============================================================================= 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. PHE 4 1.000 8.165 -8.356 -4.289 -99.200 -91.000 TRP 8 1.040 9.319 -1.433 -3.390 -99.200 -91.000 TRP6 8 1.020 7.240 -2.428 -4.055 -99.200 -91.000 PHE 16 1.000 -0.158 10.950 -11.127 -99.200 -91.000 TYR 19 0.840 -6.550 2.970 -10.635 -99.200 -91.000 PHE 27 1.000 -7.011 11.652 -0.396 -99.200 -91.000 PHE 57 1.000 -0.862 12.357 -0.211 -99.200 -91.000 PHE 64 1.000 1.321 -7.251 0.694 -99.200 -91.000 PHE 70 1.000 -5.285 -9.255 4.201 -99.200 -91.000 HIS 93 0.900 -3.224 -5.655 -1.673 -99.200 -91.000 TRP 97 1.040 -14.561 -1.224 -4.552 -99.200 -91.000 TRP6 97 1.020 -12.320 -0.464 -4.928 -99.200 -91.000 HIS 119 0.900 -12.240 1.738 -10.780 -99.200 -91.000 TYR 128 0.840 6.217 2.424 -6.396 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bwyA12 VAL 1 HA -0.05 -0.07 0.17 -0.75 4.13 3.43 1bwyA12 VAL 1 HB 0.08 0.03 0.02 -0.04 2.12 2.22 1bwyA12 VAL 1 HG13 -0.01 0.03 0.01 -0.04 0.97 0.95 1bwyA12 VAL 1 HG23 0.07 0.02 -0.06 -0.04 0.95 0.93 1bwyA12 ASP 2 H -0.12 0.23 0.04 -0.55 8.40 8.00 1bwyA12 ASP 2 HA -0.09 0.03 0.36 -0.75 4.63 4.18 1bwyA12 ASP 2 HB2 -0.09 0.03 0.20 -0.04 2.71 2.82 1bwyA12 ASP 2 HB3 -0.06 0.02 0.15 -0.04 2.70 2.77 1bwyA12 ALA 3 H -0.28 0.49 0.18 -0.55 8.40 8.26 1bwyA12 ALA 3 HA -0.15 0.12 0.53 -0.75 4.34 4.09 1bwyA12 ALA 3 HB3 -0.48 0.01 -0.17 -0.04 1.41 0.73 1bwyA12 PHE 4 H -0.79 0.22 0.05 -0.55 8.34 7.27 1bwyA12 PHE 4 HA 0.39 0.03 0.21 -0.75 4.62 4.50 1bwyA12 PHE 4 HB2 0.19 -0.01 0.11 -0.04 3.15 3.40 1bwyA12 PHE 4 HB3 0.49 0.01 -0.08 -0.04 3.06 3.44 1bwyA12 PHE 4 HD2 0.06 0.01 -0.09 -0.04 7.28 7.22 1bwyA12 PHE 4 HE2 0.02 -0.05 -0.08 -0.04 7.38 7.24 1bwyA12 PHE 4 HZ 0.06 -0.05 -0.05 -0.04 7.32 7.24 1bwyA12 VAL 5 H 0.17 0.09 -0.01 -0.55 8.24 7.94 1bwyA12 VAL 5 HA 0.11 -0.14 0.43 -0.75 4.13 3.78 1bwyA12 VAL 5 HB 0.04 0.05 -0.02 -0.04 2.12 2.15 1bwyA12 VAL 5 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.95 1bwyA12 VAL 5 HG23 0.02 0.01 0.07 -0.04 0.95 1.01 1bwyA12 GLY 6 H 0.10 0.57 0.28 -0.55 8.43 8.83 1bwyA12 GLY 6 HA2 0.04 -0.07 0.25 -0.51 4.01 3.72 1bwyA12 GLY 6 HA3 0.09 0.10 0.87 -0.51 4.01 4.56 1bwyA12 THR 7 H 0.15 0.14 0.24 -0.55 8.28 8.27 1bwyA12 THR 7 HA -0.03 0.17 0.86 -0.75 4.39 4.63 1bwyA12 THR 7 HB 0.09 -0.10 0.08 -0.04 4.32 4.34 1bwyA12 THR 7 HG23 0.04 0.00 -0.18 -0.04 1.22 1.05 1bwyA12 TRP 8 H 0.01 0.77 0.38 -0.55 7.97 8.59 1bwyA12 TRP 8 HA 0.02 0.08 0.90 -0.75 4.62 4.87 1bwyA12 TRP 8 HB2 -0.48 -0.05 0.10 -0.04 3.23 2.76 1bwyA12 TRP 8 HB3 -0.27 -0.03 -0.08 -0.04 3.23 2.81 1bwyA12 TRP 8 HD1 -0.01 -0.07 -0.53 -0.04 7.22 6.56 1bwyA12 TRP 8 HE1 0.09 0.51 -0.00 -0.04 10.20 10.76 1bwyA12 TRP 8 HE3 -1.23 -0.02 -0.14 -0.04 7.59 6.15 1bwyA12 TRP 8 HZ2 0.05 -0.07 -0.11 -0.04 7.44 7.27 1bwyA12 TRP 8 HZ3 -0.22 0.01 -0.17 -0.04 7.13 6.70 1bwyA12 TRP 8 HH2 -0.28 -0.02 -0.16 -0.04 7.19 6.68 1bwyA12 LYS 9 H 0.29 0.79 0.42 -0.55 8.42 9.36 1bwyA12 LYS 9 HA 0.23 0.15 0.93 -0.75 4.32 4.87 1bwyA12 LYS 9 HB2 0.13 -0.07 0.07 -0.04 1.87 1.96 1bwyA12 LYS 9 HB3 0.12 0.01 0.18 -0.04 1.79 2.06 1bwyA12 LYS 9 HG2 0.07 0.14 -0.08 -0.04 1.46 1.55 1bwyA12 LYS 9 HG3 0.08 0.03 0.03 -0.04 1.46 1.56 1bwyA12 LYS 9 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.67 1bwyA12 LYS 9 HD3 0.05 -0.03 -0.02 -0.04 1.68 1.64 1bwyA12 LYS 9 HE2 0.03 0.03 -0.02 -0.04 2.99 2.98 1bwyA12 LYS 9 HE3 0.04 0.03 -0.02 -0.04 2.99 3.00 1bwyA12 LEU 10 H 0.13 0.49 0.25 -0.55 8.37 8.69 1bwyA12 LEU 10 HA -0.32 0.00 0.61 -0.75 4.35 3.89 1bwyA12 LEU 10 HB2 -0.41 -0.01 0.07 -0.04 1.64 1.25 1bwyA12 LEU 10 HB3 -0.16 0.05 0.14 -0.04 1.64 1.63 1bwyA12 LEU 10 HG -0.48 0.08 0.12 -0.04 1.64 1.32 1bwyA12 LEU 10 HD13 -0.48 -0.03 -0.06 -0.04 0.93 0.33 1bwyA12 LEU 10 HD23 -0.26 -0.01 -0.06 -0.04 0.89 0.52 1bwyA12 VAL 11 H -0.15 0.63 0.34 -0.55 8.24 8.51 1bwyA12 VAL 11 HA -0.08 0.10 0.60 -0.75 4.13 4.00 1bwyA12 VAL 11 HB -0.01 0.14 -0.24 -0.04 2.12 1.97 1bwyA12 VAL 11 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 1bwyA12 VAL 11 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.89 1bwyA12 ASP 12 H -0.16 0.39 0.23 -0.55 8.40 8.31 1bwyA12 ASP 12 HA -0.06 0.13 0.40 -0.75 4.63 4.35 1bwyA12 ASP 12 HB2 -0.06 0.17 -0.00 -0.04 2.71 2.77 1bwyA12 ASP 12 HB3 -0.08 -0.11 0.16 -0.04 2.70 2.63 1bwyA12 SER 13 H -0.01 0.18 0.12 -0.55 8.46 8.20 1bwyA12 SER 13 HA -0.08 0.09 0.67 -0.75 4.49 4.41 1bwyA12 SER 13 HB2 -0.12 0.16 -0.25 -0.04 3.95 3.71 1bwyA12 SER 13 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 1bwyA12 LYS 14 H 0.14 0.24 0.08 -0.55 8.42 8.33 1bwyA12 LYS 14 HA 0.09 0.15 0.96 -0.75 4.32 4.77 1bwyA12 LYS 14 HB2 0.04 0.19 0.25 -0.04 1.87 2.31 1bwyA12 LYS 14 HB3 0.04 0.03 0.12 -0.04 1.79 1.94 1bwyA12 LYS 14 HG2 0.04 0.07 -0.03 -0.04 1.46 1.49 1bwyA12 LYS 14 HG3 0.03 -0.21 -0.12 -0.04 1.46 1.12 1bwyA12 LYS 14 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1bwyA12 LYS 14 HD3 0.01 0.21 0.12 -0.04 1.68 1.98 1bwyA12 LYS 14 HE2 0.02 -0.02 0.06 -0.04 2.99 3.00 1bwyA12 LYS 14 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1bwyA12 ASN 15 H 0.01 0.25 0.13 -0.55 8.53 8.37 1bwyA12 ASN 15 HA -0.13 -0.01 0.34 -0.75 4.76 4.21 1bwyA12 ASN 15 HB2 0.02 0.20 -0.05 -0.04 2.88 3.01 1bwyA12 ASN 15 HB3 0.02 -0.07 0.12 -0.04 2.79 2.83 1bwyA12 ASN 15 HD21 0.04 0.62 0.21 -0.04 7.03 7.86 1bwyA12 ASN 15 HD22 0.02 -0.02 0.07 -0.04 7.74 7.77 1bwyA12 PHE 16 H -0.46 0.06 -0.38 -0.55 8.34 7.01 1bwyA12 PHE 16 HA -0.09 0.21 0.35 -0.75 4.62 4.34 1bwyA12 PHE 16 HB2 -0.08 0.07 -0.06 -0.04 3.15 3.04 1bwyA12 PHE 16 HB3 -0.08 0.10 -0.10 -0.04 3.06 2.93 1bwyA12 PHE 16 HD2 -0.05 -0.04 -0.28 -0.04 7.28 6.88 1bwyA12 PHE 16 HE2 -0.04 -0.07 -0.12 -0.04 7.38 7.11 1bwyA12 PHE 16 HZ -0.03 0.00 -0.07 -0.04 7.32 7.18 1bwyA12 ASP 17 H -1.75 0.02 -0.06 -0.55 8.40 6.06 1bwyA12 ASP 17 HA -0.22 0.14 0.60 -0.75 4.63 4.39 1bwyA12 ASP 17 HB2 -0.23 0.14 0.06 -0.04 2.71 2.64 1bwyA12 ASP 17 HB3 -0.24 -0.07 0.10 -0.04 2.70 2.45 1bwyA12 ASP 18 H -0.38 -0.01 -0.16 -0.55 8.40 7.31 1bwyA12 ASP 18 HA -0.11 0.15 0.26 -0.75 4.63 4.18 1bwyA12 ASP 18 HB2 -0.11 0.04 0.06 -0.04 2.71 2.66 1bwyA12 ASP 18 HB3 -0.12 -0.12 -0.00 -0.04 2.70 2.42 1bwyA12 TYR 19 H 0.03 0.42 -0.33 -0.55 8.29 7.87 1bwyA12 TYR 19 HA -0.02 0.02 0.20 -0.75 4.56 4.01 1bwyA12 TYR 19 HB2 -0.02 0.12 0.02 -0.04 3.06 3.14 1bwyA12 TYR 19 HB3 -0.04 0.06 0.05 -0.04 2.98 3.01 1bwyA12 TYR 19 HD2 0.02 -0.05 -0.38 -0.04 7.15 6.71 1bwyA12 TYR 19 HE2 0.08 -0.00 -0.17 -0.04 6.85 6.72 1bwyA12 MET 20 H 0.04 0.32 -0.44 -0.55 8.47 7.84 1bwyA12 MET 20 HA -0.01 0.06 0.43 -0.75 4.52 4.25 1bwyA12 MET 20 HB2 -0.09 0.09 0.15 -0.04 2.15 2.25 1bwyA12 MET 20 HB3 -0.16 -0.15 -0.29 -0.04 2.03 1.39 1bwyA12 MET 20 HG2 0.05 -0.02 -0.08 -0.04 2.63 2.55 1bwyA12 MET 20 HG3 0.12 0.04 0.00 -0.04 2.56 2.68 1bwyA12 MET 20 HE3 0.03 -0.01 -0.13 -0.04 2.10 1.94 1bwyA12 LYS 21 H -0.11 0.70 -0.19 -0.55 8.42 8.26 1bwyA12 LYS 21 HA -0.16 -0.10 0.43 -0.75 4.32 3.74 1bwyA12 LYS 21 HB2 -0.13 -0.08 -0.01 -0.04 1.87 1.61 1bwyA12 LYS 21 HB3 -0.10 0.05 0.10 -0.04 1.79 1.79 1bwyA12 LYS 21 HG2 -0.08 0.03 0.05 -0.04 1.46 1.42 1bwyA12 LYS 21 HG3 -0.10 0.15 -0.02 -0.04 1.46 1.45 1bwyA12 LYS 21 HD2 -0.06 0.06 -0.02 -0.04 1.69 1.63 1bwyA12 LYS 21 HD3 -0.08 -0.11 -0.04 -0.04 1.68 1.41 1bwyA12 LYS 21 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 1bwyA12 LYS 21 HE3 -0.07 -0.07 0.01 -0.04 2.99 2.82 1bwyA12 SER 22 H -0.15 0.14 -0.72 -0.55 8.46 7.18 1bwyA12 SER 22 HA -0.09 0.07 0.44 -0.75 4.49 4.15 1bwyA12 SER 22 HB2 -0.05 -0.05 -0.02 -0.04 3.95 3.79 1bwyA12 SER 22 HB3 -0.06 0.12 -0.07 -0.04 3.93 3.88 1bwyA12 LEU 23 H -0.24 0.58 0.13 -0.55 8.37 8.30 1bwyA12 LEU 23 HA -0.42 0.04 0.58 -0.75 4.35 3.79 1bwyA12 LEU 23 HB2 -0.22 0.18 0.18 -0.04 1.64 1.74 1bwyA12 LEU 23 HB3 -0.18 -0.01 -0.06 -0.04 1.64 1.35 1bwyA12 LEU 23 HG -0.30 0.04 -0.01 -0.04 1.64 1.33 1bwyA12 LEU 23 HD13 -0.59 0.00 -0.02 -0.04 0.93 0.28 1bwyA12 LEU 23 HD23 0.18 -0.01 -0.13 -0.04 0.89 0.88 1bwyA12 GLY 24 H -0.21 0.26 0.11 -0.55 8.43 8.05 1bwyA12 GLY 24 HA2 -0.15 -0.03 0.19 -0.51 4.01 3.51 1bwyA12 GLY 24 HA3 -0.18 0.20 0.74 -0.51 4.01 4.27 1bwyA12 VAL 25 H -0.28 0.35 0.32 -0.55 8.24 8.08 1bwyA12 VAL 25 HA -1.05 0.17 0.60 -0.75 4.13 3.10 1bwyA12 VAL 25 HB -0.10 0.41 0.07 -0.04 2.12 2.46 1bwyA12 VAL 25 HG13 -0.11 -0.03 -0.23 -0.04 0.97 0.56 1bwyA12 VAL 25 HG23 -0.07 -0.06 0.02 -0.04 0.95 0.80 1bwyA12 GLY 26 H -0.35 0.24 -0.37 -0.55 8.43 7.40 1bwyA12 GLY 26 HA2 -0.27 0.06 0.33 -0.51 4.01 3.62 1bwyA12 GLY 26 HA3 -0.21 0.07 0.18 -0.51 4.01 3.54 1bwyA12 PHE 27 H -0.92 0.69 -0.27 -0.55 8.34 7.29 1bwyA12 PHE 27 HA -0.04 0.09 -0.02 -0.75 4.62 3.89 1bwyA12 PHE 27 HB2 -0.10 -0.13 0.09 -0.04 3.15 2.97 1bwyA12 PHE 27 HB3 -0.01 0.07 -0.04 -0.04 3.06 3.04 1bwyA12 PHE 27 HD2 0.04 -0.07 -0.01 -0.04 7.28 7.19 1bwyA12 PHE 27 HE2 0.14 0.02 0.02 -0.04 7.38 7.52 1bwyA12 PHE 27 HZ 0.06 0.16 0.17 -0.04 7.32 7.67 1bwyA12 ALA 28 H -0.04 0.01 0.02 -0.55 8.40 7.84 1bwyA12 ALA 28 HA 0.01 0.22 0.49 -0.75 4.34 4.30 1bwyA12 ALA 28 HB3 -0.08 -0.06 0.06 -0.04 1.41 1.29 1bwyA12 THR 29 H -0.07 -0.04 -0.24 -0.55 8.28 7.37 1bwyA12 THR 29 HA -0.08 -0.16 0.32 -0.75 4.39 3.72 1bwyA12 THR 29 HB -0.03 0.20 0.06 -0.04 4.32 4.50 1bwyA12 THR 29 HG23 -0.08 -0.03 -0.07 -0.04 1.22 1.00 1bwyA12 ARG 30 H -0.03 0.03 0.08 -0.55 8.46 7.99 1bwyA12 ARG 30 HA 0.21 -0.04 0.25 -0.75 4.34 4.01 1bwyA12 ARG 30 HB2 0.01 -0.06 -0.05 -0.04 1.90 1.75 1bwyA12 ARG 30 HB3 0.02 0.22 0.08 -0.04 1.80 2.08 1bwyA12 ARG 30 HG2 0.06 0.05 0.14 -0.04 1.67 1.88 1bwyA12 ARG 30 HG3 0.13 -0.07 0.06 -0.04 1.67 1.74 1bwyA12 ARG 30 HD2 0.02 -0.04 0.02 -0.04 3.22 3.18 1bwyA12 ARG 30 HD3 0.02 0.06 0.03 -0.04 3.22 3.29 1bwyA12 GLN 31 H 0.07 -0.18 -0.47 -0.55 8.47 7.35 1bwyA12 GLN 31 HA 0.02 0.12 0.44 -0.75 4.36 4.19 1bwyA12 GLN 31 HB2 -0.02 -0.01 -0.08 -0.04 2.15 2.00 1bwyA12 GLN 31 HB3 0.01 0.13 0.10 -0.04 2.02 2.21 1bwyA12 GLN 31 HG2 0.01 0.25 -0.60 -0.04 2.40 2.02 1bwyA12 GLN 31 HG3 -0.02 -0.24 -0.55 -0.04 2.39 1.55 1bwyA12 GLN 31 HE21 -0.01 0.64 0.09 -0.04 6.97 7.66 1bwyA12 GLN 31 HE22 0.00 -0.06 0.04 -0.04 7.69 7.63 1bwyA12 VAL 32 H -0.06 0.15 -0.06 -0.55 8.24 7.72 1bwyA12 VAL 32 HA -0.46 0.16 0.27 -0.75 4.13 3.34 1bwyA12 VAL 32 HB -0.24 -0.15 0.11 -0.04 2.12 1.80 1bwyA12 VAL 32 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.86 