============================================================================= 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 8.347 -7.907 -4.281 -99.200 -91.000 TRP 8 1.040 10.968 -0.912 -3.542 -99.200 -91.000 TRP6 8 1.020 11.763 -1.933 -5.560 -99.200 -91.000 PHE 16 1.000 -2.231 5.938 -8.517 -99.200 -91.000 TYR 19 0.840 -6.729 3.231 -11.396 -99.200 -91.000 PHE 27 1.000 -14.680 12.233 -4.374 -99.200 -91.000 PHE 57 1.000 0.526 16.849 3.463 -99.200 -91.000 PHE 64 1.000 0.713 -5.752 -1.368 -99.200 -91.000 PHE 70 1.000 -4.076 -7.955 3.232 -99.200 -91.000 HIS 93 0.900 -2.995 -5.989 -3.609 -99.200 -91.000 TRP 97 1.040 -14.447 -1.586 -4.681 -99.200 -91.000 TRP6 97 1.020 -12.253 -1.237 -5.570 -99.200 -91.000 HIS 119 0.900 -12.035 1.234 -11.144 -99.200 -91.000 TYR 128 0.840 6.837 3.394 -5.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bwyA15 VAL 1 HA 0.15 -0.03 0.15 -0.75 4.13 3.65 1bwyA15 VAL 1 HB 0.10 0.04 0.02 -0.04 2.12 2.25 1bwyA15 VAL 1 HG13 0.02 0.00 -0.04 -0.04 0.97 0.92 1bwyA15 VAL 1 HG23 0.11 0.00 -0.06 -0.04 0.95 0.97 1bwyA15 ASP 2 H -0.06 0.25 0.01 -0.55 8.40 8.06 1bwyA15 ASP 2 HA -0.06 0.03 0.22 -0.75 4.63 4.06 1bwyA15 ASP 2 HB2 -0.05 0.02 0.19 -0.04 2.71 2.82 1bwyA15 ASP 2 HB3 -0.04 0.01 0.11 -0.04 2.70 2.74 1bwyA15 ALA 3 H -0.16 0.51 0.48 -0.55 8.40 8.68 1bwyA15 ALA 3 HA 0.01 0.07 0.56 -0.75 4.34 4.22 1bwyA15 ALA 3 HB3 -0.51 0.03 -0.26 -0.04 1.41 0.63 1bwyA15 PHE 4 H -0.50 0.50 0.10 -0.55 8.34 7.89 1bwyA15 PHE 4 HA 0.30 0.10 0.13 -0.75 4.62 4.39 1bwyA15 PHE 4 HB2 0.06 0.05 0.14 -0.04 3.15 3.36 1bwyA15 PHE 4 HB3 0.03 -0.06 -0.01 -0.04 3.06 2.97 1bwyA15 PHE 4 HD2 0.01 0.02 -0.09 -0.04 7.28 7.18 1bwyA15 PHE 4 HE2 -0.06 0.00 -0.10 -0.04 7.38 7.18 1bwyA15 PHE 4 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 1bwyA15 VAL 5 H 0.15 0.76 0.04 -0.55 8.24 8.64 1bwyA15 VAL 5 HA 0.07 -0.06 0.89 -0.75 4.13 4.28 1bwyA15 VAL 5 HB -0.02 0.01 0.06 -0.04 2.12 2.14 1bwyA15 VAL 5 HG13 -0.00 -0.01 0.04 -0.04 0.97 0.96 1bwyA15 VAL 5 HG23 0.04 0.00 -0.22 -0.04 0.95 0.74 1bwyA15 GLY 6 H 0.08 0.60 0.23 -0.55 8.43 8.80 1bwyA15 GLY 6 HA2 -0.02 -0.03 0.22 -0.51 4.01 3.68 1bwyA15 GLY 6 HA3 -0.10 0.14 0.82 -0.51 4.01 4.36 1bwyA15 THR 