============================================================================= 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 8.296 -8.289 -5.313 -99.200 -91.000 TRP 8 1.040 10.814 -0.982 -4.324 -99.200 -91.000 TRP6 8 1.020 11.757 -2.025 -6.267 -99.200 -91.000 PHE 16 1.000 -0.274 7.749 -10.679 -99.200 -91.000 TYR 19 0.840 -6.855 3.051 -11.265 -99.200 -91.000 PHE 27 1.000 -10.776 14.228 -4.520 -99.200 -91.000 PHE 57 1.000 1.132 16.452 8.339 -99.200 -91.000 PHE 64 1.000 1.213 -7.145 -1.043 -99.200 -91.000 PHE 70 1.000 -5.229 -8.974 3.064 -99.200 -91.000 HIS 93 0.900 -3.414 -5.638 -3.173 -99.200 -91.000 TRP 97 1.040 -13.893 -0.782 -5.177 -99.200 -91.000 TRP6 97 1.020 -11.546 -0.447 -5.507 -99.200 -91.000 HIS 119 0.900 -11.835 1.368 -11.548 -99.200 -91.000 TYR 128 0.840 6.438 2.805 -6.864 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bwyA19 VAL 1 HA 0.25 -0.05 0.19 -0.75 4.13 3.76 1bwyA19 VAL 1 HB 0.11 0.03 0.05 -0.04 2.12 2.27 1bwyA19 VAL 1 HG13 0.02 0.02 -0.02 -0.04 0.97 0.95 1bwyA19 VAL 1 HG23 0.09 0.01 -0.03 -0.04 0.95 0.97 1bwyA19 ASP 2 H -0.06 0.27 0.05 -0.55 8.40 8.12 1bwyA19 ASP 2 HA -0.04 0.05 0.24 -0.75 4.63 4.13 1bwyA19 ASP 2 HB2 -0.05 0.02 0.18 -0.04 2.71 2.82 1bwyA19 ASP 2 HB3 -0.03 0.02 0.16 -0.04 2.70 2.80 1bwyA19 ALA 3 H -0.21 0.53 0.10 -0.55 8.40 8.28 1bwyA19 ALA 3 HA -0.04 0.15 0.61 -0.75 4.34 4.30 1bwyA19 ALA 3 HB3 -0.35 -0.00 -0.13 -0.04 1.41 0.88 1bwyA19 PHE 4 H -0.82 0.15 0.04 -0.55 8.34 7.17 1bwyA19 PHE 4 HA 0.40 0.02 0.21 -0.75 4.62 4.49 1bwyA19 PHE 4 HB2 0.06 0.05 0.09 -0.04 3.15 3.31 1bwyA19 PHE 4 HB3 0.04 -0.01 -0.05 -0.04 3.06 3.01 1bwyA19 PHE 4 HD2 -0.07 0.03 -0.04 -0.04 7.28 7.16 1bwyA19 PHE 4 HE2 -0.02 -0.03 -0.08 -0.04 7.38 7.21 1bwyA19 PHE 4 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.26 1bwyA19 VAL 5 H 0.16 0.08 -0.12 -0.55 8.24 7.80 1bwyA19 VAL 5 HA 0.13 0.04 0.42 -0.75 4.13 3.97 1bwyA19 VAL 5 HB 0.06 -0.03 0.12 -0.04 2.12 2.22 1bwyA19 VAL 5 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.88 1bwyA19 VAL 5 HG23 0.02 -0.02 0.01 -0.04 0.95 0.92 1bwyA19 GLY 6 H 0.15 0.73 0.59 -0.55 8.43 9.35 1bwyA19 GLY 6 HA2 -0.03 -0.13 0.36 -0.51 4.01 3.70 1bwyA19 GLY 6 HA3 -0.14 0.27 0.75 -0.51 4.01 4.38 1bwyA19 THR 7 H -0.18 0.58 0.27 -0.55 8.28 8.41 1bwyA19 THR 7 HA 0.11 0.16 1.09 -0.75 4.39 5.00 1bwyA19 THR 7 HB -0.04 -0.06 0.11 -0.04 4.32 4.29 1bwyA19 THR 7 HG23 0.07 0.01 -0.16 -0.04 1.22 1.09 1bwyA19 TRP 8 H 0.33 0.73 0.29 -0.55 7.97 8.78 1bwyA19 TRP 8 HA 0.10 0.12 0.98 -0.75 4.62 5.06 1bwyA19 TRP 8 HB2 -0.11 0.03 0.05 -0.04 3.23 3.16 1bwyA19 TRP 8 HB3 0.20 -0.04 -0.14 -0.04 3.23 3.21 1bwyA19 TRP 8 HD1 -0.02 0.13 -0.04 -0.04 7.22 7.25 1bwyA19 TRP 8 HE1 0.06 0.63 0.00 -0.04 10.20 10.86 1bwyA19 TRP 8 HE3 0.15 -0.08 -0.59 -0.04 7.59 7.02 1bwyA19 TRP 8 HZ2 0.04 0.13 -0.42 -0.04 7.44 7.15 1bwyA19 TRP 8 HZ3 0.08 -0.05 -0.13 -0.04 7.13 6.99 1bwyA19 TRP 8 HH2 0.03 -0.01 -0.19 -0.04 7.19 6.98 1bwyA19 LYS 9 H 0.31 0.74 0.36 -0.55 8.42 9.28 1bwyA19 LYS 9 HA 0.22 0.09 0.87 -0.75 4.32 4.75 1bwyA19 LYS 9 HB2 0.11 -0.04 0.11 -0.04 1.87 2.00 1bwyA19 LYS 9 HB3 0.12 -0.01 0.00 -0.04 1.79 1.87 1bwyA19 LYS 9 HG2 0.06 0.00 -0.00 -0.04 1.46 1.48 1bwyA19 LYS 9 HG3 0.09 0.09 0.04 -0.04 1.46 1.64 1bwyA19 LYS 9 HD2 0.09 -0.06 -0.03 -0.04 1.69 1.65 1bwyA19 LYS 9 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 1bwyA19 LYS 9 HE2 0.04 -0.00 0.00 -0.04 2.99 2.99 1bwyA19 LYS 9 HE3 0.06 0.09 0.00 -0.04 2.99 3.10 1bwyA19 LEU 10 H 0.13 0.47 0.18 -0.55 8.37 8.61 1bwyA19 LEU 10 HA -0.53 0.01 0.73 -0.75 4.35 3.81 1bwyA19 LEU 10 HB2 -0.37 0.00 0.08 -0.04 1.64 1.31 1bwyA19 LEU 10 HB3 -0.07 0.03 0.06 -0.04 1.64 1.63 1bwyA19 LEU 10 HG -0.29 0.02 -0.04 -0.04 1.64 1.30 1bwyA19 LEU 10 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1bwyA19 LEU 10 HD23 -0.09 -0.01 -0.50 -0.04 0.89 0.25 1bwyA19 VAL 11 H -0.11 0.61 0.38 -0.55 8.24 8.56 1bwyA19 VAL 11 HA -0.01 0.15 0.77 -0.75 4.13 4.28 1bwyA19 VAL 11 HB 0.04 0.04 -0.07 -0.04 2.12 2.08 1bwyA19 VAL 11 HG13 0.05 -0.04 -0.10 -0.04 0.97 0.84 1bwyA19 VAL 11 HG23 0.01 -0.02 -0.06 -0.04 0.95 0.84 1bwyA19 ASP 12 H -0.05 0.37 0.33 -0.55 8.40 8.49 1bwyA19 ASP 12 HA -0.05 0.21 0.88 -0.75 4.63 4.91 1bwyA19 ASP 12 HB2 -0.01 -0.10 0.08 -0.04 2.71 2.64 1bwyA19 ASP 12 HB3 -0.02 0.03 0.07 -0.04 2.70 2.73 1bwyA19 SER 13 H -0.11 0.32 0.25 -0.55 8.46 8.37 1bwyA19 SER 13 HA -0.11 0.17 0.84 -0.75 4.49 4.64 1bwyA19 SER 13 HB2 -0.23 0.05 -0.20 -0.04 3.95 3.54 1bwyA19 SER 13 HB3 -0.29 -0.00 0.03 -0.04 3.93 3.63 1bwyA19 LYS 14 H -0.20 0.37 0.29 -0.55 8.42 8.32 1bwyA19 LYS 14 HA -0.24 0.03 0.25 -0.75 4.32 3.60 1bwyA19 LYS 14 HB2 -0.05 -0.08 0.19 -0.04 1.87 1.89 1bwyA19 LYS 14 HB3 -0.09 0.23 0.41 -0.04 1.79 2.30 1bwyA19 LYS 14 HG2 -0.03 -0.03 -0.25 -0.04 1.46 1.11 1bwyA19 LYS 14 HG3 0.00 -0.02 -0.08 -0.04 1.46 1.32 1bwyA19 LYS 14 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 1bwyA19 LYS 14 HD3 -0.03 0.05 -0.00 -0.04 1.68 1.66 1bwyA19 LYS 14 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1bwyA19 LYS 14 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 1bwyA19 ASN 15 H -0.05 0.18 0.18 -0.55 8.53 8.30 1bwyA19 