.48 -0.00 -0.04 7.03 7.48 1wynA12 ASN 75 HD22 -0.00 -0.47 0.01 -0.04 7.74 7.24 1wynA12 LEU 76 H 0.06 0.45 0.04 -0.55 8.37 8.38 1wynA12 LEU 76 HA 0.22 -0.01 0.48 -0.75 4.35 4.28 1wynA12 LEU 76 HB2 0.06 0.05 0.28 -0.04 1.64 2.00 1wynA12 LEU 76 HB3 0.12 -0.05 0.08 -0.04 1.64 1.75 1wynA12 LEU 76 HG 0.13 0.21 0.15 -0.04 1.64 2.09 1wynA12 LEU 76 HD13 0.21 0.03 0.15 -0.04 0.93 1.28 1wynA12 LEU 76 HD23 0.34 -0.00 0.03 -0.04 0.89 1.21 1wynA12 SER 77 H 0.00 0.53 -0.03 -0.55 8.46 8.42 1wynA12 SER 77 HA -0.08 -0.06 0.34 -0.75 4.49 3.93 1wynA12 SER 77 HB2 -0.02 -0.04 0.06 -0.04 3.95 3.91 1wynA12 SER 77 HB3 -0.01 0.14 0.08 -0.04 3.93 4.10 1wynA12 ASN 78 H 0.03 0.59 -0.32 -0.55 8.53 8.28 1wynA12 ASN 78 HA 0.01 0.02 0.50 -0.75 4.76 4.53 1wynA12 ASN 78 HB2 0.05 0.18 0.24 -0.04 2.88 3.30 1wynA12 ASN 78 HB3 0.05 -0.00 0.01 -0.04 2.79 2.81 1wynA12 ASN 78 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 1wynA12 ASN 78 HD22 0.02 -0.06 0.01 -0.04 7.74 7.66 1wynA12 PHE 79 H 0.17 0.56 0.08 -0.55 8.34 8.60 1wynA12 PHE 79 HA -0.00 0.02 0.34 -0.75 4.62 4.22 1wynA12 PHE 79 HB2 0.02 -0.01 -0.00 -0.04 3.15 3.12 1wynA12 PHE 79 HB3 0.03 0.06 0.17 -0.04 3.06 3.29 1wynA12 PHE 79 HD2 0.17 -0.02 -0.00 -0.04 7.28 7.39 1wynA12 PHE 79 HE2 0.19 -0.02 -0.06 -0.04 7.38 7.46 1wynA12 PHE 79 HZ 0.16 -0.02 -0.08 -0.04 7.32 7.34 1wynA12 ILE 80 H -0.15 0.74 -0.17 -0.55 8.25 8.12 1wynA12 ILE 80 HA -0.63 -0.03 0.38 -0.75 4.18 3.14 1wynA12 ILE 80 HB -0.25 0.10 0.11 -0.04 1.89 1.82 1wynA12 ILE 80 HG12 -1.26 0.06 0.08 -0.04 1.49 0.34 1wynA12 ILE 80 HG13 -0.55 0.09 0.05 -0.04 1.21 0.75 1wynA12 ILE 80 HG23 -0.30 -0.06 -0.10 -0.04 0.93 0.44 1wynA12 ILE 80 HD13 -0.36 -0.05 -0.37 -0.04 0.88 0.06 1wynA12 LYS 81 H -0.12 0.47 -0.12 -0.55 8.42 8.10 1wynA12 LYS 81 HA -0.07 -0.05 0.41 -0.75 4.32 3.86 1wynA12 LYS 81 HB2 -0.03 0.21 0.23 -0.04 1.87 2.23 1wynA12 LYS 81 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 1wynA12 LYS 81 HG2 -0.07 -0.04 0.12 -0.04 1.46 1.43 1wynA12 LYS 81 HG3 -0.03 -0.00 0.08 -0.04 1.46 1.46 1wynA12 LYS 81 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.60 1wynA12 LYS 81 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 1wynA12 LYS 81 HE2 -0.05 -0.00 0.05 -0.04 2.99 2.95 1wynA12 LYS 81 HE3 -0.06 -0.04 -0.00 -0.04 2.99 2.85 1wynA12 ALA 82 H -0.04 0.53 -0.27 -0.55 8.40 8.07 1wynA12 ALA 82 HA 0.03 0.04 0.42 -0.75 4.34 4.09 1wynA12 ALA 82 HB3 0.09 0.05 0.08 -0.04 1.41 1.59 1wynA12 MET 83 H -0.17 0.50 -0.21 -0.55 8.47 8.05 1wynA12 MET 83 HA 0.03 0.02 0.42 -0.75 4.52 4.23 1wynA12 MET 83 HB2 -0.21 0.23 0.19 -0.04 2.15 2.32 1wynA12 MET 83 HB3 -0.05 -0.07 -0.03 -0.04 2.03 1.84 1wynA12 MET 83 HG2 -0.10 -0.03 0.01 -0.04 2.63 2.47 1wynA12 MET 83 HG3 -0.84 