1bwyA12 VAL 32 HG23 -0.75 0.06 0.01 -0.04 0.95 0.23 1bwyA12 GLY 33 H 0.11 -0.06 -0.48 -0.55 8.43 7.46 1bwyA12 GLY 33 HA2 0.03 0.24 0.78 -0.51 4.01 4.55 1bwyA12 GLY 33 HA3 0.03 0.02 0.27 -0.51 4.01 3.82 1bwyA12 ASN 34 H -0.06 0.33 0.01 -0.55 8.53 8.27 1bwyA12 ASN 34 HA -0.20 0.18 0.41 -0.75 4.76 4.39 1bwyA12 ASN 34 HB2 -0.17 0.08 0.01 -0.04 2.88 2.76 1bwyA12 ASN 34 HB3 -0.57 0.10 -0.01 -0.04 2.79 2.27 1bwyA12 ASN 34 HD21 0.04 0.20 -0.43 -0.04 7.03 6.81 1bwyA12 ASN 34 HD22 -0.02 0.11 -0.30 -0.04 7.74 7.49 1bwyA12 MET 35 H -0.02 0.34 0.23 -0.55 8.47 8.48 1bwyA12 MET 35 HA -0.01 0.18 0.64 -0.75 4.52 4.58 1bwyA12 MET 35 HB2 0.01 0.03 0.17 -0.04 2.15 2.32 1bwyA12 MET 35 HB3 0.01 -0.10 0.17 -0.04 2.03 2.07 1bwyA12 MET 35 HG2 0.02 -0.01 0.00 -0.04 2.63 2.60 1bwyA12 MET 35 HG3 0.02 0.05 -0.18 -0.04 2.56 2.41 1bwyA12 MET 35 HE3 0.01 0.00 -0.01 -0.04 2.10 2.07 1bwyA12 THR 36 H 0.03 0.10 0.01 -0.55 8.28 7.87 1bwyA12 THR 36 HA 0.06 0.11 0.27 -0.75 4.39 4.07 1bwyA12 THR 36 HB 0.14 -0.02 0.01 -0.04 4.32 4.41 1bwyA12 THR 36 HG23 0.22 -0.03 -0.14 -0.04 1.22 1.23 1bwyA12 LYS 37 H 0.02 -0.15 -0.58 -0.55 8.42 7.16 1bwyA12 LYS 37 HA -0.01 0.04 0.18 -0.75 4.32 3.78 1bwyA12 LYS 37 HB2 0.03 0.11 0.34 -0.04 1.87 2.30 1bwyA12 LYS 37 HB3 0.02 -0.01 0.04 -0.04 1.79 1.80 1bwyA12 LYS 37 HG2 0.01 0.13 -0.49 -0.04 1.46 1.07 1bwyA12 LYS 37 HG3 0.01 -0.06 -0.06 -0.04 1.46 1.31 1bwyA12 LYS 37 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.59 1bwyA12 LYS 37 HD3 -0.02 -0.01 -0.20 -0.04 1.68 1.41 1bwyA12 LYS 37 HE2 -0.00 0.11 0.02 -0.04 2.99 3.08 1bwyA12 LYS 37 HE3 -0.01 -0.10 0.00 -0.04 2.99 2.85 1bwyA12 PRO 38 HA 0.10 0.22 0.56 -0.51 4.44 4.81 1bwyA12 PRO 38 HB2 0.12 0.02 -0.04 -0.04 2.28 2.34 1bwyA12 PRO 38 HB3 0.17 0.00 0.11 -0.04 2.02 2.26 1bwyA12 PRO 38 HG2 -0.03 0.01 0.09 -0.04 2.03 2.06 1bwyA12 PRO 38 HG3 -0.00 -0.04 0.07 -0.04 2.03 2.02 1bwyA12 PRO 38 HD2 -0.04 0.18 0.04 -0.04 3.68 3.81 1bwyA12 PRO 38 HD3 0.01 -0.12 -0.01 -0.04 3.65 3.49 1bwyA12 THR 39 H 0.08 0.76 0.44 -0.55 8.28 9.01 1bwyA12 THR 39 HA 0.19 0.18 1.01 -0.75 4.39 5.01 1bwyA12 THR 39 HB 0.05 0.02 0.17 -0.04 4.32 4.51 1bwyA12 THR 39 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.08 1bwyA12 THR 40 H 0.12 0.80 0.32 -0.55 8.28 8.98 1bwyA12 THR 40 HA -0.09 0.17 1.05 -0.75 4.39 4.77 1bwyA12 THR 40 HB -0.24 -0.01 0.11 -0.04 4.32 4.14 1bwyA12 THR 40 HG23 -0.49 -0.01 -0.19 -0.04 1.22 0.49 1bwyA12 ILE 41 H -0.15 0.64 0.37 -0.55 8.25 8.56 1bwyA12 ILE 41 HA -0.20 0.21 1.00 -0.75 4.18 4.43 1bwyA12 ILE 41 HB -0.09 -0.03 0.24 -0.04 1.89 1.97 1bwyA12 ILE 41 HG12 -0.04 0.03 -0.04 -0.04 1.49 1.40 1bwyA12 ILE 41 HG13 -0.05 -0.04 -0.03 -0.04 1.21 1.04 1bwyA12 ILE 41 HG23 -0.07 0.00 -0.12 -0.04 0.93 0.70 1bwyA12 ILE 41 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.79 1bwyA12 ILE 42 H -0.38 0.83 0.32 -0.55 8.25 8.47 1bwyA12 ILE 42 HA -0.22 0.32 0.90 -0.75 4.18 4.42 1bwyA12 ILE 42 HB -1.09 0.05 0.00 -0.04 1.89 0.81 1bwyA12 ILE 42 HG12 -0.27 -0.01 -0.07 -0.04 1.49 1.10 1bwyA12 ILE 42 HG13 -0.68 -0.02 -0.48 -0.04 1.21 -0.01 1bwyA12 ILE 42 HG23 0.00 -0.04 -0.28 -0.04 0.93 0.58 1bwyA12 ILE 42 HD13 -1.35 -0.01 -0.17 -0.04 0.88 -0.69 1bwyA12 GLU 43 H -0.08 0.63 0.24 -0.55 8.60 8.85 1bwyA12 GLU 43 HA 0.03 0.06 0.94 -0.75 4.29 4.56 1bwyA12 GLU 43 HB2 -0.02 0.04 -0.06 -0.04 2.09 2.01 1bwyA12 GLU 43 HB3 -0.03 0.02 0.02 -0.04 1.99 1.95 1bwyA12 GLU 43 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.30 1bwyA12 GLU 43 HG3 -0.01 0.05 -0.11 -0.04 2.34 2.23 1bwyA12 VAL 44 H 0.02 0.17 0.14 -0.55 8.24 8.02 1bwyA12 VAL 44 HA -0.04 0.12 0.69 -0.75 4.13 4.14 1bwyA12 VAL 44 HB 0.02 0.17 -0.00 -0.04 2.12 2.26 1bwyA12 VAL 44 HG13 0.12 0.01 -0.04 -0.04 0.97 1.02 1bwyA12 VAL 44 HG23 0.01 -0.02 0.11 -0.04 0.95 1.01 1bwyA12 ASN 45 H -0.08 0.46 -0.03 -0.55 8.53 8.33 1bwyA12 ASN 45 HA -0.03 0.12 0.53 -0.75 4.76 4.63 1bwyA12 ASN 45 HB2 -0.08 -0.09 -0.18 -0.04 2.88 2.49 1bwyA12 ASN 45 HB3 -0.05 -0.00 0.11 -0.04 2.79 2.81 1bwyA12 ASN 45 HD21 -0.04 -0.00 -0.04 -0.04 7.03 6.91 1bwyA12 ASN 45 HD22 -0.04 0.02 -0.07 -0.04 7.74 7.61 1bwyA12 GLY 46 H -0.02 0.53 -0.51 -0.55 8.43 7.88 1bwyA12 GLY 46 HA2 -0.01 0.04 0.31 -0.51 4.01 3.83 1bwyA12 GLY 46 HA3 -0.02 0.02 0.39 -0.51 4.01 3.89 1bwyA12 ASP 47 H -0.03 0.37 0.45 -0.55 8.40 8.65 1bwyA12 ASP 47 HA -0.02 0.12 0.67 -0.75 4.63 4.65 1bwyA12 ASP 47 HB2 -0.02 0.01 0.08 -0.04 2.71 2.73 1bwyA12 ASP 47 HB3 -0.02 -0.02 0.11 -0.04 2.70 2.73 1bwyA12 THR 48 H -0.06 0.31 0.04 -0.55 8.28 8.02 1bwyA12 THR 48 HA -0.13 0.13 0.74 -0.75 4.39 4.38 1bwyA12 THR 48 HB -0.12 -0.01 0.11 -0.04 4.32 4.25 1bwyA12 THR 48 HG23 -0.10 0.00 -0.09 -0.04 1.22 0.99 1bwyA12 VAL 49 H -0.35 0.79 0.37 -0.55 8.24 8.50 1bwyA12 VAL 49 HA -0.19 -0.02 0.80 -0.75 4.13 3.96 1bwyA12 VAL 49 HB -0.20 0.08 -0.19 -0.04 2.12 1.77 1bwyA12 VAL 49 HG13 -1.09 -0.02 -0.25 -0.04 0.97 -0.43 1bwyA12 VAL 49 HG23 -0.25 0.02 -0.27 -0.04 0.95 0.40 1bwyA12 ILE 50 H -0.14 0.74 0.33 -0.55 8.25 8.64 1bwyA12 ILE 50 HA -0.00 0.20 1.17 -0.75 4.18 4.79 1bwyA12 ILE 50 HB -0.05 -0.06 -0.06 -0.04 1.89 1.68 1bwyA12 ILE 50 HG12 -0.00 0.07 -0.25 -0.04 1.49 1.27 1bwyA12 ILE 50 HG13 0.03 0.02 -0.25 -0.04 