ASN 15 HA 0.05 -0.03 0.39 -0.75 4.76 4.42 1bwyA19 ASN 15 HB2 0.04 -0.02 -0.03 -0.04 2.88 2.84 1bwyA19 ASN 15 HB3 0.09 0.27 0.18 -0.04 2.79 3.29 1bwyA19 ASN 15 HD21 0.12 0.68 0.34 -0.04 7.03 8.13 1bwyA19 ASN 15 HD22 0.10 -0.07 0.14 -0.04 7.74 7.87 1bwyA19 PHE 16 H 0.10 0.10 -0.17 -0.55 8.34 7.81 1bwyA19 PHE 16 HA -0.03 0.19 0.54 -0.75 4.62 4.56 1bwyA19 PHE 16 HB2 -0.03 0.02 0.00 -0.04 3.15 3.10 1bwyA19 PHE 16 HB3 -0.03 -0.03 -0.07 -0.04 3.06 2.89 1bwyA19 PHE 16 HD2 -0.06 0.04 -0.17 -0.04 7.28 7.05 1bwyA19 PHE 16 HE2 -0.07 0.12 0.07 -0.04 7.38 7.46 1bwyA19 PHE 16 HZ -0.10 0.03 0.09 -0.04 7.32 7.30 1bwyA19 ASP 17 H 0.11 0.11 -0.05 -0.55 8.40 8.02 1bwyA19 ASP 17 HA 0.01 0.02 0.30 -0.75 4.63 4.20 1bwyA19 ASP 17 HB2 0.01 0.06 0.04 -0.04 2.71 2.78 1bwyA19 ASP 17 HB3 0.02 -0.01 0.05 -0.04 2.70 2.72 1bwyA19 ASP 18 H 0.07 0.03 -0.30 -0.55 8.40 7.66 1bwyA19 ASP 18 HA 0.04 0.09 0.32 -0.75 4.63 4.33 1bwyA19 ASP 18 HB2 0.05 -0.04 0.09 -0.04 2.71 2.77 1bwyA19 ASP 18 HB3 0.11 0.14 0.06 -0.04 2.70 2.97 1bwyA19 TYR 19 H 0.23 0.24 -0.42 -0.55 8.29 7.78 1bwyA19 TYR 19 HA 0.11 0.05 0.28 -0.75 4.56 4.25 1bwyA19 TYR 19 HB2 0.04 0.16 0.10 -0.04 3.06 3.32 1bwyA19 TYR 19 HB3 -0.03 -0.01 0.06 -0.04 2.98 2.96 1bwyA19 TYR 19 HD2 0.00 -0.06 -0.29 -0.04 7.15 6.76 1bwyA19 TYR 19 HE2 0.03 0.02 -0.18 -0.04 6.85 6.68 1bwyA19 MET 20 H 0.11 0.62 -0.08 -0.55 8.47 8.58 1bwyA19 MET 20 HA -0.07 -0.14 0.43 -0.75 4.52 3.98 1bwyA19 MET 20 HB2 -0.11 -0.18 0.13 -0.04 2.15 1.94 1bwyA19 MET 20 HB3 -0.05 0.16 0.15 -0.04 2.03 2.24 1bwyA19 MET 20 HG2 -0.49 -0.11 -0.10 -0.04 2.63 1.89 1bwyA19 MET 20 HG3 -0.46 -0.21 0.00 -0.04 2.56 1.85 1bwyA19 MET 20 HE3 -0.61 -0.01 -0.10 -0.04 2.10 1.34 1bwyA19 LYS 21 H -0.02 0.55 -0.45 -0.55 8.42 7.95 1bwyA19 LYS 21 HA -0.05 -0.03 0.43 -0.75 4.32 3.91 1bwyA19 LYS 21 HB2 -0.03 -0.08 0.00 -0.04 1.87 1.72 1bwyA19 LYS 21 HB3 0.00 0.18 0.20 -0.04 1.79 2.13 1bwyA19 LYS 21 HG2 -0.00 0.02 0.06 -0.04 1.46 1.49 1bwyA19 LYS 21 HG3 -0.00 -0.06 0.02 -0.04 1.46 1.37 1bwyA19 LYS 21 HD2 0.00 0.11 0.15 -0.04 1.69 1.90 1bwyA19 LYS 21 HD3 0.00 -0.02 0.05 -0.04 1.68 1.67 1bwyA19 LYS 21 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1bwyA19 LYS 21 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.88 1bwyA19 SER 22 H -0.05 0.38 -0.22 -0.55 8.46 8.03 1bwyA19 SER 22 HA 0.01 0.02 0.34 -0.75 4.49 4.10 1bwyA19 SER 22 HB2 0.15 -0.04 0.07 -0.04 3.95 4.09 1bwyA19 SER 22 HB3 0.04 0.19 0.18 -0.04 3.93 4.30 1bwyA19 LEU 23 H -0.10 0.40 0.09 -0.55 8.37 8.21 1bwyA19 LEU 23 HA -0.34 0.14 0.47 -0.75 4.35 3.86 1bwyA19 LEU 23 HB2 -0.19 -0.17 0.04 -0.04 1.64 1.28 1bwyA19 LEU 23 HB3 -0.43 0.03 0.02 -0.04 1.64 1.22 1bwyA19 LEU 23 HG -0.33 0.25 -0.05 -0.04 1.64 1.47 1bwyA19 LEU 23 HD13 -0.22 -0.02 -0.13 -0.04 0.93 0.52 1bwyA19 LEU 23 HD23 -0.59 -0.00 -0.13 -0.04 0.89 0.13 1bwyA19 GLY 24 H -0.11 0.51 0.13 -0.55 8.43 8.42 1bwyA19 GLY 24 HA2 0.02 -0.01 0.27 -0.51 4.01 3.79 1bwyA19 GLY 24 HA3 0.01 0.12 0.26 -0.51 4.01 3.90 1bwyA19 VAL 25 H -0.11 -0.05 -0.15 -0.55 8.24 7.38 1bwyA19 VAL 25 HA 0.07 0.23 0.74 -0.75 4.13 4.42 1bwyA19 VAL 25 HB -0.09 0.33 -0.06 -0.04 2.12 2.26 1bwyA19 VAL 25 HG13 -0.13 -0.05 -0.14 -0.04 0.97 0.61 1bwyA19 VAL 25 HG23 -0.02 -0.05 -0.23 -0.04 0.95 0.61 1bwyA19 GLY 26 H -0.13 0.03 0.06 -0.55 8.43 7.85 1bwyA19 GLY 26 HA2 -0.01 0.08 0.02 -0.51 4.01 3.59 1bwyA19 GLY 26 HA3 -0.11 0.04 0.24 -0.51 4.01 3.66 1bwyA19 PHE 27 H -0.66 0.12 -0.09 -0.55 8.34 7.15 1bwyA19 PHE 27 HA 0.02 0.05 0.30 -0.75 4.62 4.24 1bwyA19 PHE 27 HB2 0.01 0.07 0.00 -0.04 3.15 3.20 1bwyA19 PHE 27 HB3 0.01 0.05 0.07 -0.04 3.06 3.15 1bwyA19 PHE 27 HD2 -0.00 0.12 -0.20 -0.04 7.28 7.16 1bwyA19 PHE 27 HE2 -0.01 0.12 -0.16 -0.04 7.38 7.29 1bwyA19 PHE 27 HZ -0.01 0.04 -0.07 -0.04 7.32 7.23 1bwyA19 ALA 28 H 0.22 0.22 0.23 -0.55 8.40 8.53 1bwyA19 ALA 28 HA 0.10 0.04 0.48 -0.75 4.34 4.20 1bwyA19 ALA 28 HB3 0.09 0.04 0.17 -0.04 1.41 1.67 1bwyA19 THR 29 H 0.10 0.33 0.12 -0.55 8.28 8.27 1bwyA19 THR 29 HA 0.08 0.09 0.39 -0.75 4.39 4.19 1bwyA19 THR 29 HB 0.05 -0.01 -0.02 -0.04 4.32 4.30 1bwyA19 THR 29 HG23 0.06 -0.00 -0.09 -0.04 1.22 1.14 1bwyA19 ARG 30 H 0.06 0.42 -0.90 -0.55 8.46 7.49 1bwyA19 ARG 30 HA 0.15 0.04 0.28 -0.75 4.34 4.06 1bwyA19 ARG 30 HB2 -0.00 -0.10 -0.16 -0.04 1.90 1.59 1bwyA19 ARG 30 HB3 -0.02 0.09 -0.32 -0.04 1.80 1.51 1bwyA19 ARG 30 HG2 0.07 -0.09 -0.24 -0.04 1.67 1.37 1bwyA19 ARG 30 HG3 -0.04 -0.07 -0.14 -0.04 1.67 1.39 1bwyA19 ARG 30 HD2 0.02 0.16 -0.13 -0.04 3.22 3.22 1bwyA19 ARG 30 HD3 0.02 0.02 -0.46 -0.04 3.22 2.76 1bwyA19 GLN 31 H 0.06 0.64 -0.13 -0.55 8.47 8.50 1bwyA19 GLN 31 HA 0.02 0.04 0.40 -0.75 4.36 4.06 1bwyA19 GLN 31 HB2 0.03 0.00 0.02 -0.04 2.15 2.16 1bwyA19 GLN 31 HB3 0.04 -0.04 0.06 -0.04 2.02 2.04 1bwyA19 GLN 31 HG2 0.05 -0.05 0.02 -0.04 2.40 2.37 1bwyA19 GLN 31 HG3 0.07 0.15 0.23 -0.04 2.39 2.80 1bwyA19 GLN 31 HE21 0.06 0.36 0.22 -0.04 6.97 7.57 1bwyA19 GLN 31 HE22 0.05 -0.03 0.01 -0.04 7.69 7.67 1bwyA19 VAL 32 H 0.06 0.66 -0.09 -0.55 8.24 8.33 1bwyA19 VAL 32 HA 0.04 -0.11 0.42 -0.75 4.13 3.73 1bwyA19 VAL 32 HB 0.08 0.06 0.17 -0.04 2.12 2.39 1bwyA19 VAL 32 HG13 0.08 0.02 -0.12 -0.04 0.97 0.91 