0.17 0.02 -0.04 2.56 1.87 1wynA12 MET 83 HE3 -0.30 -0.02 -0.01 -0.04 2.10 1.72 1wynA12 VAL 84 H -0.05 0.40 -0.14 -0.55 8.24 7.90 1wynA12 VAL 84 HA 0.01 0.02 0.31 -0.75 4.13 3.71 1wynA12 VAL 84 HB -0.02 0.22 0.15 -0.04 2.12 2.43 1wynA12 VAL 84 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.84 1wynA12 VAL 84 HG23 -0.05 0.00 0.00 -0.04 0.95 0.87 1wynA12 SER 85 H 0.03 0.36 -0.31 -0.55 8.46 7.99 1wynA12 SER 85 HA 0.03 0.02 0.45 -0.75 4.49 4.24 1wynA12 SER 85 HB2 0.03 -0.04 0.09 -0.04 3.95 4.00 1wynA12 SER 85 HB3 0.07 0.15 0.12 -0.04 3.93 4.23 1wynA12 TYR 86 H 0.18 0.41 -0.11 -0.55 8.29 8.22 1wynA12 TYR 86 HA 0.03 -0.01 0.34 -0.75 4.56 4.17 1wynA12 TYR 86 HB2 0.06 0.05 0.17 -0.04 3.06 3.29 1wynA12 TYR 86 HB3 0.04 -0.00 0.05 -0.04 2.98 3.03 1wynA12 TYR 86 HD2 0.06 -0.02 -0.07 -0.04 7.15 7.09 1wynA12 TYR 86 HE2 0.07 0.03 -0.13 -0.04 6.85 6.78 1wynA12 GLY 87 H 0.10 0.22 -0.45 -0.55 8.43 7.75 1wynA12 GLY 87 HA2 0.00 0.05 0.23 -0.51 4.01 3.78 1wynA12 GLY 87 HA3 -0.04 0.15 0.93 -0.51 4.01 4.53 1wynA12 MET 88 H 0.07 0.20 0.09 -0.55 8.47 8.29 1wynA12 MET 88 HA 0.05 0.14 0.68 -0.75 4.52 4.64 1wynA12 MET 88 HB2 0.05 0.01 -0.19 -0.04 2.15 1.99 1wynA12 MET 88 HB3 0.05 -0.07 -0.02 -0.04 2.03 1.95 1wynA12 MET 88 HG2 0.19 0.02 -0.21 -0.04 2.63 2.59 1wynA12 MET 88 HG3 0.11 -0.04 -0.06 -0.04 2.56 2.54 1wynA12 MET 88 HE3 0.08 -0.05 -0.05 -0.04 2.10 2.04 1wynA12 ASN 89 H 0.03 0.08 0.11 -0.55 8.53 8.20 1wynA12 ASN 89 HA 0.01 0.27 0.64 -0.75 4.76 4.94 1wynA12 ASN 89 HB2 0.02 -0.01 0.11 -0.04 2.88 2.96 1wynA12 ASN 89 HB3 0.01 -0.15 0.09 -0.04 2.79 2.70 1wynA12 ASN 89 HD21 0.01 -0.07 0.01 -0.04 7.03 6.94 1wynA12 ASN 89 HD22 0.01 0.05 -0.00 -0.04 7.74 7.75 1wynA12 PRO 90 HA -0.00 0.13 0.38 -0.51 4.44 4.44 1wynA12 PRO 90 HB2 0.00 0.02 0.01 -0.04 2.28 2.27 1wynA12 PRO 90 HB3 -0.00 0.08 0.10 -0.04 2.02 2.15 1wynA12 PRO 90 HG2 0.01 0.01 0.03 -0.04 2.03 2.04 1wynA12 PRO 90 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 1wynA12 PRO 90 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 1wynA12 PRO 90 HD3 0.00 0.26 0.20 -0.04 3.65 4.08 1wynA12 VAL 91 H 0.02 0.07 -0.40 -0.55 8.24 7.38 1wynA12 VAL 91 HA 0.03 0.20 0.74 -0.75 4.13 4.34 1wynA12 VAL 91 HB 0.02 0.04 0.11 -0.04 2.12 2.25 1wynA12 VAL 91 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 1wynA12 VAL 91 HG23 0.02 -0.00 -0.16 -0.04 0.95 0.76 1wynA12 ASP 92 H 0.03 0.19 -0.36 -0.55 8.40 7.71 1wynA12 ASP 92 HA 0.05 0.16 0.68 -0.75 4.63 4.77 1wynA12 ASP 92 HB2 0.04 -0.02 0.08 -0.04 2.71 2.76 1wynA12 ASP 92 HB3 0.05 0.03 0.13 -0.04 2.70 2.87 1wynA12 LEU 93 H 0.04 0.05 -0.59 -0.55 8.37 7.32 1wynA12 LEU 93 HA 0.09 0.19 0.75 -0.75 4.35 4.63 1wynA12 LEU 93 HB2 -0.01 0.06 -0.08 -0.04 1.64 1.56 