7 H -0.11 0.63 0.21 -0.55 8.28 8.45 1bwyA15 THR 7 HA 0.06 0.05 0.64 -0.75 4.39 4.38 1bwyA15 THR 7 HB -0.05 -0.09 -0.05 -0.04 4.32 4.08 1bwyA15 THR 7 HG23 0.05 0.02 -0.09 -0.04 1.22 1.16 1bwyA15 TRP 8 H 0.27 0.70 0.43 -0.55 7.97 8.83 1bwyA15 TRP 8 HA 0.06 0.06 1.01 -0.75 4.62 5.00 1bwyA15 TRP 8 HB2 -0.12 0.09 0.07 -0.04 3.23 3.22 1bwyA15 TRP 8 HB3 0.14 -0.02 -0.01 -0.04 3.23 3.31 1bwyA15 TRP 8 HD1 -0.07 0.07 -0.01 -0.04 7.22 7.18 1bwyA15 TRP 8 HE1 0.03 0.03 -0.13 -0.04 10.20 10.09 1bwyA15 TRP 8 HE3 0.11 -0.06 -0.59 -0.04 7.59 7.01 1bwyA15 TRP 8 HZ2 -0.06 -0.09 -0.31 -0.04 7.44 6.94 1bwyA15 TRP 8 HZ3 0.04 -0.02 -0.15 -0.04 7.13 6.96 1bwyA15 TRP 8 HH2 -0.05 0.02 -0.12 -0.04 7.19 7.00 1bwyA15 LYS 9 H 0.38 0.70 0.42 -0.55 8.42 9.37 1bwyA15 LYS 9 HA 0.31 0.29 0.86 -0.75 4.32 5.02 1bwyA15 LYS 9 HB2 0.10 0.02 0.09 -0.04 1.87 2.03 1bwyA15 LYS 9 HB3 0.12 -0.07 -0.07 -0.04 1.79 1.73 1bwyA15 LYS 9 HG2 0.06 -0.04 -0.04 -0.04 1.46 1.40 1bwyA15 LYS 9 HG3 0.10 -0.01 -0.01 -0.04 1.46 1.50 1bwyA15 LYS 9 HD2 0.10 -0.16 -0.22 -0.04 1.69 1.36 1bwyA15 LYS 9 HD3 0.05 0.23 -0.18 -0.04 1.68 1.75 1bwyA15 LYS 9 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1bwyA15 LYS 9 HE3 0.04 -0.07 -0.04 -0.04 2.99 2.87 1bwyA15 LEU 10 H 0.05 0.60 0.35 -0.55 8.37 8.83 1bwyA15 LEU 10 HA -0.59 0.03 0.55 -0.75 4.35 3.58 1bwyA15 LEU 10 HB2 -0.18 0.22 0.31 -0.04 1.64 1.95 1bwyA15 LEU 10 HB3 -0.09 -0.08 0.14 -0.04 1.64 1.57 1bwyA15 LEU 10 HG -0.43 -0.01 0.04 -0.04 1.64 1.20 1bwyA15 LEU 10 HD13 -0.07 0.02 -0.02 -0.04 0.93 0.82 1bwyA15 LEU 10 HD23 -0.13 -0.01 -0.30 -0.04 0.89 0.41 1bwyA15 VAL 11 H -0.16 0.57 0.43 -0.55 8.24 8.53 1bwyA15 VAL 11 HA -0.03 0.14 0.63 -0.75 4.13 4.12 1bwyA15 VAL 11 HB 0.02 0.07 0.00 -0.04 2.12 2.17 1bwyA15 VAL 11 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.80 1bwyA15 VAL 11 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.85 1bwyA15 ASP 12 H -0.06 0.34 0.36 -0.55 8.40 8.49 1bwyA15 ASP 12 HA -0.02 0.20 0.90 -0.75 4.63 4.95 1bwyA15 ASP 12 HB2 -0.02 -0.07 0.04 -0.04 2.71 2.62 1bwyA15 ASP 12 HB3 -0.01 0.02 0.06 -0.04 2.70 2.73 1bwyA15 SER 13 H -0.02 0.34 0.26 -0.55 8.46 8.50 1bwyA15 SER 13 HA -0.02 0.10 0.31 -0.75 4.49 4.13 1bwyA15 