1bwyA19 VAL 32 HG23 0.06 0.01 -0.01 -0.04 0.95 0.97 1bwyA19 GLY 33 H 0.11 0.56 -0.39 -0.55 8.43 8.16 1bwyA19 GLY 33 HA2 0.21 -0.02 0.28 -0.51 4.01 3.96 1bwyA19 GLY 33 HA3 0.29 0.02 0.26 -0.51 4.01 4.07 1bwyA19 ASN 34 H -0.02 0.52 -0.72 -0.55 8.53 7.78 1bwyA19 ASN 34 HA -0.15 0.11 0.56 -0.75 4.76 4.53 1bwyA19 ASN 34 HB2 -0.14 -0.02 0.17 -0.04 2.88 2.85 1bwyA19 ASN 34 HB3 -0.27 -0.10 -0.12 -0.04 2.79 2.26 1bwyA19 ASN 34 HD21 -0.03 0.35 -0.01 -0.04 7.03 7.30 1bwyA19 ASN 34 HD22 -0.01 -0.15 -0.09 -0.04 7.74 7.44 1bwyA19 MET 35 H -0.02 0.49 0.03 -0.55 8.47 8.43 1bwyA19 MET 35 HA -0.02 0.07 0.69 -0.75 4.52 4.52 1bwyA19 MET 35 HB2 -0.00 0.09 -0.30 -0.04 2.15 1.89 1bwyA19 MET 35 HB3 0.01 -0.08 -0.13 -0.04 2.03 1.80 1bwyA19 MET 35 HG2 0.01 -0.03 -0.15 -0.04 2.63 2.41 1bwyA19 MET 35 HG3 -0.00 0.01 0.05 -0.04 2.56 2.58 1bwyA19 MET 35 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 1bwyA19 THR 36 H 0.02 0.46 0.28 -0.55 8.28 8.49 1bwyA19 THR 36 HA 0.02 0.16 0.51 -0.75 4.39 4.33 1bwyA19 THR 36 HB 0.05 -0.02 0.15 -0.04 4.32 4.45 1bwyA19 THR 36 HG23 0.04 0.00 -0.02 -0.04 1.22 1.20 1bwyA19 LYS 37 H 0.02 0.23 -0.17 -0.55 8.42 7.94 1bwyA19 LYS 37 HA 0.02 0.08 0.25 -0.75 4.32 3.92 1bwyA19 LYS 37 HB2 0.04 -0.02 -0.12 -0.04 1.87 1.73 1bwyA19 LYS 37 HB3 0.04 -0.01 0.10 -0.04 1.79 1.88 1bwyA19 LYS 37 HG2 0.02 0.06 0.04 -0.04 1.46 1.54 1bwyA19 LYS 37 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1bwyA19 LYS 37 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 1bwyA19 LYS 37 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1bwyA19 LYS 37 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 1bwyA19 LYS 37 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1bwyA19 PRO 38 HA 0.10 0.14 0.42 -0.51 4.44 4.59 1bwyA19 PRO 38 HB2 0.14 -0.01 -0.02 -0.04 2.28 2.35 1bwyA19 PRO 38 HB3 0.11 -0.02 -0.07 -0.04 2.02 2.00 1bwyA19 PRO 38 HG2 0.04 -0.04 0.04 -0.04 2.03 2.03 1bwyA19 PRO 38 HG3 0.09 0.05 -0.05 -0.04 2.03 2.07 1bwyA19 PRO 38 HD2 0.01 0.07 -0.01 -0.04 3.68 3.70 1bwyA19 PRO 38 HD3 0.04 0.17 -0.31 -0.04 3.65 3.50 1bwyA19 THR 39 H 0.13 0.30 0.44 -0.55 8.28 8.59 1bwyA19 THR 39 HA 0.24 0.11 0.92 -0.75 4.39 4.91 1bwyA19 THR 39 HB 0.12 -0.10 0.10 -0.04 4.32 4.40 1bwyA19 THR 39 HG23 0.11 0.02 0.03 -0.04 1.22 1.34 1bwyA19 THR 40 H 0.25 0.74 0.30 -0.55 8.28 9.02 1bwyA19 THR 40 HA 0.11 0.20 0.91 -0.75 4.39 4.85 1bwyA19 THR 40 HB -0.17 -0.04 0.02 -0.04 4.32 4.09 1bwyA19 THR 40 HG23 -0.04 0.00 -0.23 -0.04 1.22 0.91 1bwyA19 ILE 41 H 0.09 0.30 0.21 -0.55 8.25 8.31 1bwyA19 ILE 41 HA 0.12 0.05 0.79 -0.75 4.18 4.38 1bwyA19 ILE 41 HB 0.06 0.06 0.20 -0.04 1.89 2.17 1bwyA19 ILE 41 HG12 0.05 0.01 0.03 -0.04 1.49 1.54 1bwyA19 ILE 41 HG13 0.07 -0.05 0.05 -0.04 1.21 1.24 1bwyA19 ILE 41 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 1bwyA19 ILE 41 HD13 0.04 0.00 -0.01 -0.04 0.88 0.87 1bwyA19 ILE 42 H 0.18 0.77 0.39 -0.55 8.25 9.03 1bwyA19 ILE 42 HA 0.07 0.15 0.91 -0.75 4.18 4.56 1bwyA19 ILE 42 HB 0.42 0.31 0.23 -0.04 1.89 2.81 1bwyA19 ILE 42 HG12 0.19 0.09 -0.30 -0.04 1.49 1.42 1bwyA19 ILE 42 HG13 -0.17 -0.03 -0.07 -0.04 1.21 0.89 1bwyA19 ILE 42 HG23 0.11 -0.05 -0.23 -0.04 0.93 0.72 1bwyA19 ILE 42 HD13 -0.06 -0.01 -0.06 -0.04 0.88 0.70 1bwyA19 GLU 43 H 0.02 0.66 0.17 -0.55 8.60 8.90 1bwyA19 GLU 43 HA 0.03 0.10 0.69 -0.75 4.29 4.37 1bwyA19 GLU 43 HB2 -0.01 -0.09 0.05 -0.04 2.09 2.00 1bwyA19 GLU 43 HB3 0.00 0.08 -0.07 -0.04 1.99 1.96 1bwyA19 GLU 43 HG2 0.03 0.04 -0.22 -0.04 2.34 2.15 1bwyA19 GLU 43 HG3 0.03 -0.01 -0.26 -0.04 2.34 2.06 1bwyA19 VAL 44 H 0.02 0.15 0.17 -0.55 8.24 8.03 1bwyA19 VAL 44 HA -0.04 0.07 0.80 -0.75 4.13 4.20 1bwyA19 VAL 44 HB 0.03 -0.05 0.13 -0.04 2.12 2.19 1bwyA19 VAL 44 HG13 0.00 -0.01 0.03 -0.04 0.97 0.95 1bwyA19 VAL 44 HG23 -0.01 0.05 -0.04 -0.04 0.95 0.92 1bwyA19 ASN 45 H -0.07 0.70 0.27 -0.55 8.53 8.89 1bwyA19 ASN 45 HA -0.04 0.13 0.68 -0.75 4.76 4.78 1bwyA19 ASN 45 HB2 -0.06 0.03 -0.12 -0.04 2.88 2.69 1bwyA19 ASN 45 HB3 -0.09 -0.08 -0.21 -0.04 2.79 2.38 1bwyA19 ASN 45 HD21 -0.08 -0.04 -0.10 -0.04 7.03 6.77 1bwyA19 ASN 45 HD22 -0.06 0.05 -0.03 -0.04 7.74 7.67 1bwyA19 GLY 46 H -0.04 0.11 0.08 -0.55 8.43 8.03 1bwyA19 GLY 46 HA2 -0.02 0.08 0.27 -0.51 4.01 3.82 1bwyA19 GLY 46 HA3 -0.03 -0.01 0.32 -0.51 4.01 3.78 1bwyA19 ASP 47 H -0.05 -0.13 -0.16 -0.55 8.40 7.51 1bwyA19 ASP 47 HA -0.03 0.20 0.81 -0.75 4.63 4.85 1bwyA19 ASP 47 HB2 -0.05 0.04 -0.02 -0.04 2.71 2.63 1bwyA19 ASP 47 HB3 -0.04 0.01 -0.02 -0.04 2.70 2.60 1bwyA19 THR 48 H -0.08 -0.22 -0.13 -0.55 8.28 7.30 1bwyA19 THR 48 HA -0.13 0.13 0.45 -0.75 4.39 4.09 1bwyA19 THR 48 HB -0.20 0.05 -0.05 -0.04 4.32 4.08 1bwyA19 THR 48 HG23 -0.17 -0.01 -0.39 -0.04 1.22 0.61 1bwyA19 VAL 49 H -0.40 0.79 0.36 -0.55 8.24 8.44 1bwyA19 VAL 49 HA -0.18 0.13 0.70 -0.75 4.13 4.02 1bwyA19 VAL 49 HB -0.22 0.04 0.02 -0.04 2.12 1.92 1bwyA19 VAL 49 HG13 -1.12 0.01 -0.06 -0.04 0.97 -0.25 1bwyA19 VAL 49 HG23 -0.13 0.01 -0.31 -0.04 0.95 0.48 1bwyA19 ILE 50 H -0.12 0.82 0.26 -0.55 8.25 8.66 1bwyA19 ILE 50 HA -0.07 0.22 1.01 -0.75 4.18 4.59 1bwyA19 ILE 50 HB -0.04 0.04 0.07 -0.04 1.89 1.92 1bwyA19 ILE 50 HG12 0.00 0.02 -0.24 -0.04 1.49 1.23 