1.21 0.96 1bwyA12 ILE 50 HG23 -0.05 0.03 -0.01 -0.04 0.93 0.87 1bwyA12 ILE 50 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1bwyA12 ILE 51 H 0.13 0.75 0.41 -0.55 8.25 8.99 1bwyA12 ILE 51 HA -0.10 0.30 1.02 -0.75 4.18 4.64 1bwyA12 ILE 51 HB 0.11 -0.01 -0.03 -0.04 1.89 1.92 1bwyA12 ILE 51 HG12 -0.21 0.08 -0.10 -0.04 1.49 1.22 1bwyA12 ILE 51 HG13 -0.18 -0.01 -0.13 -0.04 1.21 0.85 1bwyA12 ILE 51 HG23 0.10 -0.02 0.02 -0.04 0.93 0.99 1bwyA12 ILE 51 HD13 -0.06 -0.03 -0.32 -0.04 0.88 0.43 1bwyA12 LYS 52 H -0.13 0.78 0.34 -0.55 8.42 8.86 1bwyA12 LYS 52 HA -0.03 0.16 0.83 -0.75 4.32 4.52 1bwyA12 LYS 52 HB2 -0.06 -0.03 0.19 -0.04 1.87 1.93 1bwyA12 LYS 52 HB3 -0.04 0.03 0.03 -0.04 1.79 1.76 1bwyA12 LYS 52 HG2 -0.02 0.07 -0.06 -0.04 1.46 1.41 1bwyA12 LYS 52 HG3 -0.04 0.00 -0.19 -0.04 1.46 1.19 1bwyA12 LYS 52 HD2 -0.03 0.00 -0.04 -0.04 1.69 1.58 1bwyA12 LYS 52 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.59 1bwyA12 LYS 52 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 1bwyA12 LYS 52 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.85 1bwyA12 THR 53 H -0.03 0.67 0.27 -0.55 8.28 8.63 1bwyA12 THR 53 HA -0.02 0.12 0.72 -0.75 4.39 4.46 1bwyA12 THR 53 HB -0.02 -0.18 0.29 -0.04 4.32 4.37 1bwyA12 THR 53 HG23 0.05 0.02 -0.07 -0.04 1.22 1.18 1bwyA12 GLN 54 H -0.02 0.65 0.46 -0.55 8.47 9.02 1bwyA12 GLN 54 HA -0.05 0.01 0.80 -0.75 4.36 4.37 1bwyA12 GLN 54 HB2 -0.01 0.03 0.14 -0.04 2.15 2.27 1bwyA12 GLN 54 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1bwyA12 GLN 54 HG2 -0.01 -0.00 0.00 -0.04 2.40 2.34 1bwyA12 GLN 54 HG3 -0.02 0.04 0.04 -0.04 2.39 2.41 1bwyA12 GLN 54 HE21 -0.04 -0.04 -0.13 -0.04 6.97 6.72 1bwyA12 GLN 54 HE22 -0.04 0.03 -0.03 -0.04 7.69 7.61 1bwyA12 SER 55 H -0.11 0.22 0.26 -0.55 8.46 8.28 1bwyA12 SER 55 HA -0.01 0.16 0.63 -0.75 4.49 4.52 1bwyA12 SER 55 HB2 -0.43 0.10 0.03 -0.04 3.95 3.61 1bwyA12 SER 55 HB3 -1.15 -0.19 0.11 -0.04 3.93 2.66 1bwyA12 THR 56 H -0.05 0.16 -0.05 -0.55 8.28 7.79 1bwyA12 THR 56 HA -0.08 0.12 0.49 -0.75 4.39 4.17 1bwyA12 THR 56 HB 0.09 -0.01 0.13 -0.04 4.32 4.48 1bwyA12 THR 56 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1bwyA12 PHE 57 H -0.39 0.09 -0.13 -0.55 8.34 7.36 1bwyA12 PHE 57 HA -0.02 0.11 0.38 -0.75 4.62 4.34 1bwyA12 PHE 57 HB2 0.00 0.01 0.07 -0.04 3.15 3.19 1bwyA12 PHE 57 HB3 0.03 0.17 0.14 -0.04 3.06 3.36 1bwyA12 PHE 57 HD2 0.06 0.05 -0.20 -0.04 7.28 7.15 1bwyA12 PHE 57 HE2 0.22 0.07 0.06 -0.04 7.38 7.69 1bwyA12 PHE 57 HZ 0.12 0.01 0.02 -0.04 7.32 7.43 1bwyA12 LYS 58 H -1.42 0.21 0.12 -0.55 8.42 6.78 1bwyA12 LYS 58 HA -0.20 0.11 0.45 -0.75 4.32 3.92 1bwyA12 LYS 58 HB2 -0.18 0.12 -0.06 -0.04 1.87 1.71 1bwyA12 LYS 58 HB3 0.07 -0.05 0.03 -0.04 1.79 1.80 1bwyA12 LYS 58 HG2 -0.05 0.02 -0.13 -0.04 1.46 1.26 1bwyA12 LYS 58 HG3 -0.12 0.03 0.11 -0.04 1.46 1.43 1bwyA12 LYS 58 HD2 0.18 -0.05 -0.08 -0.04 1.69 1.71 1bwyA12 LYS 58 HD3 0.04 -0.01 -0.11 -0.04 1.68 1.55 1bwyA12 LYS 58 HE2 -0.15 0.13 0.07 -0.04 2.99 3.00 1bwyA12 LYS 58 HE3 -0.20 -0.02 0.05 -0.04 2.99 2.77 1bwyA12 ASN 59 H -0.14 0.27 0.19 -0.55 8.53 8.30 1bwyA12 ASN 59 HA -0.16 0.22 0.88 -0.75 4.76 4.95 1bwyA12 ASN 59 HB2 -0.10 -0.02 0.05 -0.04 2.88 2.77 1bwyA12 ASN 59 HB3 -0.09 0.14 0.16 -0.04 2.79 2.96 1bwyA12 ASN 59 HD21 -0.08 0.04 0.11 -0.04 7.03 7.06 1bwyA12 ASN 59 HD22 -0.10 0.55 0.16 -0.04 7.74 8.30 1bwyA12 THR 60 H -0.04 0.39 0.33 -0.55 8.28 8.41 1bwyA12 THR 60 HA -0.01 0.15 0.78 -0.75 4.39 4.56 1bwyA12 THR 60 HB 0.02 0.02 -0.01 -0.04 4.32 4.31 1bwyA12 THR 60 HG23 0.03 -0.03 -0.16 -0.04 1.22 1.02 1bwyA12 GLU 61 H 0.01 0.29 0.23 -0.55 8.60 8.58 1bwyA12 GLU 61 HA 0.01 0.19 0.73 -0.75 4.29 4.46 1bwyA12 GLU 61 HB2 0.01 0.08 0.11 -0.04 2.09 2.24 1bwyA12 GLU 61 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01 1bwyA12 GLU 61 HG2 -0.00 -0.08 -0.07 -0.04 2.34 2.14 1bwyA12 GLU 61 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 1bwyA12 ILE 62 H 0.06 0.70 0.36 -0.55 8.25 8.82 1bwyA12 ILE 62 HA 0.11 0.10 0.73 -0.75 4.18 4.37 1bwyA12 ILE 62 HB 0.14 -0.06 -0.04 -0.04 1.89 1.89 1bwyA12 ILE 62 HG12 0.07 -0.13 -0.53 -0.04 1.49 0.86 1bwyA12 ILE 62 HG13 0.09 -0.04 -0.15 -0.04 1.21 1.07 1bwyA12 ILE 62 HG23 0.30 -0.00 -0.07 -0.04 0.93 1.11 1bwyA12 ILE 62 HD13 0.10 0.04 0.11 -0.04 0.88 1.09 1bwyA12 SER 63 H 0.15 0.19 0.23 -0.55 8.46 8.48 1bwyA12 SER 63 HA 0.09 0.16 1.02 -0.75 4.49 5.00 1bwyA12 SER 63 HB2 -0.03 0.04 0.06 -0.04 3.95 3.97 1bwyA12 SER 63 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1bwyA12 PHE 64 H -0.09 0.75 0.43 -0.55 8.34 8.88 1bwyA12 PHE 64 HA -0.12 0.12 0.53 -0.75 4.62 4.39 1bwyA12 PHE 64 HB2 0.32 -0.03 0.11 -0.04 3.15 3.50 1bwyA12 PHE 64 HB3 0.40 0.07 -0.23 -0.04 3.06 3.26 1bwyA12 PHE 64 HD2 0.12 -0.01 -0.28 -0.04 7.28 7.07 1bwyA12 PHE 64 HE2 0.00 -0.02 -0.25 -0.04 7.38 7.07 1bwyA12 PHE 64 HZ -0.06 -0.00 -0.21 -0.04 7.32 7.01 1bwyA12 LYS 65 H 0.31 0.30 0.16 -0.55 8.42 8.64 1bwyA12 LYS 65 HA -0.07 0.11 0.64 -0.75 4.32 4.24 1bwyA12 LYS 65 HB2 -0.09 0.02 -0.18 -0.04 1.87 1.58 1bwyA12 LYS 65 HB3 -0.03 -0.01 -0.12 -0.04 1.79 1.58 1bwyA12 LYS 65 HG2 0.02 -0.00 -0.44 -0.04 1.46 0.99 1bwyA12 LYS 65 HG3 -0.02 0.23 0.03 -0.04 1.46 1.66 1bwyA12 