1wynA12 LEU 93 HB3 -0.10 -0.07 0.07 -0.04 1.64 1.49 1wynA12 LEU 93 HG -0.00 0.22 -0.15 -0.04 1.64 1.66 1wynA12 LEU 93 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.73 1wynA12 LEU 93 HD23 -0.07 0.03 -0.14 -0.04 0.89 0.68 1wynA12 PHE 94 H -0.16 0.27 0.11 -0.55 8.34 8.02 1wynA12 PHE 94 HA 0.02 0.07 0.58 -0.75 4.62 4.54 1wynA12 PHE 94 HB2 0.05 -0.16 -0.12 -0.04 3.15 2.87 1wynA12 PHE 94 HB3 0.04 0.19 -0.49 -0.04 3.06 2.75 1wynA12 PHE 94 HD2 0.03 -0.03 -0.13 -0.04 7.28 7.11 1wynA12 PHE 94 HE2 0.06 -0.01 -0.04 -0.04 7.38 7.36 1wynA12 PHE 94 HZ 0.39 -0.01 -0.03 -0.04 7.32 7.63 1wynA12 GLU 95 H 0.13 0.06 0.06 -0.55 8.60 8.30 1wynA12 GLU 95 HA -0.10 0.21 0.40 -0.75 4.29 4.05 1wynA12 GLU 95 HB2 0.08 -0.04 0.11 -0.04 2.09 2.20 1wynA12 GLU 95 HB3 0.03 -0.29 0.22 -0.04 1.99 1.91 1wynA12 GLU 95 HG2 -0.01 0.07 0.06 -0.04 2.34 2.43 1wynA12 GLU 95 HG3 0.01 0.07 0.01 -0.04 2.34 2.39 1wynA12 ALA 96 H -0.01 0.13 0.18 -0.55 8.40 8.16 1wynA12 ALA 96 HA 0.07 0.28 0.77 -0.75 4.34 4.71 1wynA12 ALA 96 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 1wynA12 ASN 97 H 0.07 0.02 0.08 -0.55 8.53 8.16 1wynA12 ASN 97 HA 0.19 0.18 0.63 -0.75 4.76 5.01 1wynA12 ASN 97 HB2 0.08 -0.01 0.09 -0.04 2.88 3.00 1wynA12 ASN 97 HB3 0.12 0.06 -0.02 -0.04 2.79 2.91 1wynA12 ASN 97 HD21 0.03 -0.12 0.06 -0.04 7.03 6.97 1wynA12 ASN 97 HD22 0.02 0.09 -0.01 -0.04 7.74 7.80 1wynA12 ASP 98 H 0.14 0.03 -0.23 -0.55 8.40 7.79 1wynA12 ASP 98 HA 0.11 0.01 0.18 -0.75 4.63 4.16 1wynA12 ASP 98 HB2 0.15 0.21 -0.07 -0.04 2.71 2.96 1wynA12 ASP 98 HB3 0.14 0.03 -0.04 -0.04 2.70 2.79 1wynA12 LEU 99 H 0.22 0.13 -0.57 -0.55 8.37 7.60 1wynA12 LEU 99 HA 0.08 0.07 0.48 -0.75 4.35 4.23 1wynA12 LEU 99 HB2 0.14 -0.03 -0.02 -0.04 1.64 1.69 1wynA12 LEU 99 HB3 0.20 0.12 0.01 -0.04 1.64 1.94 1wynA12 LEU 99 HG 0.04 0.07 -0.12 -0.04 1.64 1.58 1wynA12 LEU 99 HD13 -0.05 -0.04 -0.02 -0.04 0.93 0.78 1wynA12 LEU 99 HD23 0.02 0.04 -0.25 -0.04 0.89 0.65 1wynA12 PHE 100 H 0.27 0.18 -0.13 -0.55 8.34 8.11 1wynA12 PHE 100 HA 0.02 0.07 0.38 -0.75 4.62 4.34 1wynA12 PHE 100 HB2 0.05 0.21 0.22 -0.04 3.15 3.59 1wynA12 PHE 100 HB3 0.04 -0.15 0.21 -0.04 3.06 3.12 1wynA12 PHE 100 HD2 0.02 0.04 -0.08 -0.04 7.28 7.22 1wynA12 PHE 100 HE2 -0.02 -0.00 -0.04 -0.04 7.38 7.28 1wynA12 PHE 100 HZ -0.06 -0.07 0.00 -0.04 7.32 7.15 1wynA12 GLU 101 H 0.21 0.50 -0.02 -0.55 8.60 8.75 1wynA12 GLU 101 HA -0.08 0.19 0.68 -0.75 4.29 4.33 1wynA12 GLU 101 HB2 0.11 -0.04 0.07 -0.04 2.09 2.18 1wynA12 GLU 101 HB3 0.04 0.02 0.15 -0.04 1.99 2.16 1wynA12 GLU 101 HG2 0.21 -0.05 -0.12 -0.04 2.34 2.34 1wynA12 GLU 101 HG3 0.15 -0.03 -0.00 -0.04 2.34 2.42 1wynA12 SER 102 H 0.01 0.46 -0.95 -0.55 8.46 7.44 1wynA12 SER 102 HA 0.04 0.05 0.29 -0.75 