1bwyA19 ILE 50 HG13 -0.05 -0.08 -0.08 -0.04 1.21 0.97 1bwyA19 ILE 50 HG23 0.01 -0.02 -0.29 -0.04 0.93 0.59 1bwyA19 ILE 50 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.73 1bwyA19 ILE 51 H 0.06 0.74 0.33 -0.55 8.25 8.83 1bwyA19 ILE 51 HA 0.04 0.22 0.86 -0.75 4.18 4.54 1bwyA19 ILE 51 HB 0.15 0.02 0.02 -0.04 1.89 2.04 1bwyA19 ILE 51 HG12 0.07 -0.09 -0.28 -0.04 1.49 1.15 1bwyA19 ILE 51 HG13 0.02 0.10 -0.13 -0.04 1.21 1.16 1bwyA19 ILE 51 HG23 0.26 -0.01 0.06 -0.04 0.93 1.20 1bwyA19 ILE 51 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.72 1bwyA19 LYS 52 H 0.05 0.86 0.18 -0.55 8.42 8.95 1bwyA19 LYS 52 HA 0.05 0.15 0.94 -0.75 4.32 4.70 1bwyA19 LYS 52 HB2 0.04 0.04 0.06 -0.04 1.87 1.98 1bwyA19 LYS 52 HB3 0.04 -0.04 0.05 -0.04 1.79 1.80 1bwyA19 LYS 52 HG2 0.03 -0.04 -0.11 -0.04 1.46 1.29 1bwyA19 LYS 52 HG3 0.02 -0.02 -0.08 -0.04 1.46 1.34 1bwyA19 LYS 52 HD2 0.03 0.13 -0.07 -0.04 1.69 1.74 1bwyA19 LYS 52 HD3 0.02 -0.04 -0.08 -0.04 1.68 1.53 1bwyA19 LYS 52 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.88 1bwyA19 LYS 52 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1bwyA19 THR 53 H 0.06 0.54 0.20 -0.55 8.28 8.52 1bwyA19 THR 53 HA 0.08 0.15 0.65 -0.75 4.39 4.52 1bwyA19 THR 53 HB 0.06 -0.10 0.04 -0.04 4.32 4.28 1bwyA19 THR 53 HG23 0.09 0.02 -0.20 -0.04 1.22 1.09 1bwyA19 GLN 54 H 0.10 0.79 0.39 -0.55 8.47 9.20 1bwyA19 GLN 54 HA 0.06 0.07 0.86 -0.75 4.36 4.60 1bwyA19 GLN 54 HB2 0.10 -0.00 0.23 -0.04 2.15 2.43 1bwyA19 GLN 54 HB3 0.07 -0.04 0.09 -0.04 2.02 2.10 1bwyA19 GLN 54 HG2 0.06 -0.00 0.00 -0.04 2.40 2.42 1bwyA19 GLN 54 HG3 0.05 0.01 0.01 -0.04 2.39 2.42 1bwyA19 GLN 54 HE21 0.05 0.06 -0.50 -0.04 6.97 6.54 1bwyA19 GLN 54 HE22 0.06 0.35 -0.42 -0.04 7.69 7.63 1bwyA19 SER 55 H 0.07 0.46 0.14 -0.55 8.46 8.58 1bwyA19 SER 55 HA 0.08 0.15 0.69 -0.75 4.49 4.66 1bwyA19 SER 55 HB2 0.08 -0.01 -0.28 -0.04 3.95 3.70 1bwyA19 SER 55 HB3 0.07 0.05 -0.18 -0.04 3.93 3.83 1bwyA19 THR 56 H 0.08 0.05 -0.06 -0.55 8.28 7.80 1bwyA19 THR 56 HA 0.10 -0.05 0.37 -0.75 4.39 4.06 1bwyA19 THR 56 HB 0.08 0.11 -0.01 -0.04 4.32 4.46 1bwyA19 THR 56 HG23 0.08 -0.01 -0.05 -0.04 1.22 1.20 1bwyA19 PHE 57 H 0.14 0.10 0.03 -0.55 8.34 8.06 1bwyA19 PHE 57 HA 0.02 -0.01 0.38 -0.75 4.62 4.25 1bwyA19 PHE 57 HB2 0.02 -0.05 -0.08 -0.04 3.15 3.00 1bwyA19 PHE 57 HB3 0.02 0.15 0.37 -0.04 3.06 3.56 1bwyA19 PHE 57 HD2 0.02 0.00 -0.01 -0.04 7.28 7.25 1bwyA19 PHE 57 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.34 1bwyA19 PHE 57 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.28 1bwyA19 LYS 58 H 0.20 0.68 -0.27 -0.55 8.42 8.47 1bwyA19 LYS 58 HA -0.00 0.08 0.68 -0.75 4.32 4.32 1bwyA19 LYS 58 HB2 0.06 0.02 0.13 -0.04 1.87 2.04 1bwyA19 LYS 58 HB3 0.13 -0.01 0.12 -0.04 1.79 1.98 1bwyA19 LYS 58 HG2 0.08 -0.08 0.01 -0.04 1.46 1.43 1bwyA19 LYS 58 HG3 0.09 0.14 -0.09 -0.04 1.46 1.56 1bwyA19 LYS 58 HD2 0.06 -0.09 -0.19 -0.04 1.69 1.43 1bwyA19 LYS 58 HD3 0.05 0.02 -0.47 -0.04 1.68 1.24 1bwyA19 LYS 58 HE2 0.05 -0.04 0.06 -0.04 2.99 3.02 1bwyA19 LYS 58 HE3 0.05 -0.09 0.01 -0.04 2.99 2.93 1bwyA19 ASN 59 H 0.00 0.28 0.24 -0.55 8.53 8.50 1bwyA19 ASN 59 HA 0.04 0.16 0.48 -0.75 4.76 4.68 1bwyA19 ASN 59 HB2 -0.01 -0.04 -0.00 -0.04 2.88 2.79 1bwyA19 ASN 59 HB3 0.02 -0.02 0.06 -0.04 2.79 2.81 1bwyA19 ASN 59 HD21 0.02 0.27 -0.41 -0.04 7.03 6.87 1bwyA19 ASN 59 HD22 0.03 -0.11 0.02 -0.04 7.74 7.64 1bwyA19 THR 60 H 0.04 0.58 0.31 -0.55 8.28 8.67 1bwyA19 THR 60 HA 0.03 0.06 0.16 -0.75 4.39 3.88 1bwyA19 THR 60 HB 0.04 -0.02 -0.04 -0.04 4.32 4.26 1bwyA19 THR 60 HG23 0.03 0.02 0.10 -0.04 1.22 1.33 1bwyA19 GLU 61 H 0.05 0.27 0.23 -0.55 8.60 8.60 1bwyA19 GLU 61 HA 0.06 0.31 0.94 -0.75 4.29 4.84 1bwyA19 GLU 61 HB2 0.04 0.04 0.07 -0.04 2.09 2.20 1bwyA19 GLU 61 HB3 0.03 -0.00 -0.13 -0.04 1.99 1.85 1bwyA19 GLU 61 HG2 0.02 0.02 -0.06 -0.04 2.34 2.28 1bwyA19 GLU 61 HG3 0.03 -0.06 0.06 -0.04 2.34 2.34 1bwyA19 ILE 62 H 0.09 0.69 0.33 -0.55 8.25 8.82 1bwyA19 ILE 62 HA 0.13 0.09 0.47 -0.75 4.18 4.12 1bwyA19 ILE 62 HB 0.20 -0.02 0.01 -0.04 1.89 2.03 1bwyA19 ILE 62 HG12 0.11 -0.03 -0.30 -0.04 1.49 1.24 1bwyA19 ILE 62 HG13 0.16 -0.02 -0.13 -0.04 1.21 1.18 1bwyA19 ILE 62 HG23 0.33 0.01 -0.26 -0.04 0.93 0.97 1bwyA19 ILE 62 HD13 0.15 0.03 0.05 -0.04 0.88 1.07 1bwyA19 SER 63 H 0.11 0.20 0.12 -0.55 8.46 8.34 1bwyA19 SER 63 HA -0.05 0.18 0.84 -0.75 4.49 4.71 1bwyA19 SER 63 HB2 -0.11 -0.01 -0.05 -0.04 3.95 3.74 1bwyA19 SER 63 HB3 -0.03 -0.02 0.02 -0.04 3.93 3.86 1bwyA19 PHE 64 H -0.27 0.77 0.33 -0.55 8.34 8.63 1bwyA19 PHE 64 HA -0.23 0.14 0.67 -0.75 4.62 4.44 1bwyA19 PHE 64 HB2 0.01 0.01 -0.00 -0.04 3.15 3.13 1bwyA19 PHE 64 HB3 0.05 0.02 -0.26 -0.04 3.06 2.83 1bwyA19 PHE 64 HD2 -0.06 0.00 -0.43 -0.04 7.28 6.75 1bwyA19 PHE 64 HE2 -0.10 -0.02 -0.18 -0.04 7.38 7.03 1bwyA19 PHE 64 HZ -0.21 0.00 -0.15 -0.04 7.32 6.93 1bwyA19 LYS 65 H 0.16 0.24 0.08 -0.55 8.42 8.35 1bwyA19 LYS 65 HA -0.05 0.15 0.78 -0.75 4.32 4.45 1bwyA19 LYS 65 HB2 -0.07 -0.02 -0.12 -0.04 1.87 1.63 1bwyA19 LYS 65 HB3 0.03 -0.02 -0.11 -0.04 1.79 1.64 1bwyA19 LYS 65 HG2 -0.00 0.09 -0.21 -0.04 1.46 1.30 1bwyA19 LYS 65 HG3 0.02 -0.01 -0.45 -0.04 1.46 0.98 1bwyA19 LYS 65 