LYS 65 HD2 -0.05 -0.07 -0.21 -0.04 1.69 1.32 1bwyA12 LYS 65 HD3 -0.04 -0.01 -0.17 -0.04 1.68 1.42 1bwyA12 LYS 65 HE2 -0.00 0.04 -0.12 -0.04 2.99 2.87 1bwyA12 LYS 65 HE3 -0.01 0.11 -0.07 -0.04 2.99 2.99 1bwyA12 LEU 66 H 0.05 0.28 0.01 -0.55 8.37 8.17 1bwyA12 LEU 66 HA 0.16 0.03 0.24 -0.75 4.35 4.03 1bwyA12 LEU 66 HB2 0.11 -0.05 0.06 -0.04 1.64 1.71 1bwyA12 LEU 66 HB3 0.14 -0.00 -0.03 -0.04 1.64 1.71 1bwyA12 LEU 66 HG 0.05 0.04 0.10 -0.04 1.64 1.78 1bwyA12 LEU 66 HD13 0.06 0.00 0.07 -0.04 0.93 1.03 1bwyA12 LEU 66 HD23 0.06 0.01 -0.00 -0.04 0.89 0.92 1bwyA12 GLY 67 H 0.11 0.55 0.08 -0.55 8.43 8.62 1bwyA12 GLY 67 HA2 0.06 0.00 0.42 -0.51 4.01 3.98 1bwyA12 GLY 67 HA3 0.05 0.09 0.87 -0.51 4.01 4.50 1bwyA12 VAL 68 H 0.10 0.64 0.43 -0.55 8.24 8.86 1bwyA12 VAL 68 HA 0.07 0.11 0.78 -0.75 4.13 4.34 1bwyA12 VAL 68 HB 0.09 -0.07 0.04 -0.04 2.12 2.14 1bwyA12 VAL 68 HG13 0.00 0.02 -0.12 -0.04 0.97 0.84 1bwyA12 VAL 68 HG23 -0.01 0.01 -0.27 -0.04 0.95 0.63 1bwyA12 GLU 69 H 0.11 0.23 0.23 -0.55 8.60 8.62 1bwyA12 GLU 69 HA 0.06 0.29 1.07 -0.75 4.29 4.96 1bwyA12 GLU 69 HB2 0.03 -0.03 0.10 -0.04 2.09 2.15 1bwyA12 GLU 69 HB3 0.05 -0.01 0.17 -0.04 1.99 2.15 1bwyA12 GLU 69 HG2 -0.03 0.07 0.03 -0.04 2.34 2.37 1bwyA12 GLU 69 HG3 -0.01 -0.02 -0.00 -0.04 2.34 2.26 1bwyA12 PHE 70 H -0.11 0.72 0.34 -0.55 8.34 8.74 1bwyA12 PHE 70 HA 0.00 0.06 0.44 -0.75 4.62 4.37 1bwyA12 PHE 70 HB2 0.02 -0.04 0.20 -0.04 3.15 3.29 1bwyA12 PHE 70 HB3 0.01 0.11 -0.03 -0.04 3.06 3.11 1bwyA12 PHE 70 HD2 0.01 0.03 -0.23 -0.04 7.28 7.06 1bwyA12 PHE 70 HE2 0.05 -0.01 0.04 -0.04 7.38 7.42 1bwyA12 PHE 70 HZ 0.15 -0.01 0.10 -0.04 7.32 7.52 1bwyA12 ASP 71 H 0.15 0.14 0.20 -0.55 8.40 8.35 1bwyA12 ASP 71 HA -0.08 0.14 0.79 -0.75 4.63 4.73 1bwyA12 ASP 71 HB2 0.03 0.01 0.10 -0.04 2.71 2.82 1bwyA12 ASP 71 HB3 0.07 -0.01 0.14 -0.04 2.70 2.86 1bwyA12 GLU 72 H -0.08 0.83 0.35 -0.55 8.60 9.15 1bwyA12 GLU 72 HA 0.03 0.11 0.75 -0.75 4.29 4.43 1bwyA12 GLU 72 HB2 -0.29 0.02 -0.04 -0.04 2.09 1.74 1bwyA12 GLU 72 HB3 -0.11 0.05 0.06 -0.04 1.99 1.94 1bwyA12 GLU 72 HG2 0.06 -0.04 -0.13 -0.04 2.34 2.19 1bwyA12 GLU 72 HG3 0.07 0.01 -0.08 -0.04 2.34 2.30 1bwyA12 THR 73 H 0.05 0.19 0.00 -0.55 8.28 7.98 1bwyA12 THR 73 HA 0.04 0.22 0.94 -0.75 4.39 4.83 1bwyA12 THR 73 HB 0.04 -0.00 0.17 -0.04 4.32 4.49 1bwyA12 THR 73 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.09 1bwyA12 THR 74 H 0.04 0.85 0.15 -0.55 8.28 8.78 1bwyA12 THR 74 HA 0.04 0.17 0.74 -0.75 4.39 4.58 1bwyA12 THR 74 HB 0.05 0.12 -0.29 -0.04 4.32 4.17 1bwyA12 THR 74 HG23 0.06 0.01 -0.14 -0.04 1.22 1.11 1bwyA12 ALA 75 H 0.04 0.16 0.14 -0.55 8.40 8.19 1bwyA12 ALA 75 HA 0.04 0.17 0.37 -0.75 4.34 4.17 1bwyA12 ALA 75 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1bwyA12 ASP 76 H 0.07 -0.10 -0.22 -0.55 8.40 7.61 1bwyA12 ASP 76 HA 0.20 0.21 0.74 -0.75 4.63 5.03 1bwyA12 ASP 76 HB2 0.10 0.05 -0.07 -0.04 2.71 2.75 1bwyA12 ASP 76 HB3 0.15 0.03 -0.03 -0.04 2.70 2.80 1bwyA12 ASP 77 H 0.06 -0.06 -0.11 -0.55 8.40 7.75 1bwyA12 ASP 77 HA -0.04 0.27 0.60 -0.75 4.63 4.71 1bwyA12 ASP 77 HB2 0.11 -0.10 -0.06 -0.04 2.71 2.62 1bwyA12 ASP 77 HB3 0.19 0.06 -0.02 -0.04 2.70 2.89 1bwyA12 ARG 78 H 0.02 0.09 -0.33 -0.55 8.46 7.69 1bwyA12 ARG 78 HA -0.01 0.09 0.30 -0.75 4.34 3.97 1bwyA12 ARG 78 HB2 -0.15 0.20 0.02 -0.04 1.90 1.93 1bwyA12 ARG 78 HB3 -0.07 -0.15 0.20 -0.04 1.80 1.74 1bwyA12 ARG 78 HG2 -0.13 -0.02 -0.01 -0.04 1.67 1.46 1bwyA12 ARG 78 HG3 -0.05 -0.00 -0.04 -0.04 1.67 1.54 1bwyA12 ARG 78 HD2 -0.13 0.11 -0.04 -0.04 3.22 3.11 1bwyA12 ARG 78 HD3 -0.09 0.01 -0.39 -0.04 3.22 2.70 1bwyA12 LYS 79 H -0.01 0.15 0.18 -0.55 8.42 8.18 1bwyA12 LYS 79 HA 0.04 0.05 0.91 -0.75 4.32 4.56 1bwyA12 LYS 79 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 1bwyA12 LYS 79 HB3 0.03 0.01 0.20 -0.04 1.79 1.98 1bwyA12 LYS 79 HG2 0.04 0.04 -0.21 -0.04 1.46 1.29 1bwyA12 LYS 79 HG3 0.03 -0.04 -0.01 -0.04 1.46 1.40 1bwyA12 LYS 79 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1bwyA12 LYS 79 HD3 0.02 -0.02 0.01 -0.04 1.68 1.66 1bwyA12 LYS 79 HE2 0.02 -0.00 0.03 -0.04 2.99 3.00 1bwyA12 LYS 79 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 1bwyA12 VAL 80 H 0.06 0.58 0.18 -0.55 8.24 8.51 1bwyA12 VAL 80 HA 0.19 0.14 0.75 -0.75 4.13 4.45 1bwyA12 VAL 80 HB 0.40 0.18 -0.33 -0.04 2.12 2.33 1bwyA12 VAL 80 HG13 0.14 -0.01 -0.17 -0.04 0.97 0.89 1bwyA12 VAL 80 HG23 0.25 -0.00 -0.41 -0.04 0.95 0.74 1bwyA12 LYS 81 H 0.02 0.75 0.27 -0.55 8.42 8.90 1bwyA12 LYS 81 HA -0.14 0.07 1.10 -0.75 4.32 4.60 1bwyA12 LYS 81 HB2 -0.06 0.13 0.22 -0.04 1.87 2.11 1bwyA12 LYS 81 HB3 -0.11 -0.01 -0.06 -0.04 1.79 1.57 1bwyA12 LYS 81 HG2 -0.04 -0.05 -0.11 -0.04 1.46 1.22 1bwyA12 LYS 81 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.44 1bwyA12 LYS 81 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.59 1bwyA12 LYS 81 HD3 -0.03 -0.02 -0.11 -0.04 1.68 1.47 1bwyA12 LYS 81 HE2 0.01 -0.05 -0.10 -0.04 2.99 2.81 1bwyA12 LYS 81 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 1bwyA12 SER 82 H -0.48 0.57 0.32 -0.55 8.46 8.32 1bwyA12 SER 82 HA -0.42 0.13 0.74 -0.75 4.49 4.18 1bwyA12 SER 82 HB2 -0.90 -0.03 0.00 -0.04 3.95 2.98 1bwyA12 SER 82 HB3 -0.54 -0.02 0.03 -0.04 3.93 3.35 1bwyA12 ILE 83 H -0.27 0.82 0.24 -0.55 8.25 8.48 1bwyA12 ILE 83 HA -0.07 0.16 1.01 -0.75 4.18 4.52 1bwyA12 ILE 83 HB -0.10 -0.06 0.16 -0.04 1.89 1.85 1bwyA12 ILE 83 HG12 -0.08 -0.00 -0.15 -0.04 1.49 1.22 1bwyA12 ILE 83 HG13 -0.13 0.07 -0.26 -0.04 1.21 0.85 1bwyA12 ILE 83 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1bwyA12 ILE 83 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.69 1bwyA12 VAL 84 H 0.03 0.78 0.34 -0.55 8.24 8.83 1bwyA12 VAL 84 HA -0.04 0.29 1.17 -0.75 4.13 4.80 1bwyA12 VAL 84 HB 0.22 0.10 0.22 -0.04 2.12 2.62 1bwyA12 VAL 84 HG13 0.12 0.01 -0.10 -0.04 0.97 0.96 1bwyA12 VAL 84 HG23 -0.47 0.01 -0.16 -0.04 0.95 0.30 1bwyA12 THR 85 H 0.07 0.75 0.47 -0.55 8.28 9.02 1bwyA12 THR 85 HA 0.08 0.03 0.37 -0.75 4.39 4.12 1bwyA12 THR 85 HB 0.04 0.01 -0.08 -0.04 4.32 4.25 1bwyA12 THR 85 HG23 0.04 0.01 -0.06 -0.04 1.22 1.17 1bwyA12 LEU 86 H 0.07 0.34 0.15 -0.55 8.37 8.38 1bwyA12 LEU 86 HA 0.08 0.13 0.55 -0.75 4.35 4.37 1bwyA12 LEU 86 HB2 0.14 -0.07 -0.30 -0.04 1.64 1.37 1bwyA12 LEU 86 HB3 0.14 0.01 0.01 -0.04 1.64 1.76 1bwyA12 LEU 86 HG 0.10 0.03 0.07 -0.04 1.64 1.79 1bwyA12 LEU 86 HD13 0.09 -0.05 -0.30 -0.04 0.93 0.63 1bwyA12 LEU 86 HD23 0.18 0.01 -0.07 -0.04 0.89 0.98 1bwyA12 ASP 87 H 0.06 0.73 0.15 -0.55 8.40 8.79 1bwyA12 ASP 87 HA 0.04 0.13 0.43 -0.75 4.63 4.48 1bwyA12 ASP 87 HB2 0.04 0.04 0.14 -0.04 2.71 2.88 1bwyA12 ASP 87 HB3 0.03 0.03 0.12 -0.04 2.70 2.84 1bwyA12 GLY 88 H 0.05 0.54 -0.11 -0.55 8.43 8.36 1bwyA12 GLY 88 HA2 0.04 0.05 0.34 -0.51 4.01 3.92 1bwyA12 GLY 88 HA3 0.03 0.09 0.32 -0.51 4.01 3.94 1bwyA12 GLY 89 H 0.05 0.50 -0.82 -0.55 8.43 7.62 1bwyA12 GLY 89 HA2 0.07 0.07 0.38 -0.51 4.01 4.02 1bwyA12 GLY 89 HA3 0.04 0.06 0.31 -0.51 4.01 3.90 1bwyA12 LYS 90 H 0.11 0.08 -0.20 -0.55 8.42 7.86 1bwyA12 LYS 90 HA 0.14 0.06 0.32 -0.75 4.32 4.09 1bwyA12 LYS 90 HB2 0.06 0.06 -0.06 -0.04 1.87 1.89 1bwyA12 LYS 90 HB3 0.06 0.18 0.35 -0.04 1.79 2.33 1bwyA12 LYS 90 HG2 0.05 -0.12 -0.31 -0.04 1.46 1.04 1bwyA12 LYS 90 HG3 0.05 -0.08 -0.09 -0.04 1.46 1.30 1bwyA12 LYS 90 HD2 0.03 0.14 -0.06 -0.04 1.69 1.76 1bwyA12 LYS 90 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 1bwyA12 LYS 90 HE2 0.03 -0.05 -0.10 -0.04 2.99 2.83 1bwyA12 LYS 90 HE3 0.03 0.02 -0.10 -0.04 2.99 2.90 1bwyA12 LEU 91 H 0.09 0.49 0.28 -0.55 8.37 8.68 1bwyA12 LEU 91 HA 0.10 0.06 1.03 -0.75 4.35 4.79 1bwyA12 LEU 91 HB2 0.14 0.09 0.05 -0.04 1.64 1.88 1bwyA12 LEU 91 HB3 0.09 -0.04 0.06 -0.04 1.64 1.71 1bwyA12 LEU 91 HG -0.12 -0.01 -0.09 -0.04 1.64 1.39 1bwyA12 LEU 91 HD13 -0.36 0.01 0.02 -0.04 0.93 0.55 1bwyA12 LEU 91 HD23 0.07 0.00 -0.23 -0.04 0.89 0.70 1bwyA12 VAL 92 H 0.07 0.69 0.37 -0.55 8.24 8.82 1bwyA12 VAL 92 HA 0.05 0.09 0.85 -0.75 4.13 4.36 1bwyA12 VAL 92 HB 0.03 -0.00 -0.02 -0.04 2.12 2.09 1bwyA12 VAL 92 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1bwyA12 VAL 92 HG23 0.03 0.00 -0.02 -0.04 0.95 0.92 1bwyA12 HIS 93 H 0.08 0.69 0.10 -0.55 8.41 8.73 1bwyA12 HIS 93 HA -0.08 0.10 0.86 -0.75 4.63 4.76 1bwyA12 HIS 93 HB2 -0.28 -0.05 0.02 -0.04 3.26 2.90 1bwyA12 HIS 93 HB3 -0.15 0.12 0.23 -0.04 3.20 3.37 1bwyA12 HIS 93 HD2 -0.11 -0.02 -0.30 -0.04 6.97 6.49 1bwyA12 HIS 93 HE1 -0.22 -0.00 -0.11 -0.04 7.75 7.37 1bwyA12 VAL 94 H -0.05 0.71 0.17 -0.55 8.24 8.52 1bwyA12 VAL 94 HA -0.02 0.07 0.86 -0.75 4.13 4.28 1bwyA12 VAL 94 HB -0.06 0.14 0.20 -0.04 2.12 2.36 1bwyA12 VAL 94 HG13 -0.09 -0.01 -0.06 -0.04 0.97 0.77 1bwyA12 VAL 94 HG23 -0.02 -0.04 -0.03 -0.04 0.95 0.82 1bwyA12 GLN 95 H -0.10 0.67 0.31 -0.55 8.47 8.80 1bwyA12 GLN 95 HA -0.07 0.23 0.83 -0.75 4.36 4.59 1bwyA12 GLN 95 HB2 0.11 0.09 -0.21 -0.04 2.15 2.10 1bwyA12 GLN 95 HB3 -0.08 -0.07 0.18 -0.04 2.02 2.01 1bwyA12 GLN 95 HG2 0.19 -0.03 -0.10 -0.04 2.40 2.41 1bwyA12 GLN 95 HG3 0.17 0.00 -0.13 -0.04 2.39 2.39 1bwyA12 GLN 95 HE21 0.05 0.09 -0.26 -0.04 6.97 6.81 1bwyA12 GLN 95 HE22 0.14 -0.05 -0.21 -0.04 7.69 7.53 1bwyA12 LYS 96 H -0.17 0.77 0.28 -0.55 8.42 8.75 1bwyA12 LYS 96 HA -0.56 0.06 0.98 -0.75 4.32 4.05 1bwyA12 LYS 96 HB2 -0.19 -0.05 -0.09 -0.04 1.87 1.49 1bwyA12 LYS 96 HB3 -0.14 0.03 0.11 -0.04 1.79 1.75 1bwyA12 LYS 96 HG2 -0.12 0.04 -0.35 -0.04 1.46 0.99 1bwyA12 LYS 96 HG3 -0.22 0.01 -0.17 -0.04 1.46 1.04 1bwyA12 LYS 96 HD2 -0.11 -0.04 -0.10 -0.04 1.69 1.40 1bwyA12 LYS 96 HD3 -0.08 -0.01 -0.09 -0.04 1.68 1.46 1bwyA12 LYS 96 HE2 -0.05 -0.03 -0.08 -0.04 2.99 2.79 1bwyA12 LYS 96 HE3 -0.05 0.04 -0.11 -0.04 2.99 2.82 1bwyA12 TRP 97 H -0.90 0.31 0.32 -0.55 7.97 7.16 1bwyA12 TRP 97 HA -0.02 0.08 0.97 -0.75 4.62 4.89 1bwyA12 TRP 97 HB2 -0.01 0.01 0.12 -0.04 3.23 3.31 1bwyA12 TRP 97 HB3 -0.01 0.13 0.15 -0.04 3.23 3.46 1bwyA12 TRP 97 HD1 0.00 -0.20 0.16 -0.04 7.22 7.13 1bwyA12 TRP 97 HE1 0.03 -0.08 -0.02 -0.04 10.20 10.10 1bwyA12 TRP 97 HE3 -0.01 0.05 -0.11 -0.04 7.59 7.47 1bwyA12 TRP 97 HZ2 -0.04 -0.06 -0.07 -0.04 7.44 7.23 1bwyA12 TRP 97 HZ3 -0.01 -0.04 -0.08 -0.04 7.13 6.95 1bwyA12 TRP 97 HH2 -0.12 -0.05 -0.07 -0.04 7.19 6.91 1bwyA12 ASN 98 H 0.07 0.20 0.14 -0.55 8.53 8.39 1bwyA12 ASN 98 HA 0.05 0.12 0.51 -0.75 4.76 4.69 1bwyA12 ASN 98 HB2 0.09 0.01 0.08 -0.04 2.88 3.02 1bwyA12 ASN 98 HB3 0.11 0.22 0.05 -0.04 