SER 13 HB2 -0.03 0.11 0.18 -0.04 3.95 4.17 1bwyA15 SER 13 HB3 0.02 -0.02 0.03 -0.04 3.93 3.92 1bwyA15 LYS 14 H 0.01 0.50 0.37 -0.55 8.42 8.74 1bwyA15 LYS 14 HA 0.04 0.02 0.46 -0.75 4.32 4.09 1bwyA15 LYS 14 HB2 0.02 -0.03 0.19 -0.04 1.87 2.02 1bwyA15 LYS 14 HB3 0.01 0.22 0.22 -0.04 1.79 2.21 1bwyA15 LYS 14 HG2 -0.00 -0.08 -0.19 -0.04 1.46 1.15 1bwyA15 LYS 14 HG3 0.00 0.01 -0.11 -0.04 1.46 1.32 1bwyA15 LYS 14 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 1bwyA15 LYS 14 HD3 0.00 0.05 -0.05 -0.04 1.68 1.64 1bwyA15 LYS 14 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.86 1bwyA15 LYS 14 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 1bwyA15 ASN 15 H 0.05 0.16 0.22 -0.55 8.53 8.42 1bwyA15 ASN 15 HA 0.07 -0.04 0.44 -0.75 4.76 4.47 1bwyA15 ASN 15 HB2 0.02 0.18 0.31 -0.04 2.88 3.34 1bwyA15 ASN 15 HB3 0.08 0.08 0.34 -0.04 2.79 3.26 1bwyA15 ASN 15 HD21 0.05 -0.04 0.13 -0.04 7.03 7.13 1bwyA15 ASN 15 HD22 0.03 0.04 0.05 -0.04 7.74 7.82 1bwyA15 PHE 16 H 0.15 -0.00 -0.53 -0.55 8.34 7.40 1bwyA15 PHE 16 HA -0.08 0.13 0.50 -0.75 4.62 4.41 1bwyA15 PHE 16 HB2 -0.07 0.04 0.02 -0.04 3.15 3.09 1bwyA15 PHE 16 HB3 -0.04 0.08 -0.16 -0.04 3.06 2.89 1bwyA15 PHE 16 HD2 -0.09 -0.05 -0.01 -0.04 7.28 7.08 1bwyA15 PHE 16 HE2 -0.08 -0.00 -0.11 -0.04 7.38 7.15 1bwyA15 PHE 16 HZ -0.08 -0.01 -0.12 -0.04 7.32 7.07 1bwyA15 ASP 17 H 0.14 -0.06 -0.16 -0.55 8.40 7.78 1bwyA15 ASP 17 HA 0.04 0.16 0.40 -0.75 4.63 4.47 1bwyA15 ASP 17 HB2 0.04 0.10 -0.03 -0.04 2.71 2.78 1bwyA15 ASP 17 HB3 0.04 0.13 0.07 -0.04 2.70 2.90 1bwyA15 ASP 18 H 0.09 0.00 -0.19 -0.55 8.40 7.76 1bwyA15 ASP 18 HA 0.06 0.07 0.43 -0.75 4.63 4.43 1bwyA15 ASP 18 HB2 0.06 -0.01 0.13 -0.04 2.71 2.85 1bwyA15 ASP 18 HB3 0.10 0.11 0.17 -0.04 2.70 3.03 1bwyA15 TYR 19 H 0.26 0.64 -0.15 -0.55 8.29 8.48 1bwyA15 TYR 19 HA 0.06 -0.02 0.23 -0.75 4.56 4.07 1bwyA15 TYR 19 HB2 0.07 0.20 0.15 -0.04 3.06 3.44 1bwyA15 TYR 19 HB3 0.26 0.07 0.04 -0.04 2.98 3.31 1bwyA15 TYR 19 HD2 0.05 0.03 -0.31 -0.04 7.15 6.87 1bwyA15 TYR 19 HE2 0.04 0.04 -0.20 -0.04 6.85 6.69 1bwyA15 MET 20 H 0.23 0.77 -0.19 -0.55 8.47 8.73 1bwyA15 MET 20 HA 0.04 0.03 0.28 -0.75 4.52 4.11 1bwyA15 MET 20 HB2 -0.09 -0.22 -0.11 -0.04 