HD2 -0.04 0.02 0.03 -0.04 1.69 1.65 1bwyA19 LYS 65 HD3 -0.04 -0.10 -0.18 -0.04 1.68 1.32 1bwyA19 LYS 65 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.87 1bwyA19 LYS 65 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 1bwyA19 LEU 66 H 0.05 0.23 -0.02 -0.55 8.37 8.09 1bwyA19 LEU 66 HA 0.14 0.05 0.44 -0.75 4.35 4.22 1bwyA19 LEU 66 HB2 0.08 -0.02 0.10 -0.04 1.64 1.76 1bwyA19 LEU 66 HB3 0.12 -0.01 0.02 -0.04 1.64 1.74 1bwyA19 LEU 66 HG 0.05 0.02 0.08 -0.04 1.64 1.75 1bwyA19 LEU 66 HD13 0.09 0.01 0.06 -0.04 0.93 1.05 1bwyA19 LEU 66 HD23 0.05 0.01 0.01 -0.04 0.89 0.91 1bwyA19 GLY 67 H 0.09 0.54 -0.17 -0.55 8.43 8.34 1bwyA19 GLY 67 HA2 0.04 0.04 0.49 -0.51 4.01 4.07 1bwyA19 GLY 67 HA3 0.04 0.09 0.76 -0.51 4.01 4.38 1bwyA19 VAL 68 H 0.07 0.70 0.48 -0.55 8.24 8.94 1bwyA19 VAL 68 HA 0.06 0.06 0.37 -0.75 4.13 3.86 1bwyA19 VAL 68 HB 0.04 0.09 -0.16 -0.04 2.12 2.05 1bwyA19 VAL 68 HG13 0.14 -0.00 -0.14 -0.04 0.97 0.92 1bwyA19 VAL 68 HG23 0.04 -0.00 0.18 -0.04 0.95 1.12 1bwyA19 GLU 69 H 0.11 0.27 0.28 -0.55 8.60 8.72 1bwyA19 GLU 69 HA 0.10 0.20 0.75 -0.75 4.29 4.58 1bwyA19 GLU 69 HB2 -0.02 0.13 0.28 -0.04 2.09 2.43 1bwyA19 GLU 69 HB3 0.01 -0.07 0.17 -0.04 1.99 2.06 1bwyA19 GLU 69 HG2 0.04 -0.05 0.08 -0.04 2.34 2.36 1bwyA19 GLU 69 HG3 0.04 0.01 -0.07 -0.04 2.34 2.28 1bwyA19 PHE 70 H -0.19 0.75 0.39 -0.55 8.34 8.74 1bwyA19 PHE 70 HA 0.01 0.04 0.60 -0.75 4.62 4.51 1bwyA19 PHE 70 HB2 0.01 0.07 0.13 -0.04 3.15 3.32 1bwyA19 PHE 70 HB3 0.01 0.11 -0.02 -0.04 3.06 3.12 1bwyA19 PHE 70 HD2 0.01 0.08 -0.32 -0.04 7.28 7.01 1bwyA19 PHE 70 HE2 0.00 -0.05 -0.01 -0.04 7.38 7.28 1bwyA19 PHE 70 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 1bwyA19 ASP 71 H 0.15 0.13 0.23 -0.55 8.40 8.36 1bwyA19 ASP 71 HA -0.01 0.14 0.87 -0.75 4.63 4.87 1bwyA19 ASP 71 HB2 0.05 -0.04 0.21 -0.04 2.71 2.90 1bwyA19 ASP 71 HB3 0.07 -0.00 0.13 -0.04 2.70 2.87 1bwyA19 GLU 72 H 0.01 0.75 0.52 -0.55 8.60 9.34 1bwyA19 GLU 72 HA 0.16 0.11 0.83 -0.75 4.29 4.64 1bwyA19 GLU 72 HB2 -0.19 0.02 -0.24 -0.04 2.09 1.63 1bwyA19 GLU 72 HB3 -0.08 0.02 -0.14 -0.04 1.99 1.74 1bwyA19 GLU 72 HG2 0.09 -0.00 -0.22 -0.04 2.34 2.17 1bwyA19 GLU 72 HG3 0.21 -0.00 0.04 -0.04 2.34 2.56 1bwyA19 THR 73 H 0.10 0.26 0.22 -0.55 8.28 8.30 1bwyA19 THR 73 HA 0.05 0.32 0.55 -0.75 4.39 4.55 1bwyA19 THR 73 HB 0.04 0.08 0.03 -0.04 4.32 4.43 1bwyA19 THR 73 HG23 0.04 -0.02 -0.07 -0.04 1.22 1.14 1bwyA19 THR 74 H 0.03 0.74 0.19 -0.55 8.28 8.69 1bwyA19 THR 74 HA 0.04 0.12 0.56 -0.75 4.39 4.35 1bwyA19 THR 74 HB 0.07 0.26 0.06 -0.04 4.32 4.66 1bwyA19 THR 74 HG23 0.06 -0.06 -0.17 -0.04 1.22 1.01 1bwyA19 ALA 75 H 0.03 0.21 0.12 -0.55 8.40 8.21 1bwyA19 ALA 75 HA 0.01 0.12 0.48 -0.75 4.34 4.20 1bwyA19 ALA 75 HB3 0.02 0.03 0.20 -0.04 1.41 1.62 1bwyA19 ASP 76 H -0.00 0.49 -0.05 -0.55 8.40 8.29 1bwyA19 ASP 76 HA -0.00 0.09 0.32 -0.75 4.63 4.29 1bwyA19 ASP 76 HB2 -0.00 -0.02 -0.08 -0.04 2.71 2.57 1bwyA19 ASP 76 HB3 0.02 0.19 0.23 -0.04 2.70 3.10 1bwyA19 ASP 77 H 0.00 0.08 -0.11 -0.55 8.40 7.83 1bwyA19 ASP 77 HA -0.12 0.15 0.40 -0.75 4.63 4.31 1bwyA19 ASP 77 HB2 0.02 -0.04 -0.06 -0.04 2.71 2.59 1bwyA19 ASP 77 HB3 0.06 0.01 -0.09 -0.04 2.70 2.64 1bwyA19 ARG 78 H -0.02 0.18 -0.14 -0.55 8.46 7.93 1bwyA19 ARG 78 HA -0.03 0.00 0.29 -0.75 4.34 3.86 1bwyA19 ARG 78 HB2 -0.13 0.29 0.13 -0.04 1.90 2.14 1bwyA19 ARG 78 HB3 -0.07 -0.13 0.22 -0.04 1.80 1.78 1bwyA19 ARG 78 HG2 -0.10 -0.03 -0.01 -0.04 1.67 1.49 1bwyA19 ARG 78 HG3 -0.10 -0.01 -0.17 -0.04 1.67 1.35 1bwyA19 ARG 78 HD2 -0.34 -0.01 -0.04 -0.04 3.22 2.78 1bwyA19 ARG 78 HD3 -0.21 0.06 -0.04 -0.04 3.22 2.99 1bwyA19 LYS 79 H -0.01 0.15 0.23 -0.55 8.42 8.23 1bwyA19 LYS 79 HA 0.04 0.15 1.03 -0.75 4.32 4.79 1bwyA19 LYS 79 HB2 0.02 -0.07 0.18 -0.04 1.87 1.96 1bwyA19 LYS 79 HB3 0.03 -0.01 0.16 -0.04 1.79 1.92 1bwyA19 LYS 79 HG2 0.04 0.09 0.05 -0.04 1.46 1.60 1bwyA19 LYS 79 HG3 0.03 0.01 0.15 -0.04 1.46 1.62 1bwyA19 LYS 79 HD2 0.03 0.00 0.00 -0.04 1.69 1.68 1bwyA19 LYS 79 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1bwyA19 LYS 79 HE2 0.02 -0.01 0.02 -0.04 2.99 2.99 1bwyA19 LYS 79 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 1bwyA19 VAL 80 H 0.05 0.77 0.36 -0.55 8.24 8.86 1bwyA19 VAL 80 HA 0.15 0.14 0.68 -0.75 4.13 4.35 1bwyA19 VAL 80 HB 0.22 0.25 -0.54 -0.04 2.12 2.01 1bwyA19 VAL 80 HG13 0.07 -0.03 -0.39 -0.04 0.97 0.58 1bwyA19 VAL 80 HG23 0.24 -0.01 -0.31 -0.04 0.95 0.83 1bwyA19 LYS 81 H -0.01 0.74 0.34 -0.55 8.42 8.93 1bwyA19 LYS 81 HA -0.14 0.17 1.05 -0.75 4.32 4.64 1bwyA19 LYS 81 HB2 -0.08 0.01 0.20 -0.04 1.87 1.95 1bwyA19 LYS 81 HB3 -0.09 0.00 0.04 -0.04 1.79 1.69 1bwyA19 LYS 81 HG2 -0.02 0.02 -0.07 -0.04 1.46 1.34 1bwyA19 LYS 81 HG3 -0.02 0.08 0.01 -0.04 1.46 1.50 1bwyA19 LYS 81 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 1bwyA19 LYS 81 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1bwyA19 LYS 81 HE2 -0.00 -0.06 0.07 -0.04 2.99 2.96 1bwyA19 LYS 81 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 1bwyA19 SER 82 H -0.51 0.69 0.33 -0.55 8.46 8.41 1bwyA19 SER 82 HA -0.13 0.21 0.96 -0.75 4.49 4.77 1bwyA19 SER 82 HB2 -1.85 0.03 0.13 -0.04 3.95 2.23 1bwyA19 SER 82 HB3 -0.63 -0.02 -0.05 -0.04 3.93 3.20 1bwyA19 ILE 83 H -0.08 0.81 0.32 -0.55 8.25 8.75 1bwyA19 ILE 83 HA -0.04 0.13 0.77 -0.75 4.18 4.29 1bwyA19 ILE 83 HB -0.06 0.01 0.10 -0.04 1.89 1.90 1bwyA19 ILE 83 HG12 -0.03 -0.02 -0.16 -0.04 1.49 1.24 1bwyA19 ILE 83 HG13 -0.01 0.05 -0.03 -0.04 1.21 1.18 1bwyA19 ILE 83 HG23 -0.08 0.00 0.01 -0.04 0.93 0.83 1bwyA19 ILE 83 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 1bwyA19 VAL 84 H 0.02 0.81 0.42 -0.55 8.24 8.94 1bwyA19 VAL 84 HA -0.03 0.29 1.23 -0.75 4.13 4.86 1bwyA19 VAL 84 HB 0.07 0.12 0.29 -0.04 2.12 2.57 1bwyA19 VAL 84 HG13 -0.05 -0.04 -0.17 -0.04 0.97 0.66 1bwyA19 VAL 84 HG23 -0.31 -0.01 -0.13 -0.04 0.95 0.46 1bwyA19 THR 85 H -0.01 0.78 0.41 -0.55 8.28 8.91 1bwyA19 THR 85 HA 0.03 0.05 0.35 -0.75 4.39 4.06 1bwyA19 THR 85 HB 0.00 -0.03 -0.07 -0.04 4.32 4.18 1bwyA19 THR 85 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 1bwyA19 LEU 86 H 0.03 0.21 0.13 -0.55 8.37 8.19 1bwyA19 LEU 86 HA 0.02 0.06 1.16 -0.75 4.35 4.83 1bwyA19 LEU 86 HB2 0.05 0.12 0.02 -0.04 1.64 1.78 1bwyA19 LEU 86 HB3 0.05 -0.09 0.07 -0.04 1.64 1.64 1bwyA19 LEU 86 HG 0.03 -0.06 0.10 -0.04 1.64 1.67 1bwyA19 LEU 86 HD13 0.03 -0.01 -0.29 -0.04 0.93 0.63 1bwyA19 LEU 86 HD23 0.06 0.01 0.01 -0.04 0.89 0.93 1bwyA19 ASP 87 H 0.02 0.64 0.35 -0.55 8.40 8.86 1bwyA19 ASP 87 HA 0.01 0.22 0.76 -0.75 4.63 4.86 1bwyA19 ASP 87 HB2 0.01 -0.04 0.16 -0.04 2.71 2.80 1bwyA19 ASP 87 HB3 0.00 0.05 0.05 -0.04 2.70 2.77 1bwyA19 GLY 88 H 0.01 0.14 0.09 -0.55 8.43 8.14 1bwyA19 GLY 88 HA2 0.02 0.07 0.36 -0.51 4.01 3.94 1bwyA19 GLY 88 HA3 0.02 0.03 0.27 -0.51 4.01 3.82 1bwyA19 GLY 89 H 0.03 -0.03 -0.54 -0.55 8.43 7.34 1bwyA19 GLY 89 HA2 0.05 0.14 0.35 -0.51 4.01 4.04 1bwyA19 GLY 89 HA3 0.04 0.01 0.46 -0.51 4.01 4.01 1bwyA19 LYS 90 H 0.05 0.46 0.11 -0.55 8.42 8.48 1bwyA19 LYS 90 HA 0.09 0.08 0.27 -0.75 4.32 4.01 1bwyA19 LYS 90 HB2 0.02 0.11 -0.10 -0.04 1.87 1.85 1bwyA19 LYS 90 HB3 0.04 0.18 0.21 -0.04 1.79 2.17 1bwyA19 LYS 90 HG2 0.02 -0.21 -0.19 -0.04 1.46 1.04 1bwyA19 LYS 90 HG3 0.00 -0.00 -0.29 -0.04 1.46 1.13 1bwyA19 LYS 90 HD2 0.00 -0.03 -0.13 -0.04 1.69 1.49 1bwyA19 LYS 90 HD3 0.01 0.05 -0.15 -0.04 1.68 1.54 1bwyA19 LYS 90 HE2 0.01 0.01 -0.11 -0.04 2.99 2.86 1bwyA19 LYS 90 HE3 0.02 0.15 -0.18 -0.04 2.99 2.95 1bwyA19 LEU 91 H 0.00 0.67 0.35 -0.55 8.37 8.85 1bwyA19 LEU 91 HA 0.01 0.05 0.85 -0.75 4.35 4.51 1bwyA19 LEU 91 HB2 0.00 -0.02 -0.00 -0.04 1.64 1.58 1bwyA19 LEU 91 HB3 -0.03 0.01 0.09 -0.04 1.64 1.68 1bwyA19 LEU 91 HG -0.23 0.01 0.17 -0.04 1.64 1.56 1bwyA19 LEU 91 HD13 -0.11 -0.01 -0.26 -0.04 0.93 0.52 1bwyA19 LEU 91 HD23 -0.61 -0.00 -0.05 -0.04 0.89 0.19 1bwyA19 VAL 92 H -0.02 0.62 0.32 -0.55 8.24 8.61 1bwyA19 VAL 92 HA -0.05 0.08 0.91 -0.75 4.13 4.31 1bwyA19 VAL 92 HB -0.02 0.11 0.23 -0.04 2.12 2.39 1bwyA19 VAL 92 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.74 1bwyA19 VAL 92 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 1bwyA19 HIS 93 H -0.07 0.69 0.20 -0.55 8.41 8.69 1bwyA19 HIS 93 HA -0.21 0.09 0.94 -0.75 4.63 4.70 1bwyA19 HIS 93 HB2 -0.62 -0.05 0.02 -0.04 3.26 2.57 1bwyA19 HIS 93 HB3 -0.34 0.16 0.24 -0.04 3.20 3.22 1bwyA19 HIS 93 HD2 -0.22 0.22 -0.30 -0.04 6.97 6.62 1bwyA19 HIS 93 HE1 -0.10 -0.03 -0.15 -0.04 7.75 7.43 1bwyA19 VAL 94 H 0.01 0.72 0.34 -0.55 8.24 8.77 1bwyA19 VAL 94 HA -0.15 0.20 0.92 -0.75 4.13 4.34 1bwyA19 VAL 94 HB -0.07 0.10 0.20 -0.04 2.12 2.30 1bwyA19 VAL 94 HG13 -0.14 -0.01 -0.14 -0.04 0.97 0.63 1bwyA19 VAL 94 HG23 -0.06 -0.01 -0.09 -0.04 0.95 0.75 1bwyA19 GLN 95 H -0.28 0.72 0.30 -0.55 8.47 8.66 1bwyA19 GLN 95 HA -0.17 0.15 0.77 -0.75 4.36 4.36 1bwyA19 GLN 95 HB2 -0.51 0.04 -0.16 -0.04 2.15 1.47 1bwyA19 GLN 95 HB3 -0.31 -0.03 0.19 -0.04 2.02 1.83 1bwyA19 GLN 95 HG2 0.09 -0.02 -0.10 -0.04 2.40 2.33 1bwyA19 GLN 95 HG3 0.13 0.02 -0.16 -0.04 2.39 2.34 1bwyA19 GLN 95 HE21 0.04 0.04 -0.23 -0.04 6.97 6.78 1bwyA19 GLN 95 HE22 0.13 -0.04 -0.21 -0.04 7.69 7.53 1bwyA19 LYS 96 H -0.20 0.83 0.36 -0.55 8.42 8.85 1bwyA19 LYS 96 HA -0.62 0.10 0.93 -0.75 4.32 3.98 1bwyA19 LYS 96 HB2 -0.22 -0.06 -0.08 -0.04 1.87 1.47 1bwyA19 LYS 96 HB3 -0.16 0.08 0.20 -0.04 1.79 1.87 1bwyA19 LYS 96 HG2 -0.16 0.01 -0.27 -0.04 1.46 1.00 1bwyA19 LYS 96 HG3 -0.20 -0.00 -0.12 -0.04 1.46 1.10 1bwyA19 LYS 96 HD2 -0.09 0.00 -0.06 -0.04 1.69 1.51 1bwyA19 LYS 96 HD3 -0.09 -0.03 -0.09 -0.04 1.68 1.44 1bwyA19 LYS 96 HE2 -0.11 0.02 -0.09 -0.04 2.99 2.77 1bwyA19 LYS 96 HE3 -0.07 -0.01 -0.07 -0.04 2.99 2.80 1bwyA19 TRP 97 H -0.93 0.20 0.23 -0.55 7.97 6.93 1bwyA19 TRP 97 HA -0.05 0.13 0.99 -0.75 4.62 4.93 1bwyA19 TRP 97 HB2 -0.04 0.04 0.07 -0.04 3.23 3.26 1bwyA19 TRP 97 HB3 -0.05 0.13 0.12 -0.04 3.23 3.38 1bwyA19 TRP 97 HD1 -0.04 0.05 0.08 -0.04 7.22 7.27 1bwyA19 TRP 97 HE1 -0.08 0.04 -0.05 -0.04 10.20 10.07 1bwyA19 TRP 97 HE3 -0.09 0.02 -0.17 -0.04 7.59 7.31 1bwyA19 TRP 97 HZ2 -0.50 -0.00 -0.10 -0.04 7.44 6.79 1bwyA19 TRP 97 HZ3 -0.13 -0.05 -0.10 -0.04 7.13 6.80 1bwyA19 TRP 97 HH2 -0.24 -0.04 -0.08 -0.04 7.19 6.78 1bwyA19 ASN 98 H 0.02 0.15 0.10 -0.55 8.53 8.26 1bwyA19 ASN 98 HA 0.05 0.06 0.77 -0.75 4.76 4.89 1bwyA19 ASN 98 HB2 0.09 0.01 0.01 -0.04 2.88 2.95 1bwyA19 ASN 