2.79 3.13 1bwyA12 ASN 98 HD21 0.09 0.07 0.06 -0.04 7.03 7.22 1bwyA12 ASN 98 HD22 0.11 0.07 0.06 -0.04 7.74 7.93 1bwyA12 GLY 99 H 0.21 0.16 0.18 -0.55 8.43 8.43 1bwyA12 GLY 99 HA2 0.05 0.10 0.38 -0.51 4.01 4.02 1bwyA12 GLY 99 HA3 0.10 0.03 0.35 -0.51 4.01 3.97 1bwyA12 GLN 100 H 0.11 0.05 -0.10 -0.55 8.47 7.98 1bwyA12 GLN 100 HA -0.08 0.19 0.54 -0.75 4.36 4.25 1bwyA12 GLN 100 HB2 0.11 0.04 0.02 -0.04 2.15 2.28 1bwyA12 GLN 100 HB3 -0.03 0.02 0.23 -0.04 2.02 2.20 1bwyA12 GLN 100 HG2 0.13 -0.00 -0.02 -0.04 2.40 2.46 1bwyA12 GLN 100 HG3 0.10 0.10 -0.43 -0.04 2.39 2.12 1bwyA12 GLN 100 HE21 0.23 -0.11 -0.06 -0.04 6.97 6.99 1bwyA12 GLN 100 HE22 0.36 0.07 0.04 -0.04 7.69 8.11 1bwyA12 GLU 101 H -0.23 0.27 0.27 -0.55 8.60 8.36 1bwyA12 GLU 101 HA -0.98 0.19 0.94 -0.75 4.29 3.69 1bwyA12 GLU 101 HB2 -0.26 0.05 -0.03 -0.04 2.09 1.80 1bwyA12 GLU 101 HB3 -0.32 -0.03 -0.02 -0.04 1.99 1.57 1bwyA12 GLU 101 HG2 -0.16 -0.04 0.02 -0.04 2.34 2.11 1bwyA12 GLU 101 HG3 -0.14 0.02 -0.10 -0.04 2.34 2.09 1bwyA12 THR 102 H -0.44 0.70 0.41 -0.55 8.28 8.40 1bwyA12 THR 102 HA -0.03 0.21 0.86 -0.75 4.39 4.67 1bwyA12 THR 102 HB 0.20 0.11 0.08 -0.04 4.32 4.67 1bwyA12 THR 102 HG23 0.04 -0.03 -0.10 -0.04 1.22 1.10 1bwyA12 SER 103 H 0.08 0.60 0.39 -0.55 8.46 8.98 1bwyA12 SER 103 HA 0.02 0.08 0.84 -0.75 4.49 4.68 1bwyA12 SER 103 HB2 0.04 0.03 0.03 -0.04 3.95 4.01 1bwyA12 SER 103 HB3 0.02 0.02 0.09 -0.04 3.93 4.03 1bwyA12 LEU 104 H 0.05 0.45 0.04 -0.55 8.37 8.36 1bwyA12 LEU 104 HA 0.04 0.14 0.51 -0.75 4.35 4.28 1bwyA12 LEU 104 HB2 -0.04 0.12 0.24 -0.04 1.64 1.91 1bwyA12 LEU 104 HB3 -0.07 -0.04 0.06 -0.04 1.64 1.55 1bwyA12 LEU 104 HG 0.07 -0.02 -0.36 -0.04 1.64 1.30 1bwyA12 LEU 104 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.66 1bwyA12 LEU 104 HD23 0.08 0.03 -0.01 -0.04 0.89 0.95 1bwyA12 VAL 105 H 0.04 0.49 0.08 -0.55 8.24 8.29 1bwyA12 VAL 105 HA 0.04 0.25 1.07 -0.75 4.13 4.73 1bwyA12 VAL 105 HB 0.03 -0.10 0.01 -0.04 2.12 2.02 1bwyA12 VAL 105 HG13 0.03 -0.02 0.04 -0.04 0.97 0.98 1bwyA12 VAL 105 HG23 0.04 0.02 -0.15 -0.04 0.95 0.81 1bwyA12 ARG 106 H 0.03 0.67 0.33 -0.55 8.46 8.94 1bwyA12 ARG 106 HA 0.03 0.23 0.61 -0.75 4.34 4.46 1bwyA12 ARG 106 HB2 -0.06 -0.07 -0.08 -0.04 1.90 1.65 1bwyA12 ARG 106 HB3 0.09 0.14 0.09 -0.04 1.80 2.08 1bwyA12 ARG 106 HG2 0.05 0.04 -0.10 -0.04 1.67 1.63 1bwyA12 ARG 106 HG3 0.28 -0.04 -0.17 -0.04 1.67 1.71 1bwyA12 ARG 106 HD2 0.25 -0.00 -0.24 -0.04 3.22 3.19 1bwyA12 ARG 106 HD3 0.08 0.00 -0.71 -0.04 3.22 2.56 1bwyA12 GLU 107 H -0.02 0.45 0.24 -0.55 8.60 8.72 1bwyA12 GLU 107 HA 0.18 0.03 0.25 -0.75 4.29 4.00 1bwyA12 GLU 107 HB2 0.08 0.03 0.10 -0.04 2.09 2.26 1bwyA12 GLU 107 HB3 0.04 -0.01 -0.05 -0.04 1.99 1.93 1bwyA12 GLU 107 HG2 0.06 0.25 -0.16 -0.04 2.34 2.45 1bwyA12 GLU 107 HG3 0.04 0.03 -0.24 -0.04 2.34 2.13 1bwyA12 MET 108 H 0.06 0.22 0.08 -0.55 8.47 8.28 1bwyA12 MET 108 HA -0.08 0.28 1.04 -0.75 4.52 5.01 1bwyA12 MET 108 HB2 -0.23 -0.08 -0.15 -0.04 2.15 1.65 1bwyA12 MET 108 HB3 -0.13 -0.02 -0.01 -0.04 2.03 1.82 1bwyA12 MET 108 HG2 -0.08 0.18 -0.30 -0.04 2.63 2.39 1bwyA12 MET 108 HG3 -0.14 -0.12 -0.46 -0.04 2.56 1.80 1bwyA12 MET 108 HE3 -0.08 -0.02 -0.21 -0.04 2.10 1.75 1bwyA12 VAL 109 H -0.04 0.48 0.27 -0.55 8.24 8.39 1bwyA12 VAL 109 HA -0.04 0.20 0.39 -0.75 4.13 3.93 1bwyA12 VAL 109 HB -0.02 -0.06 0.17 -0.04 2.12 2.17 1bwyA12 VAL 109 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 1bwyA12 VAL 109 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.83 1bwyA12 ASP 110 H -0.02 0.14 0.12 -0.55 8.40 8.08 1bwyA12 ASP 110 HA -0.02 0.06 0.38 -0.75 4.63 4.30 1bwyA12 ASP 110 HB2 -0.01 0.02 0.05 -0.04 2.71 2.73 1bwyA12 ASP 110 HB3 -0.02 0.11 -0.00 -0.04 2.70 2.74 1bwyA12 GLY 111 H -0.02 0.08 0.27 -0.55 8.43 8.21 1bwyA12 GLY 111 HA2 -0.03 0.15 0.61 -0.51 4.01 4.22 1bwyA12 GLY 111 HA3 -0.02 -0.00 0.34 -0.51 4.01 3.82 1bwyA12 LYS 112 H -0.04 0.54 0.30 -0.55 8.42 8.67 1bwyA12 LYS 112 HA -0.04 0.14 0.79 -0.75 4.32 4.47 1bwyA12 LYS 112 HB2 -0.02 -0.08 0.07 -0.04 1.87 1.80 1bwyA12 LYS 112 HB3 -0.01 0.05 0.13 -0.04 1.79 1.92 1bwyA12 LYS 112 HG2 -0.00 0.11 0.14 -0.04 1.46 1.67 1bwyA12 LYS 112 HG3 -0.01 -0.11 -0.34 -0.04 1.46 0.96 1bwyA12 LYS 112 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 1bwyA12 LYS 112 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.63 1bwyA12 LYS 112 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.88 1bwyA12 LYS 112 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1bwyA12 LEU 113 H -0.04 0.76 0.24 -0.55 8.37 8.79 1bwyA12 LEU 113 HA -0.13 0.24 1.02 -0.75 4.35 4.73 1bwyA12 LEU 113 HB2 -0.39 0.01 -0.26 -0.04 1.64 0.97 1bwyA12 LEU 113 HB3 -0.34 -0.08 -0.06 -0.04 1.64 1.12 1bwyA12 LEU 113 HG -0.41 -0.05 -0.50 -0.04 1.64 0.64 1bwyA12 LEU 113 HD13 -1.86 0.00 -0.23 -0.04 0.93 -1.19 1bwyA12 LEU 113 HD23 -0.55 0.04 -0.31 -0.04 0.89 0.02 1bwyA12 ILE 114 H -0.04 0.60 0.37 -0.55 8.25 8.63 1bwyA12 ILE 114 HA 0.02 0.04 0.48 -0.75 4.18 3.97 1bwyA12 ILE 114 HB 0.01 -0.04 0.13 -0.04 1.89 1.95 1bwyA12 ILE 114 HG12 -0.01 0.08 0.11 -0.04 1.49 1.62 1bwyA12 ILE 114 HG13 0.00 0.00 0.01 -0.04 1.21 1.18 1bwyA12 ILE 114 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.84 