2.15 1.69 1bwyA15 MET 20 HB3 0.00 0.06 -0.07 -0.04 2.03 1.99 1bwyA15 MET 20 HG2 -0.06 0.02 -0.18 -0.04 2.63 2.37 1bwyA15 MET 20 HG3 0.04 0.24 0.14 -0.04 2.56 2.93 1bwyA15 MET 20 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.04 1bwyA15 LYS 21 H 0.02 0.48 -0.41 -0.55 8.42 7.95 1bwyA15 LYS 21 HA -0.13 -0.07 0.57 -0.75 4.32 3.94 1bwyA15 LYS 21 HB2 -0.00 0.06 0.17 -0.04 1.87 2.06 1bwyA15 LYS 21 HB3 0.00 0.04 0.22 -0.04 1.79 2.01 1bwyA15 LYS 21 HG2 -0.02 0.00 0.00 -0.04 1.46 1.41 1bwyA15 LYS 21 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 1bwyA15 LYS 21 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1bwyA15 LYS 21 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.64 1bwyA15 LYS 21 HE2 0.02 -0.02 0.03 -0.04 2.99 2.99 1bwyA15 LYS 21 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1bwyA15 SER 22 H -0.00 0.63 0.06 -0.55 8.46 8.60 1bwyA15 SER 22 HA -0.00 0.02 0.28 -0.75 4.49 4.04 1bwyA15 SER 22 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 1bwyA15 SER 22 HB3 -0.03 0.04 0.04 -0.04 3.93 3.94 1bwyA15 LEU 23 H -0.09 0.66 -0.16 -0.55 8.37 8.24 1bwyA15 LEU 23 HA -0.20 0.04 0.23 -0.75 4.35 3.66 1bwyA15 LEU 23 HB2 -0.28 -0.00 -0.01 -0.04 1.64 1.31 1bwyA15 LEU 23 HB3 -0.09 -0.07 -0.08 -0.04 1.64 1.35 1bwyA15 LEU 23 HG -0.25 0.06 -0.12 -0.04 1.64 1.29 1bwyA15 LEU 23 HD13 -0.56 -0.01 -0.04 -0.04 0.93 0.28 1bwyA15 LEU 23 HD23 0.03 -0.03 -0.16 -0.04 0.89 0.68 1bwyA15 GLY 24 H -0.16 0.36 -0.65 -0.55 8.43 7.43 1bwyA15 GLY 24 HA2 -0.29 -0.01 0.30 -0.51 4.01 3.50 1bwyA15 GLY 24 HA3 0.01 0.06 0.39 -0.51 4.01 3.96 1bwyA15 VAL 25 H -0.45 0.23 0.06 -0.55 8.24 7.53 1bwyA15 VAL 25 HA -0.07 0.20 0.59 -0.75 4.13 4.09 1bwyA15 VAL 25 HB -0.09 -0.04 -0.04 -0.04 2.12 1.90 1bwyA15 VAL 25 HG13 -0.14 0.05 -0.37 -0.04 0.97 0.46 1bwyA15 VAL 25 HG23 -0.10 -0.03 -0.15 -0.04 0.95 0.63 1bwyA15 GLY 26 H -0.38 0.58 0.17 -0.55 8.43 8.26 1bwyA15 GLY 26 HA2 -0.14 -0.12 0.05 -0.51 4.01 3.30 1bwyA15 GLY 26 HA3 -0.23 0.13 0.08 -0.51 4.01 3.48 1bwyA15 PHE 27 H -0.73 0.15 -0.11 -0.55 8.34 7.09 1bwyA15 PHE 27 HA -0.00 0.08 0.28 -0.75 4.62 4.22 1bwyA15 PHE 27 HB2 -0.01 0.04 -0.05 -0.04 3.15 3.09 1bwyA15 PHE 27 HB3 -0.01 0.04 0.10 -0.04 3.06 3.15 