98 HB3 0.12 0.14 -0.10 -0.04 2.79 2.91 1bwyA19 ASN 98 HD21 0.20 0.01 0.14 -0.04 7.03 7.34 1bwyA19 ASN 98 HD22 0.22 0.04 0.03 -0.04 7.74 8.00 1bwyA19 GLY 99 H -0.02 0.17 0.12 -0.55 8.43 8.16 1bwyA19 GLY 99 HA2 -0.03 0.01 0.33 -0.51 4.01 3.82 1bwyA19 GLY 99 HA3 0.01 0.08 0.38 -0.51 4.01 3.97 1bwyA19 GLN 100 H -0.14 0.17 -0.20 -0.55 8.47 7.75 1bwyA19 GLN 100 HA -0.11 0.06 0.48 -0.75 4.36 4.03 1bwyA19 GLN 100 HB2 -0.03 -0.03 0.14 -0.04 2.15 2.19 1bwyA19 GLN 100 HB3 0.01 0.21 -0.12 -0.04 2.02 2.08 1bwyA19 GLN 100 HG2 -0.16 -0.19 -0.21 -0.04 2.40 1.80 1bwyA19 GLN 100 HG3 -0.37 -0.04 -0.30 -0.04 2.39 1.63 1bwyA19 GLN 100 HE21 0.17 0.44 0.04 -0.04 6.97 7.57 1bwyA19 GLN 100 HE22 0.23 -0.04 0.00 -0.04 7.69 7.84 1bwyA19 GLU 101 H -0.23 0.36 0.27 -0.55 8.60 8.45 1bwyA19 GLU 101 HA -0.92 0.18 0.67 -0.75 4.29 3.46 1bwyA19 GLU 101 HB2 -0.34 0.01 -0.18 -0.04 2.09 1.54 1bwyA19 GLU 101 HB3 -0.35 0.02 -0.08 -0.04 1.99 1.54 1bwyA19 GLU 101 HG2 -0.18 -0.08 -0.11 -0.04 2.34 1.92 1bwyA19 GLU 101 HG3 -0.17 0.02 -0.17 -0.04 2.34 1.98 1bwyA19 THR 102 H -0.59 0.67 0.38 -0.55 8.28 8.18 1bwyA19 THR 102 HA -0.08 0.20 1.06 -0.75 4.39 4.81 1bwyA19 THR 102 HB 0.11 0.09 -0.02 -0.04 4.32 4.45 1bwyA19 THR 102 HG23 -0.24 -0.02 -0.12 -0.04 1.22 0.80 1bwyA19 SER 103 H -0.00 0.75 0.39 -0.55 8.46 9.06 1bwyA19 SER 103 HA -0.11 0.10 0.72 -0.75 4.49 4.45 1bwyA19 SER 103 HB2 -0.05 -0.00 0.02 -0.04 3.95 3.88 1bwyA19 SER 103 HB3 -0.04 -0.00 0.08 -0.04 3.93 3.92 1bwyA19 LEU 104 H -0.15 0.66 0.21 -0.55 8.37 8.54 1bwyA19 LEU 104 HA -0.11 0.20 0.60 -0.75 4.35 4.29 1bwyA19 LEU 104 HB2 -0.34 0.03 0.22 -0.04 1.64 1.50 1bwyA19 LEU 104 HB3 -0.17 -0.03 0.07 -0.04 1.64 1.46 1bwyA19 LEU 104 HG -0.14 0.13 -0.05 -0.04 1.64 1.54 1bwyA19 LEU 104 HD13 -0.42 -0.01 -0.26 -0.04 0.93 0.20 1bwyA19 LEU 104 HD23 -0.15 -0.02 -0.10 -0.04 0.89 0.58 1bwyA19 VAL 105 H -0.07 0.59 0.16 -0.55 8.24 8.37 1bwyA19 VAL 105 HA -0.07 0.24 1.15 -0.75 4.13 4.69 1bwyA19 VAL 105 HB -0.04 -0.07 0.03 -0.04 2.12 2.00 1bwyA19 VAL 105 HG13 -0.03 0.03 0.06 -0.04 0.97 0.99 1bwyA19 VAL 105 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.76 1bwyA19 ARG 106 H -0.08 0.75 0.40 -0.55 8.46 8.97 1bwyA19 ARG 106 HA -0.07 0.35 0.97 -0.75 4.34 4.84 1bwyA19 ARG 106 HB2 -0.30 -0.07 -0.04 -0.04 1.90 1.44 1bwyA19 ARG 106 HB3 -0.21 0.00 -0.10 -0.04 1.80 1.46 1bwyA19 ARG 106 HG2 -0.13 0.00 -0.49 -0.04 1.67 1.01 1bwyA19 ARG 106 HG3 -0.17 0.07 -0.11 -0.04 1.67 1.41 1bwyA19 ARG 106 HD2 -0.13 0.00 -0.15 -0.04 3.22 2.90 1bwyA19 ARG 106 HD3 -0.26 -0.03 -0.12 -0.04 3.22 2.77 1bwyA19 GLU 107 H 0.00 0.49 0.27 -0.55 8.60 8.82 1bwyA19 GLU 107 HA 0.27 0.04 0.11 -0.75 4.29 3.96 1bwyA19 GLU 107 HB2 0.09 0.03 0.26 -0.04 2.09 2.42 1bwyA19 GLU 107 HB3 0.07 -0.01 0.04 -0.04 1.99 2.05 1bwyA19 GLU 107 HG2 0.09 0.19 -0.05 -0.04 2.34 2.53 1bwyA19 GLU 107 HG3 0.09 0.06 -0.21 -0.04 2.34 2.25 1bwyA19 MET 108 H 0.16 0.21 0.07 -0.55 8.47 8.37 1bwyA19 MET 108 HA 0.10 0.29 0.94 -0.75 4.52 5.10 1bwyA19 MET 108 HB2 0.20 -0.05 -0.10 -0.04 2.15 2.16 1bwyA19 MET 108 HB3 0.13 -0.02 0.05 -0.04 2.03 2.14 1bwyA19 MET 108 HG2 0.22 0.13 -0.36 -0.04 2.63 2.57 1bwyA19 MET 108 HG3 0.40 -0.01 -0.23 -0.04 2.56 2.67 1bwyA19 MET 108 HE3 0.09 0.02 -0.33 -0.04 2.10 1.83 1bwyA19 VAL 109 H 0.08 0.44 0.20 -0.55 8.24 8.41 1bwyA19 VAL 109 HA 0.06 0.21 0.55 -0.75 4.13 4.18 1bwyA19 VAL 109 HB 0.04 -0.08 0.17 -0.04 2.12 2.21 1bwyA19 VAL 109 HG13 0.05 0.03 -0.11 -0.04 0.97 0.90 1bwyA19 VAL 109 HG23 0.04 0.00 -0.03 -0.04 0.95 0.92 1bwyA19 ASP 110 H 0.04 0.13 0.11 -0.55 8.40 8.13 1bwyA19 ASP 110 HA 0.04 0.05 0.38 -0.75 4.63 4.35 1bwyA19 ASP 110 HB2 0.04 0.02 0.03 -0.04 2.71 2.76 1bwyA19 ASP 110 HB3 0.06 0.09 -0.14 -0.04 2.70 2.66 1bwyA19 GLY 111 H 0.07 0.07 0.24 -0.55 8.43 8.26 1bwyA19 GLY 111 HA2 0.08 0.15 0.57 -0.51 4.01 4.30 1bwyA19 GLY 111 HA3 0.06 -0.02 0.37 -0.51 4.01 3.92 1bwyA19 LYS 112 H 0.13 0.65 0.28 -0.55 8.42 8.92 1bwyA19 LYS 112 HA 0.29 0.14 0.91 -0.75 4.32 4.91 1bwyA19 LYS 112 HB2 0.10 -0.11 -0.02 -0.04 1.87 1.80 1bwyA19 LYS 112 HB3 0.14 0.10 -0.01 -0.04 1.79 1.99 1bwyA19 LYS 112 HG2 0.13 0.13 -0.01 -0.04 1.46 1.67 1bwyA19 LYS 112 HG3 0.09 -0.13 -0.39 -0.04 1.46 0.99 1bwyA19 LYS 112 HD2 0.06 -0.06 -0.10 -0.04 1.69 1.55 1bwyA19 LYS 112 HD3 0.08 -0.01 -0.16 -0.04 1.68 1.55 1bwyA19 LYS 112 HE2 0.06 0.05 -0.08 -0.04 2.99 2.98 1bwyA19 LYS 112 HE3 0.05 -0.02 -0.07 -0.04 2.99 2.91 1bwyA19 LEU 113 H 0.31 0.71 0.27 -0.55 8.37 9.11 1bwyA19 LEU 113 HA -0.00 0.17 0.86 -0.75 4.35 4.62 1bwyA19 LEU 113 HB2 -0.92 0.01 -0.07 -0.04 1.64 0.62 1bwyA19 LEU 113 HB3 -0.53 -0.04 0.05 -0.04 1.64 1.08 1bwyA19 LEU 113 HG -0.23 -0.07 -0.35 -0.04 1.64 0.95 1bwyA19 LEU 113 HD13 -1.20 0.01 -0.17 -0.04 0.93 -0.47 1bwyA19 LEU 113 HD23 -0.20 0.00 -0.43 -0.04 0.89 0.22 1bwyA19 ILE 114 H 0.03 0.69 0.37 -0.55 8.25 8.78 1bwyA19 ILE 114 HA 0.05 0.04 0.69 -0.75 4.18 4.21 1bwyA19 ILE 114 HB 0.03 0.02 0.23 -0.04 1.89 2.13 1bwyA19 ILE 114 HG12 0.05 -0.02 -0.08 -0.04 1.49 1.39 1bwyA19 ILE 114 HG13 0.06 0.11 -0.04 -0.04 1.21 1.29 1bwyA19 ILE 114 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.74 1bwyA19 ILE 114 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.84 