4.49 4.11 1wynA12 SER 102 HB2 0.01 -0.11 0.13 -0.04 3.95 3.94 1wynA12 SER 102 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.87 1wynA12 GLY 103 H 0.07 0.06 -0.85 -0.55 8.43 7.16 1wynA12 GLY 103 HA2 0.04 0.12 0.36 -0.51 4.01 4.02 1wynA12 GLY 103 HA3 0.07 -0.13 0.15 -0.51 4.01 3.58 1wynA12 ASN 104 H 0.07 0.59 -0.47 -0.55 8.53 8.18 1wynA12 ASN 104 HA 0.06 0.10 0.51 -0.75 4.76 4.67 1wynA12 ASN 104 HB2 0.10 -0.11 -0.16 -0.04 2.88 2.67 1wynA12 ASN 104 HB3 0.09 -0.22 -0.00 -0.04 2.79 2.62 1wynA12 ASN 104 HD21 0.07 -0.27 0.07 -0.04 7.03 6.86 1wynA12 ASN 104 HD22 0.05 0.11 0.07 -0.04 7.74 7.92 1wynA12 MET 105 H 0.06 0.26 0.09 -0.55 8.47 8.34 1wynA12 MET 105 HA 0.11 0.21 0.75 -0.75 4.52 4.83 1wynA12 MET 105 HB2 0.02 0.06 0.08 -0.04 2.15 2.28 1wynA12 MET 105 HB3 0.17 -0.00 0.03 -0.04 2.03 2.19 1wynA12 MET 105 HG2 0.06 0.05 -0.11 -0.04 2.63 2.60 1wynA12 MET 105 HG3 0.04 0.07 0.02 -0.04 2.56 2.65 1wynA12 MET 105 HE3 0.13 0.01 0.02 -0.04 2.10 2.22 1wynA12 THR 106 H 0.11 0.06 0.02 -0.55 8.28 7.92 1wynA12 THR 106 HA 0.35 0.19 0.64 -0.75 4.39 4.81 1wynA12 THR 106 HB 0.19 0.09 -0.20 -0.04 4.32 4.36 1wynA12 THR 106 HG23 0.07 -0.00 -0.03 -0.04 1.22 1.22 1wynA12 GLN 107 H 0.09 -0.00 -0.17 -0.55 8.47 7.85 1wynA12 GLN 107 HA 0.07 0.20 0.50 -0.75 4.36 4.38 1wynA12 GLN 107 HB2 0.09 0.00 0.06 -0.04 2.15 2.26 1wynA12 GLN 107 HB3 0.12 -0.05 -0.02 -0.04 2.02 2.03 1wynA12 GLN 107 HG2 0.12 -0.08 0.03 -0.04 2.40 2.43 1wynA12 GLN 107 HG3 0.15 0.17 -0.03 -0.04 2.39 2.64 1wynA12 GLN 107 HE21 0.09 0.33 0.01 -0.04 6.97 7.36 1wynA12 GLN 107 HE22 0.06 0.10 0.09 -0.04 7.69 7.90 1wynA12 VAL 108 H 0.04 0.06 -0.42 -0.55 8.24 7.37 1wynA12 VAL 108 HA -0.44 0.17 0.35 -0.75 4.13 3.46 1wynA12 VAL 108 HB -0.08 0.02 -0.04 -0.04 2.12 1.98 1wynA12 VAL 108 HG13 -0.53 0.01 -0.12 -0.04 0.97 0.28 1wynA12 VAL 108 HG23 -0.09 0.07 -0.10 -0.04 0.95 0.80 1wynA12 GLN 109 H 0.03 0.06 -0.67 -0.55 8.47 7.35 1wynA12 GLN 109 HA 0.04 0.08 0.49 -0.75 4.36 4.22 1wynA12 GLN 109 HB2 -0.01 0.17 0.15 -0.04 2.15 2.42 1wynA12 GLN 109 HB3 -0.08 0.13 0.16 -0.04 2.02 2.19 1wynA12 GLN 109 HG2 -0.15 -0.03 0.04 -0.04 2.40 2.22 1wynA12 GLN 109 HG3 -0.51 -0.06 0.06 -0.04 2.39 1.84 1wynA12 GLN 109 HE21 -0.46 -0.06 0.06 -0.04 6.97 6.47 1wynA12 GLN 109 HE22 -0.22 0.04 -0.06 -0.04 7.69 7.41 1wynA12 VAL 110 H 0.01 0.41 -0.08 -0.55 8.24 8.02 1wynA12 VAL 110 HA -0.02 0.01 0.36 -0.75 4.13 3.73 1wynA12 VAL 110 HB 0.02 0.02 0.02 -0.04 2.12 2.14 1wynA12 VAL 110 HG13 0.01 0.04 0.16 -0.04 0.97 1.14 1wynA12 VAL 110 HG23 0.05 -0.01 0.03 -0.04 0.95 0.98 1wynA12 SER 111 H 0.04 0.19 -0.63 -0.55 8.46 7.51 1wynA12 SER 111 HA 0.10 0.29 0.40 -0.75 4.49 4.52 1wynA12 SER 111 HB2 0.16 0.17 -0.07 -0.04 3.95 4.17 1wynA12 SER 