1bwyA12 ILE 114 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.74 1bwyA12 LEU 115 H 0.04 0.65 0.30 -0.55 8.37 8.81 1bwyA12 LEU 115 HA 0.10 0.27 0.85 -0.75 4.35 4.81 1bwyA12 LEU 115 HB2 0.27 0.02 -0.25 -0.04 1.64 1.64 1bwyA12 LEU 115 HB3 0.03 -0.15 -0.13 -0.04 1.64 1.35 1bwyA12 LEU 115 HG 0.05 0.01 -0.20 -0.04 1.64 1.46 1bwyA12 LEU 115 HD13 0.29 0.03 -0.15 -0.04 0.93 1.06 1bwyA12 LEU 115 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 1bwyA12 THR 116 H 0.04 0.41 0.05 -0.55 8.28 8.22 1bwyA12 THR 116 HA 0.00 0.12 0.91 -0.75 4.39 4.67 1bwyA12 THR 116 HB 0.02 -0.01 0.10 -0.04 4.32 4.39 1bwyA12 THR 116 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 1bwyA12 LEU 117 H -0.06 0.80 0.34 -0.55 8.37 8.91 1bwyA12 LEU 117 HA 0.04 0.25 0.91 -0.75 4.35 4.80 1bwyA12 LEU 117 HB2 -0.64 -0.07 0.18 -0.04 1.64 1.06 1bwyA12 LEU 117 HB3 -0.14 0.05 0.09 -0.04 1.64 1.60 1bwyA12 LEU 117 HG -0.12 0.12 -0.09 -0.04 1.64 1.51 1bwyA12 LEU 117 HD13 -0.18 -0.02 -0.07 -0.04 0.93 0.62 1bwyA12 LEU 117 HD23 0.02 0.00 -0.30 -0.04 0.89 0.57 1bwyA12 THR 118 H 0.15 0.27 0.23 -0.55 8.28 8.38 1bwyA12 THR 118 HA 0.27 0.16 1.05 -0.75 4.39 5.12 1bwyA12 THR 118 HB 0.07 -0.06 0.09 -0.04 4.32 4.38 1bwyA12 THR 118 HG23 0.06 0.02 -0.09 -0.04 1.22 1.17 1bwyA12 HIS 119 H 0.28 0.78 0.37 -0.55 8.41 9.29 1bwyA12 HIS 119 HA -0.04 0.17 0.90 -0.75 4.63 4.91 1bwyA12 HIS 119 HB2 -0.49 0.03 0.01 -0.04 3.26 2.78 1bwyA12 HIS 119 HB3 -0.58 0.10 0.15 -0.04 3.20 2.83 1bwyA12 HIS 119 HD2 -0.21 -0.01 -0.06 -0.04 6.97 6.65 1bwyA12 HIS 119 HE1 0.20 0.04 -0.02 -0.04 7.75 7.93 1bwyA12 GLY 120 H -0.38 0.25 0.18 -0.55 8.43 7.93 1bwyA12 GLY 120 HA2 -0.16 0.06 0.30 -0.51 4.01 3.70 1bwyA12 GLY 120 HA3 -0.32 0.04 0.36 -0.51 4.01 3.58 1bwyA12 THR 121 H -0.74 0.04 -0.17 -0.55 8.28 6.86 1bwyA12 THR 121 HA -0.08 0.10 0.49 -0.75 4.39 4.14 1bwyA12 THR 121 HB 0.09 0.01 -0.12 -0.04 4.32 4.25 1bwyA12 THR 121 HG23 0.00 0.00 0.00 -0.04 1.22 1.19 1bwyA12 ALA 122 H -0.01 0.42 -0.19 -0.55 8.40 8.08 1bwyA12 ALA 122 HA 0.08 0.13 0.83 -0.75 4.34 4.62 1bwyA12 ALA 122 HB3 0.11 -0.01 -0.14 -0.04 1.41 1.34 1bwyA12 VAL 123 H 0.12 0.20 0.16 -0.55 8.24 8.17 1bwyA12 VAL 123 HA 0.21 0.15 1.02 -0.75 4.13 4.76 1bwyA12 VAL 123 HB 0.08 0.04 -0.01 -0.04 2.12 2.19 1bwyA12 VAL 123 HG13 0.05 0.01 0.09 -0.04 0.97 1.07 1bwyA12 VAL 123 HG23 0.05 0.00 -0.09 -0.04 0.95 0.87 1bwyA12 CYS 124 H 0.04 0.82 0.33 -0.55 8.50 9.14 1bwyA12 CYS 124 HA -0.02 0.10 0.77 -0.75 4.58 4.68 1bwyA12 CYS 124 HB2 -0.21 0.07 -0.10 -0.04 2.97 2.69 1bwyA12 CYS 124 HB3 -0.77 0.03 0.15 -0.04 2.97 2.34 1bwyA12 THR 125 H 0.00 0.20 0.07 -0.55 8.28 8.01 1bwyA12 THR 125 HA -0.01 0.19 0.88 -0.75 4.39 4.69 1bwyA12 THR 125 HB 0.01 0.02 0.05 -0.04 4.32 4.35 1bwyA12 THR 125 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.08 1bwyA12 ARG 126 H -0.02 0.84 0.35 -0.55 8.46 9.08 1bwyA12 ARG 126 HA -0.03 0.07 0.79 -0.75 4.34 4.41 1bwyA12 ARG 126 HB2 -0.07 0.10 0.02 -0.04 1.90 1.90 1bwyA12 ARG 126 HB3 -0.13 -0.01 0.09 -0.04 1.80 1.71 1bwyA12 ARG 126 HG2 0.02 -0.02 -0.15 -0.04 1.67 1.48 1bwyA12 ARG 126 HG3 0.03 0.07 -0.21 -0.04 1.67 1.51 1bwyA12 ARG 126 HD2 -0.15 0.02 -0.34 -0.04 3.22 2.71 1bwyA12 ARG 126 HD3 0.03 -0.24 -0.19 -0.04 3.22 2.78 1bwyA12 THR 127 H -0.09 0.21 0.12 -0.55 8.28 7.98 1bwyA12 THR 127 HA 0.04 0.15 0.70 -0.75 4.39 4.51 1bwyA12 THR 127 HB -0.01 -0.03 -0.24 -0.04 4.32 4.00 1bwyA12 THR 127 HG23 -0.01 0.04 -0.12 -0.04 1.22 1.08 1bwyA12 TYR 128 H 0.14 0.69 0.31 -0.55 8.29 8.88 1bwyA12 TYR 128 HA 0.03 0.15 0.89 -0.75 4.56 4.87 1bwyA12 TYR 128 HB2 -0.07 0.06 0.01 -0.04 3.06 3.01 1bwyA12 TYR 128 HB3 0.08 -0.01 -0.11 -0.04 2.98 2.89 1bwyA12 TYR 128 HD2 0.17 0.01 -0.53 -0.04 7.15 6.77 1bwyA12 TYR 128 HE2 0.19 0.02 -0.20 -0.04 6.85 6.83 1bwyA12 GLU 129 H 0.21 0.79 0.35 -0.55 8.60 9.40 1bwyA12 GLU 129 HA 0.01 0.10 0.79 -0.75 4.29 4.43 1bwyA12 GLU 129 HB2 0.03 -0.00 -0.01 -0.04 2.09 2.07 1bwyA12 GLU 129 HB3 0.06 0.02 0.09 -0.04 1.99 2.12 1bwyA12 GLU 129 HG2 0.03 0.05 -0.10 -0.04 2.34 2.28 1bwyA12 GLU 129 HG3 0.01 0.20 0.21 -0.04 2.34 2.72 1bwyA12 LYS 130 H -0.01 0.23 0.08 -0.55 8.42 8.17 1bwyA12 LYS 130 HA 0.13 0.04 0.67 -0.75 4.32 4.40 1bwyA12 LYS 130 HB2 -0.08 -0.02 0.01 -0.04 1.87 1.74 1bwyA12 LYS 130 HB3 0.00 0.02 0.14 -0.04 1.79 1.91 1bwyA12 LYS 130 HG2 0.09 -0.07 -0.17 -0.04 1.46 1.27 1bwyA12 LYS 130 HG3 0.21 0.04 -0.04 -0.04 1.46 1.62 1bwyA12 LYS 130 HD2 0.01 0.09 -0.06 -0.04 1.69 1.70 1bwyA12 LYS 130 HD3 0.02 -0.07 -0.04 -0.04 1.68 1.55 1bwyA12 LYS 130 HE2 0.09 -0.17 0.01 -0.04 2.99 2.88 1bwyA12 LYS 130 HE3 0.21 0.02 -0.18 -0.04 2.99 3.00 1bwyA12 GLN 131 H 0.16 0.36 0.48 -0.55 8.47 8.92 1bwyA12 GLN 131 HA 0.06 0.13 0.67 -0.75 4.36 4.47 1bwyA12 GLN 131 HB2 0.06 -0.01 0.07 -0.04 2.15 2.23 1bwyA12 GLN 131 HB3 0.09 0.00 0.04 -0.04 2.02 2.11 1bwyA12 GLN 131 HG2 0.14 -0.04 -0.27 -0.04 2.40 2.18 1bwyA12 GLN 131 HG3 0.08 0.05 -0.24 -0.04 2.39 2.24 1bwyA12 GLN 131 HE21 0.05 -0.00 -0.07 -0.04 6.97 6.90 1bwyA12 GLN 131 HE22 0.05 0.01 -0.06 -0.04 7.69 7.65 1bwyA12 ALA 132 H 0.13 0.51 0.15 -0.55 8.40 8.65 1bwyA12 ALA 132 HA 0.09 -0.20 0.32 -0.75 4.34 3.80 1bwyA12 ALA 132 HB3 0.05 0.07 -0.04 -0.04 1.41 1.45