1bwyA19 LEU 115 H 0.06 0.60 0.33 -0.55 8.37 8.82 1bwyA19 LEU 115 HA -0.03 0.29 0.97 -0.75 4.35 4.82 1bwyA19 LEU 115 HB2 0.03 -0.06 0.02 -0.04 1.64 1.59 1bwyA19 LEU 115 HB3 0.12 0.16 0.22 -0.04 1.64 2.10 1bwyA19 LEU 115 HG 0.02 -0.03 -0.10 -0.04 1.64 1.48 1bwyA19 LEU 115 HD13 -0.08 -0.00 -0.40 -0.04 0.93 0.40 1bwyA19 LEU 115 HD23 -0.09 0.03 -0.19 -0.04 0.89 0.60 1bwyA19 THR 116 H -0.03 0.72 0.26 -0.55 8.28 8.68 1bwyA19 THR 116 HA -0.02 0.12 0.96 -0.75 4.39 4.69 1bwyA19 THR 116 HB -0.02 -0.03 0.11 -0.04 4.32 4.35 1bwyA19 THR 116 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.15 1bwyA19 LEU 117 H -0.05 0.66 0.21 -0.55 8.37 8.64 1bwyA19 LEU 117 HA -0.08 0.38 0.86 -0.75 4.35 4.76 1bwyA19 LEU 117 HB2 -0.20 -0.01 -0.28 -0.04 1.64 1.10 1bwyA19 LEU 117 HB3 -0.29 -0.01 0.08 -0.04 1.64 1.37 1bwyA19 LEU 117 HG -1.20 -0.04 -0.11 -0.04 1.64 0.25 1bwyA19 LEU 117 HD13 -0.13 0.06 -0.06 -0.04 0.93 0.75 1bwyA19 LEU 117 HD23 -0.63 -0.01 -0.13 -0.04 0.89 0.08 1bwyA19 THR 118 H 0.05 0.27 0.21 -0.55 8.28 8.25 1bwyA19 THR 118 HA 0.22 0.17 1.08 -0.75 4.39 5.11 1bwyA19 THR 118 HB 0.04 -0.04 0.09 -0.04 4.32 4.37 1bwyA19 THR 118 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 1bwyA19 HIS 119 H 0.25 0.79 0.43 -0.55 8.41 9.33 1bwyA19 HIS 119 HA -0.04 0.10 0.89 -0.75 4.63 4.82 1bwyA19 HIS 119 HB2 -0.26 -0.03 -0.14 -0.04 3.26 2.80 1bwyA19 HIS 119 HB3 -0.40 0.10 0.03 -0.04 3.20 2.88 1bwyA19 HIS 119 HD2 -0.67 -0.04 -0.13 -0.04 6.97 6.09 1bwyA19 HIS 119 HE1 0.10 -0.03 -0.02 -0.04 7.75 7.76 1bwyA19 GLY 120 H 0.04 0.22 0.19 -0.55 8.43 8.33 1bwyA19 GLY 120 HA2 -0.11 0.00 0.60 -0.51 4.01 3.99 1bwyA19 GLY 120 HA3 -0.11 0.06 0.43 -0.51 4.01 3.88 1bwyA19 THR 121 H -0.18 0.13 0.26 -0.55 8.28 7.94 1bwyA19 THR 121 HA -0.15 -0.03 0.37 -0.75 4.39 3.82 1bwyA19 THR 121 HB -0.69 0.08 0.24 -0.04 4.32 3.91 1bwyA19 THR 121 HG23 -0.09 -0.01 -0.00 -0.04 1.22 1.08 1bwyA19 ALA 122 H -0.22 0.65 0.07 -0.55 8.40 8.35 1bwyA19 ALA 122 HA 0.04 0.08 0.78 -0.75 4.34 4.49 1bwyA19 ALA 122 HB3 0.09 0.03 -0.25 -0.04 1.41 1.24 1bwyA19 VAL 123 H 0.18 0.24 0.24 -0.55 8.24 8.35 1bwyA19 VAL 123 HA 0.27 0.23 1.05 -0.75 4.13 4.93 1bwyA19 VAL 123 HB 0.09 -0.00 -0.13 -0.04 2.12 2.04 1bwyA19 VAL 123 HG13 0.06 -0.01 -0.03 -0.04 0.97 0.94 1bwyA19 VAL 123 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.89 1bwyA19 CYS 124 H -0.03 0.65 0.38 -0.55 8.50 8.95 1bwyA19 CYS 124 HA 0.05 0.08 0.34 -0.75 4.58 4.30 1bwyA19 CYS 124 HB2 -0.24 -0.08 -0.06 -0.04 2.97 2.56 1bwyA19 CYS 124 HB3 0.19 0.16 0.16 -0.04 2.97 3.44 1bwyA19 THR 125 H 0.07 0.32 0.22 -0.55 8.28 8.33 1bwyA19 THR 125 HA 0.01 0.17 0.79 -0.75 4.39 4.60 1bwyA19 THR 125 HB 0.02 0.02 -0.02 -0.04 4.32 4.30 1bwyA19 THR 125 HG23 0.01 0.00 -0.04 -0.04 1.22 1.16 1bwyA19 ARG 126 H 0.03 0.73 0.18 -0.55 8.46 8.84 1bwyA19 ARG 126 HA 0.09 0.21 0.84 -0.75 4.34 4.72 1bwyA19 ARG 126 HB2 0.05 -0.02 -0.17 -0.04 1.90 1.72 1bwyA19 ARG 126 HB3 0.03 0.00 0.10 -0.04 1.80 1.89 1bwyA19 ARG 126 HG2 -0.09 -0.03 -0.14 -0.04 1.67 1.38 1bwyA19 ARG 126 HG3 0.11 0.07 0.05 -0.04 1.67 1.86 1bwyA19 ARG 126 HD2 -0.27 -0.02 -0.07 -0.04 3.22 2.82 1bwyA19 ARG 126 HD3 0.02 -0.04 -0.10 -0.04 3.22 3.07 1bwyA19 THR 127 H -0.03 0.65 0.26 -0.55 8.28 8.61 1bwyA19 THR 127 HA 0.06 0.17 0.90 -0.75 4.39 4.77 1bwyA19 THR 127 HB 0.01 -0.13 0.21 -0.04 4.32 4.36 1bwyA19 THR 127 HG23 0.06 0.02 -0.08 -0.04 1.22 1.19 1bwyA19 TYR 128 H 0.20 0.78 0.44 -0.55 8.29 9.16 1bwyA19 TYR 128 HA 0.16 0.21 0.92 -0.75 4.56 5.09 1bwyA19 TYR 128 HB2 -0.07 0.08 0.13 -0.04 3.06 3.16 1bwyA19 TYR 128 HB3 0.29 -0.02 -0.13 -0.04 2.98 3.08 1bwyA19 TYR 128 HD2 0.11 0.02 -0.41 -0.04 7.15 6.83 1bwyA19 TYR 128 HE2 0.05 0.01 -0.21 -0.04 6.85 6.66 1bwyA19 GLU 129 H 0.42 0.80 0.32 -0.55 8.60 9.60 1bwyA19 GLU 129 HA 0.34 0.12 0.94 -0.75 4.29 4.94 1bwyA19 GLU 129 HB2 0.14 -0.04 -0.05 -0.04 2.09 2.10 1bwyA19 GLU 129 HB3 0.14 0.02 0.11 -0.04 1.99 2.22 1bwyA19 GLU 129 HG2 0.05 0.12 -0.13 -0.04 2.34 2.34 1bwyA19 GLU 129 HG3 0.09 0.09 0.10 -0.04 2.34 2.58 1bwyA19 LYS 130 H 0.05 0.19 0.13 -0.55 8.42 8.23 1bwyA19 LYS 130 HA -0.98 0.05 0.54 -0.75 4.32 3.17 1bwyA19 LYS 130 HB2 -1.35 -0.03 0.05 -0.04 1.87 0.50 1bwyA19 LYS 130 HB3 -0.47 -0.00 0.09 -0.04 1.79 1.36 1bwyA19 LYS 130 HG2 -0.69 -0.02 -0.09 -0.04 1.46 0.62 1bwyA19 LYS 130 HG3 -2.08 0.01 -0.09 -0.04 1.46 -0.74 1bwyA19 LYS 130 HD2 -0.69 -0.01 -0.07 -0.04 1.69 0.88 1bwyA19 LYS 130 HD3 -0.39 -0.09 -0.04 -0.04 1.68 1.12 1bwyA19 LYS 130 HE2 -0.32 -0.11 0.04 -0.04 2.99 2.55 1bwyA19 LYS 130 HE3 -0.45 0.00 -0.20 -0.04 2.99 2.30 1bwyA19 GLN 131 H -0.30 0.58 0.58 -0.55 8.47 8.78 1bwyA19 GLN 131 HA -0.08 0.14 0.76 -0.75 4.36 4.43 1bwyA19 GLN 131 HB2 0.01 -0.02 0.05 -0.04 2.15 2.15 1bwyA19 GLN 131 HB3 -0.03 -0.03 -0.08 -0.04 2.02 1.84 1bwyA19 GLN 131 HG2 0.02 -0.03 -0.02 -0.04 2.40 2.32 1bwyA19 GLN 131 HG3 -0.02 -0.02 0.07 -0.04 2.39 2.38 1bwyA19 GLN 131 HE21 0.02 0.04 -0.34 -0.04 6.97 6.66 1bwyA19 GLN 131 HE22 0.03 -0.03 -0.12 -0.04 7.69 7.53 1bwyA19 ALA 132 H -0.24 0.57 0.25 -0.55 8.40 8.44 1bwyA19 ALA 132 HA -0.11 0.22 0.37 -0.75 4.34 4.07 1bwyA19 ALA 132 HB3 -0.06 0.01 0.06 -0.04 1.41 1.37