111 HB3 0.09 -0.01 -0.04 -0.04 3.93 3.93 1wynA12 LEU 112 H 0.08 0.32 -0.28 -0.55 8.37 7.93 1wynA12 LEU 112 HA 0.27 0.09 0.47 -0.75 4.35 4.42 1wynA12 LEU 112 HB2 0.16 0.07 0.12 -0.04 1.64 1.95 1wynA12 LEU 112 HB3 0.36 -0.04 0.02 -0.04 1.64 1.94 1wynA12 LEU 112 HG 0.09 0.25 0.12 -0.04 1.64 2.05 1wynA12 LEU 112 HD13 0.22 -0.04 -0.01 -0.04 0.93 1.06 1wynA12 LEU 112 HD23 0.32 -0.00 -0.03 -0.04 0.89 1.13 1wynA12 LEU 113 H 0.03 0.46 -0.14 -0.55 8.37 8.17 1wynA12 LEU 113 HA -0.10 0.01 0.38 -0.75 4.35 3.89 1wynA12 LEU 113 HB2 -0.03 0.07 0.10 -0.04 1.64 1.74 1wynA12 LEU 113 HB3 -0.06 0.01 0.00 -0.04 1.64 1.54 1wynA12 LEU 113 HG -0.05 -0.00 -0.05 -0.04 1.64 1.50 1wynA12 LEU 113 HD13 -0.09 -0.03 -0.10 -0.04 0.93 0.66 1wynA12 LEU 113 HD23 -0.09 0.00 -0.04 -0.04 0.89 0.73 1wynA12 ALA 114 H 0.02 0.34 -0.57 -0.55 8.40 7.63 1wynA12 ALA 114 HA -0.02 0.07 0.65 -0.75 4.34 4.29 1wynA12 ALA 114 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 1wynA12 LEU 115 H 0.06 0.42 -0.02 -0.55 8.37 8.29 1wynA12 LEU 115 HA 0.12 0.09 0.46 -0.75 4.35 4.27 1wynA12 LEU 115 HB2 0.15 0.02 0.10 -0.04 1.64 1.86 1wynA12 LEU 115 HB3 0.22 0.02 0.22 -0.04 1.64 2.06 1wynA12 LEU 115 HG 0.25 -0.01 -0.38 -0.04 1.64 1.46 1wynA12 LEU 115 HD13 -0.08 0.00 0.00 -0.04 0.93 0.81 1wynA12 LEU 115 HD23 0.43 -0.02 -0.07 -0.04 0.89 1.20 1wynA12 ALA 116 H -0.17 0.54 -0.15 -0.55 8.40 8.07 1wynA12 ALA 116 HA -0.60 0.09 0.43 -0.75 4.34 3.51 1wynA12 ALA 116 HB3 -1.85 0.05 0.03 -0.04 1.41 -0.41 1wynA12 GLY 117 H -0.26 0.31 -0.19 -0.55 8.43 7.76 1wynA12 GLY 117 HA2 -0.17 0.00 0.30 -0.51 4.01 3.63 1wynA12 GLY 117 HA3 -0.11 0.10 0.28 -0.51 4.01 3.77 1wynA12 LYS 118 H -0.03 0.18 -0.91 -0.55 8.42 7.11 1wynA12 LYS 118 HA 0.01 0.08 0.61 -0.75 4.32 4.26 1wynA12 LYS 118 HB2 0.05 -0.01 0.03 -0.04 1.87 1.90 1wynA12 LYS 118 HB3 0.16 0.15 0.08 -0.04 1.79 2.13 1wynA12 LYS 118 HG2 0.07 -0.04 -0.24 -0.04 1.46 1.20 1wynA12 LYS 118 HG3 0.00 -0.03 0.00 -0.04 1.46 1.40 1wynA12 LYS 118 HD2 0.39 -0.01 -0.11 -0.04 1.69 1.93 1wynA12 LYS 118 HD3 -0.24 0.08 -0.11 -0.04 1.68 1.37 1wynA12 LYS 118 HE2 0.07 -0.06 -0.10 -0.04 2.99 2.86 1wynA12 LYS 118 HE3 0.12 -0.07 -0.43 -0.04 2.99 2.56 1wynA12 ALA 119 H 0.09 0.41 0.09 -0.55 8.40 8.45 1wynA12 ALA 119 HA 0.25 0.05 0.52 -0.75 4.34 4.40 1wynA12 ALA 119 HB3 0.29 0.01 0.13 -0.04 1.41 1.80 1wynA12 LYS 120 H -0.05 0.60 -0.36 -0.55 8.42 8.07 1wynA12 LYS 120 HA 0.03 0.03 0.36 -0.75 4.32 3.98 1wynA12 LYS 120 HB2 -0.09 0.18 -0.01 -0.04 1.87 1.91 1wynA12 LYS 120 HB3 -0.06 -0.04 -0.03 -0.04 1.79 1.62 1wynA12 LYS 120 HG2 -0.25 -0.02 -0.08 -0.04 1.46 1.08 1wynA12 LYS 120 HG3 -0.35 0.04 -0.42 -0.04 1.46 0.69 1wynA12 LYS 120 HD2 -0.11 0.01 -0.04 -0.04 1.69 1.50 1wynA12 LYS 120 HD3 -0.27 -0.04 -0.08 -0.04 1.68 1.24 1wynA12 LYS 120 HE2 -0.24 -0.08 -0.10 -0.04 2.99 2.52 1wynA12 LYS 120 HE3 -0.13 0.12 -0.01 -0.04 2.99 2.93 1wynA12 THR 121 H 0.02 0.27 -0.42 -0.55 8.28 7.60 1wynA12 THR 121 HA 0.01 0.10 0.72 -0.75 4.39 4.47 1wynA12 THR 121 HB -0.00 -0.05 0.05 -0.04 4.32 4.27 1wynA12 THR 121 HG23 0.01 0.02 0.08 -0.04 1.22 1.29 1wynA12 LYS 122 H 0.06 0.23 -0.10 -0.55 8.42 8.06 1wynA12 LYS 122 HA 0.03 0.01 0.29 -0.75 4.32 3.89 1wynA12 LYS 122 HB2 0.15 0.03 0.22 -0.04 1.87 2.24 1wynA12 LYS 122 HB3 0.11 0.02 -0.02 -0.04 1.79 1.85 1wynA12 LYS 122 HG2 0.03 0.14 0.05 -0.04 1.46 1.64 1wynA12 LYS 122 HG3 0.11 -0.03 -0.02 -0.04 1.46 1.48 1wynA12 LYS 122 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 1wynA12 LYS 122 HD3 -0.12 -0.01 0.00 -0.04 1.68 1.52 1wynA12 LYS 122 HE2 0.04 0.04 -0.00 -0.04 2.99 3.02 1wynA12 LYS 122 HE3 -0.05 -0.05 0.01 -0.04 2.99 2.85 1wynA12 GLY 123 H 0.09 0.31 -0.29 -0.55 8.43 8.00 1wynA12 GLY 123 HA2 0.07 0.01 0.32 -0.51 4.01 3.89 1wynA12 GLY 123 HA3 0.07 0.00 0.23 -0.51 4.01 3.80 1wynA12 LEU 124 H 0.04 0.15 -0.28 -0.55 8.37 7.73 1wynA12 LEU 124 HA 0.03 -0.02 0.50 -0.75 4.35 4.10 1wynA12 LEU 124 HB2 0.02 -0.06 0.01 -0.04 1.64 1.56 1wynA12 LEU 124 HB3 0.02 -0.05 0.07 -0.04 1.64 1.64 1wynA12 LEU 124 HG 0.02 0.31 0.25 -0.04 1.64 2.18 1wynA12 LEU 124 HD13 0.01 -0.04 0.05 -0.04 0.93 0.90 1wynA12 LEU 124 HD23 0.03 -0.05 0.14 -0.04 0.89 0.96 1wynA12 GLN 125 H 0.02 0.21 0.26 -0.55 8.47 8.42 1wynA12 GLN 125 HA 0.01 0.16 0.76 -0.75 4.36 4.54 1wynA12 GLN 125 HB2 0.02 -0.06 0.18 -0.04 2.15 2.25 1wynA12 GLN 125 HB3 0.01 -0.10 0.01 -0.04 2.02 1.89 1wynA12 GLN 125 HG2 0.02 -0.00 -0.00 -0.04 2.40 2.37 1wynA12 GLN 125 HG3 0.03 0.35 -0.02 -0.04 2.39 2.71 1wynA12 GLN 125 HE21 0.03 0.20 0.11 -0.04 6.97 7.27 1wynA12 GLN 125 HE22 0.03 -0.11 0.04 -0.04 7.69 7.61 1wynA12 SER 126 H 0.01 0.26 0.10 -0.55 8.46 8.28 1wynA12 SER 126 HA 0.01 0.12 0.49 -0.75 4.49 4.35 1wynA12 SER 126 HB2 0.00 0.00 0.17 -0.04 3.95 4.08 1wynA12 SER 126 HB3 0.00 -0.03 0.22 -0.04 3.93 4.08 1wynA12 GLY 127 H 0.01 0.50 -0.77 -0.55 8.43 7.62 1wynA12 GLY 127 HA2 0.01 0.19 0.84 -0.51 4.01 4.53 1wynA12 GLY 127 HA3 0.01 -0.02 0.25 -0.51 4.01 3.73 1wynA12 VAL 128 H 0.01 0.13 0.12 -0.55 8.24 7.94 1wynA12 VAL 128 HA 0.01 0.15 0.85 -0.75 4.13 4.38 1wynA12 VAL 128 HB 0.01 -0.02 0.04 -0.04 2.12 2.11 1wynA12 VAL 128 HG13 0.01 -0.00 -0.04 -0.04 0.97 0.89 1wynA12 VAL 128 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 1wynA12 ASP 129 H 0.01 0.13 0.14 -0.55 8.40 8.14 1wynA12 ASP 129 HA 0.02 0.08 0.48 -0.75 4.63 4.46 1wynA12 ASP 129 HB2 0.02 0.00 0.06 -0.04 2.71 2.75 1wynA12 ASP 129 HB3 0.03 -0.06 0.03 -0.04 2.70 2.66 1wynA12 ILE 130 H 0.02 0.16 0.17 -0.55 8.25 8.04 1wynA12 ILE 130 HA 0.02 0.12 0.39 -0.75 4.18 3.96 1wynA12 ILE 130 HB 0.02 -0.10 0.13 -0.04 1.89 1.90 1wynA12 ILE 130 HG12 0.02 0.03 0.07 -0.04 1.49 1.56 1wynA12 ILE 130 HG13 0.02 0.07 0.09 -0.04 1.21 1.34 1wynA12 ILE 130 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 1wynA12 ILE 130 HD13 0.02 0.02 0.10 -0.04 0.88 0.98 1wynA12 GLY 131 H 0.04 0.07 -0.17 -0.55 8.43 7.83 1wynA12 GLY 131 HA2 0.05 0.04 0.28 -0.51 4.01 3.87 1wynA12 GLY 131 HA3 0.05 0.28 0.85 -0.51 4.01 4.68 1wynA12 VAL 132 H 0.05 0.17 -0.15 -0.55 8.24 7.76 1wynA12 VAL 132 HA 0.10 0.13 0.50 -0.75 4.13 4.11 1wynA12 VAL 132 HB 0.02 0.00 0.20 -0.04 2.12 2.29 1wynA12 VAL 132 HG13 -0.02 0.04 0.13 -0.04 0.97 1.09 1wynA12 VAL 132 HG23 0.04 0.02 0.02 -0.04 0.95 0.99 1wynA12 LYS 133 H 0.13 0.60 -0.03 -0.55 8.42 8.56 1wynA12 LYS 133 HA -0.01 0.24 0.85 -0.75 4.32 4.65 1wynA12 LYS 133 HB2 0.04 -0.08 -0.15 -0.04 1.87 1.64 1wynA12 LYS 133 HB3 0.07 -0.03 0.04 -0.04 1.79 1.84 1wynA12 LYS 133 HG2 0.03 -0.00 -0.06 -0.04 1.46 1.39 1wynA12 LYS 133 HG3 0.03 0.04 -0.23 -0.04 1.46 1.26 1wynA12 LYS 133 HD2 0.01 0.03 0.03 -0.04 1.69 1.71 1wynA12 LYS 133 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1wynA12 LYS 133 HE2 0.02 0.04 -0.00 -0.04 2.99 3.01 1wynA12 LYS 133 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1wynA12 TYR 134 H 0.24 0.12 0.17 -0.55 8.29 8.27 1wynA12 TYR 134 HA 0.00 0.05 0.36 -0.75 4.56 4.22 1wynA12 TYR 134 HB2 0.00 0.02 0.10 -0.04 3.06 3.14 1wynA12 TYR 134 HB3 0.00 -0.00 0.20 -0.04 2.98 3.14 1wynA12 TYR 134 HD2 0.00 0.03 -0.01 -0.04 7.15 7.13 1wynA12 TYR 134 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 1wynA12 SER 135 H -1.04 0.05 -0.41 -0.55 8.46 6.51 1wynA12 SER 135 HA -0.32 0.17 0.71 -0.75 4.49 4.30 1wynA12 SER 135 HB2 -0.93 -0.03 -0.27 -0.04 3.95 2.68 1wynA12 SER 135 HB3 -0.88 -0.04 -0.13 -0.04 3.93 2.84 1wynA12 GLU 136 H -0.16 0.19 0.07 -0.55 8.60 8.15 1wynA12 GLU 136 HA -0.11 0.16 0.65 -0.75 4.29 4.24 1wynA12 GLU 136 HB2 -0.07 0.06 0.18 -0.04 2.09 2.22 1wynA12 GLU 136 HB3 -0.05 -0.29 0.08 -0.04 1.99 1.70 1wynA12 GLU 136 HG2 -0.05 0.06 0.05 -0.04 2.34 2.36 1wynA12 GLU 136 HG3 -0.07 0.11 -0.04 -0.04 2.34 2.30 1wynA12 LYS 137 H -0.06 0.19 0.18 -0.55 8.42 8.18 1wynA12 LYS 137 HA -0.03 0.10 0.31 -0.75 4.32 3.95 1wynA12 LYS 137 HB2 -0.02 0.04 0.18 -0.04 1.87 2.03 1wynA12 LYS 137 HB3 -0.02 -0.08 0.12 -0.04 1.79 1.78 1wynA12 LYS 137 HG2 -0.01 0.02 -0.10 -0.04 1.46 1.33 1wynA12 LYS 137 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 1wynA12 LYS 137 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 1wynA12 LYS 137 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.64 1wynA12 LYS 137 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1wynA12 LYS 137 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1wynA12 GLN 138 H -0.03 -0.01 -0.12 -0.55 8.47 7.77 1wynA12 GLN 138 HA -0.02 0.25 0.75 -0.75 4.36 4.59 1wynA12 GLN 138 HB2 -0.01 -0.04 0.04 -0.04 2.15 2.09 1wynA12 GLN 138 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 1wynA12 GLN 138 HG2 -0.02 -0.17 -0.06 -0.04 2.40 2.12 1wynA12 GLN 138 HG3 -0.01 0.09 -0.02 -0.04 2.39 2.40 1wynA12 GLN 138 HE21 -0.01 0.04 0.01 -0.04 6.97 6.98 1wynA12 GLN 138 HE22 -0.01 0.04 0.03 -0.04 7.69 7.71 1wynA12 GLU 139 H -0.04 -0.12 -0.25 -0.55 8.60 7.65 1wynA12 GLU 139 HA -0.04 -0.00 0.28 -0.75 4.29 3.78 1wynA12 GLU 139 HB2 -0.06 0.18 -0.06 -0.04 2.09 2.11 1wynA12 GLU 139 HB3 -0.03 0.12 -0.05 -0.04 1.99 1.99 1wynA12 GLU 139 HG2 -0.04 0.00 0.04 -0.04 2.34 2.31 1wynA12 GLU 139 HG3 -0.03 0.05 0.08 -0.04 2.34 2.41 1wynA12 ARG 140 H -0.02 -0.04 -0.29 -0.55 8.46 7.56 1wynA12 ARG 140 HA -0.01 -0.04 0.13 -0.75 4.34 3.67 1wynA12 ARG 140 HB2 -0.02 0.13 -0.09 -0.04 1.90 1.89 1wynA12 ARG 140 HB3 -0.01 0.02 0.09 -0.04 1.80 1.85 1wynA12 ARG 140 HG2 -0.02 -0.15 -0.08 -0.04 1.67 1.38 1wynA12 ARG 140 HG3 -0.02 0.06 -0.06 -0.04 1.67 1.61 1wynA12 ARG 140 HD2 -0.01 0.05 0.00 -0.04 3.22 3.22 1wynA12 ARG 140 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.17 1wynA12 SER 141 H -0.01 0.19 -0.43 -0.55 8.46 7.65 1wynA12 SER 141 HA -0.01 0.13 0.67 -0.75 4.49 4.52 1wynA12 SER 141 HB2 -0.01 0.22 0.09 -0.04 3.95 4.21 1wynA12 SER 141 HB3 -0.01 -0.14 0.08 -0.04 3.93 3.82 1wynA12 GLY 142 H -0.01 -0.05 -0.07 -0.55 8.43 7.76 1wynA12 GLY 142 HA2 -0.01 0.15 0.61 -0.51 4.01 4.26 1wynA12 GLY 142 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.83 1wynA12 PRO 143 HA -0.01 0.08 0.44 -0.51 4.44 4.45 1wynA12 PRO 143 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.24 1wynA12 PRO 143 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1wynA12 PRO 143 HG2 -0.00 0.01 0.13 -0.04 2.03 2.12 1wynA12 PRO 143 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 1wynA12 PRO 143 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 1wynA12 PRO 143 HD3 -0.00 0.13 0.16 -0.04 3.65 3.90 1wynA12 SER 144 H -0.01 0.25 0.18 -0.55 8.46 8.34 1wynA12 SER 144 HA -0.01 0.12 0.77 -0.75 4.49 4.62 1wynA12 SER 144 HB2 -0.01 -0.10 0.11 -0.04 3.95 3.91 1wynA12 SER 144 HB3 -0.01 0.01 -0.22 -0.04 3.93 3.66 1wynA12 SER 145 H -0.01 0.15 0.13 -0.55 8.46 8.18 1wynA12 SER 145 HA -0.01 0.06 0.34 -0.75 4.49 4.13 1wynA12 SER 145 HB2 -0.01 0.17 0.03 -0.04 3.95 4.10 1wynA12 SER 145 HB3 -0.02 -0.00 0.19 -0.04 3.93 4.07 1wynA12 GLY 146 H -0.01 -0.01 -0.28 -0.55 8.43 7.59 1wynA12 GLY 146 HA2 -0.01 0.24 0.61 -0.51 4.01 4.34 1wynA12 GLY 146 HA3 -0.01 0.04 0.01 -0.51 4.01 3.54