1bwyA15 PHE 27 HD2 -0.02 0.05 -0.10 -0.04 7.28 7.18 1bwyA15 PHE 27 HE2 -0.02 0.11 -0.12 -0.04 7.38 7.30 1bwyA15 PHE 27 HZ -0.03 0.11 -0.08 -0.04 7.32 7.28 1bwyA15 ALA 28 H 0.20 0.18 0.09 -0.55 8.40 8.33 1bwyA15 ALA 28 HA 0.06 0.15 0.77 -0.75 4.34 4.57 1bwyA15 ALA 28 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 1bwyA15 THR 29 H 0.06 0.58 -0.05 -0.55 8.28 8.32 1bwyA15 THR 29 HA 0.04 0.14 0.72 -0.75 4.39 4.54 1bwyA15 THR 29 HB 0.08 0.05 0.12 -0.04 4.32 4.53 1bwyA15 THR 29 HG23 0.01 0.01 0.01 -0.04 1.22 1.22 1bwyA15 ARG 30 H 0.01 0.49 0.21 -0.55 8.46 8.62 1bwyA15 ARG 30 HA -0.04 0.04 0.44 -0.75 4.34 4.01 1bwyA15 ARG 30 HB2 -0.09 0.04 -0.45 -0.04 1.90 1.36 1bwyA15 ARG 30 HB3 -0.09 -0.05 -0.07 -0.04 1.80 1.55 1bwyA15 ARG 30 HG2 -0.05 -0.07 -0.04 -0.04 1.67 1.47 1bwyA15 ARG 30 HG3 -0.04 0.02 -0.02 -0.04 1.67 1.58 1bwyA15 ARG 30 HD2 0.02 -0.15 0.06 -0.04 3.22 3.11 1bwyA15 ARG 30 HD3 0.00 0.12 0.05 -0.04 3.22 3.35 1bwyA15 GLN 31 H -0.03 0.38 -0.30 -0.55 8.47 7.97 1bwyA15 GLN 31 HA -0.05 0.05 0.47 -0.75 4.36 4.07 1bwyA15 GLN 31 HB2 -0.01 -0.01 -0.02 -0.04 2.15 2.07 1bwyA15 GLN 31 HB3 -0.03 0.01 -0.10 -0.04 2.02 1.86 1bwyA15 GLN 31 HG2 0.01 0.23 -0.00 -0.04 2.40 2.60 1bwyA15 GLN 31 HG3 0.01 -0.17 -0.18 -0.04 2.39 2.02 1bwyA15 GLN 31 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.90 1bwyA15 GLN 31 HE22 0.01 0.00 -0.09 -0.04 7.69 7.58 1bwyA15 VAL 32 H -0.00 0.34 -0.36 -0.55 8.24 7.67 1bwyA15 VAL 32 HA -0.01 0.07 0.61 -0.75 4.13 4.06 1bwyA15 VAL 32 HB 0.06 0.16 0.15 -0.04 2.12 2.45 1bwyA15 VAL 32 HG13 0.11 0.01 -0.08 -0.04 0.97 0.96 1bwyA15 VAL 32 HG23 0.04 -0.02 -0.05 -0.04 0.95 0.88 1bwyA15 GLY 33 H -0.00 0.56 0.12 -0.55 8.43 8.56 1bwyA15 GLY 33 HA2 0.01 0.12 0.22 -0.51 4.01 3.85 1bwyA15 GLY 33 HA3 -0.04 -0.01 0.24 -0.51 4.01 3.69 1bwyA15 ASN 34 H -0.15 0.63 -0.31 -0.55 8.53 8.15 1bwyA15 ASN 34 HA -0.37 0.10 0.24 -0.75 4.76 3.97 1bwyA15 ASN 34 HB2 -1.38 -0.06 -0.04 -0.04 2.88 1.35 1bwyA15 ASN 34 HB3 -0.40 -0.06 -0.07 -0.04 2.79 2.22 1bwyA15 ASN 34 HD21 -0.33 -0.05 -0.18 -0.04 7.03 6.43 1bwyA15 ASN 34 HD22 -0.03 0.04 -0.58 -0.04 7.74 7.13 1bwyA15 MET 35 H -0.12 0.43 -0.42 -0.55 8.47 7.81 1bwyA15 MET 35 HA -0.09 0.02 0.69 -0.75 4.52 4.39 1bwyA15 MET 35 HB2 -0.05 0.15 0.19 -0.04 2.15 2.40 1bwyA15 MET 35 HB3 -0.04 -0.06 -0.03 -0.04 2.03 1.86 1bwyA15 MET 35 HG2 -0.03 -0.03 0.03 -0.04 2.63 2.55 1bwyA15 MET 35 HG3 -0.03 -0.07 0.01 -0.04 2.56 2.43 1bwyA15 MET 35 HE3 -0.04 -0.02 -0.25 -0.04 2.10 1.75 1bwyA15 THR 36 H -0.03 0.60 -0.05 -0.55 8.28 8.24 1bwyA15 THR 36 HA -0.00 -0.04 0.11 -0.75 4.39 3.69 1bwyA15 THR 36 HB 0.01 -0.05 0.03 -0.04 4.32 4.26 1bwyA15 THR 36 HG23 0.17 0.00 -0.05 -0.04 1.22 1.30 1bwyA15 LYS 37 H 0.01 0.44 0.25 -0.55 8.42 8.56 1bwyA15 LYS 37 HA 0.06 0.04 0.09 -0.75 4.32 3.75 1bwyA15 LYS 37 HB2 0.09 -0.00 0.03 -0.04 1.87 1.94 1bwyA15 LYS 37 HB3 0.05 0.10 0.13 -0.04 1.79 2.02 1bwyA15 LYS 37 HG2 0.03 0.09 -0.13 -0.04 1.46 1.41 1bwyA15 LYS 37 HG3 0.11 -0.11 -0.06 -0.04 1.46 1.36 1bwyA15 LYS 37 HD2 -0.00 -0.01 -0.18 -0.04 1.69 1.46 1bwyA15 LYS 37 HD3 -0.05 0.18 -0.54 -0.04 1.68 1.22 1bwyA15 LYS 37 HE2 -0.13 -0.06 -0.18 -0.04 2.99 2.57 1bwyA15 LYS 37 HE3 -0.05 0.02 -0.12 -0.04 2.99 2.80 1bwyA15 PRO 38 HA 0.02 0.08 0.70 -0.51 4.44 4.74 1bwyA15 PRO 38 HB2 0.04 0.01 0.08 -0.04 2.28 2.37 1bwyA15 PRO 38 HB3 0.01 0.04 0.16 -0.04 2.02 2.18 1bwyA15 PRO 38 HG2 0.04 -0.04 0.17 -0.04 2.03 2.16 1bwyA15 PRO 38 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 1bwyA15 PRO 38 HD2 0.05 0.19 0.32 -0.04 3.68 4.20 1bwyA15 PRO 38 HD3 0.02 0.07 0.15 -0.04 3.65 3.85 1bwyA15 THR 39 H 0.09 0.19 0.13 -0.55 8.28 8.14 1bwyA15 THR 39 HA 0.16 0.17 0.71 -0.75 4.39 4.68 1bwyA15 THR 39 HB 0.08 -0.03 0.01 -0.04 4.32 4.33 1bwyA15 THR 39 HG23 0.06 -0.01 -0.01 -0.04 1.22 1.23 1bwyA15 THR 40 H 0.20 0.75 0.32 -0.55 8.28 9.00 1bwyA15 THR 40 HA 0.05 0.18 0.77 -0.75 4.39 4.64 1bwyA15 THR 40 HB -0.27 -0.05 -0.03 -0.04 4.32 3.92 1bwyA15 THR 40 HG23 -0.21 -0.01 -0.26 -0.04 1.22 0.70 1bwyA15 ILE 41 H 0.04 0.61 0.30 -0.55 8.25 8.65 1bwyA15 ILE 41 HA 0.13 0.12 0.84 -0.75 4.18 4.52 1bwyA15 ILE 41 HB 0.03 -0.01 0.16 -0.04 1.89 2.03 1bwyA15 ILE 41 HG12 0.04 0.01 -0.07 -0.04 1.49 1.43 1bwyA15 ILE 41 HG13 0.05 -0.04 -0.04 -0.04 1.21 1.14 1bwyA15 ILE 41 HG23 0.04 -0.00 -0.20 -0.04 0.93 0.73 1bwyA15 ILE 41 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 1bwyA15 ILE 42 H 0.21 0.76 0.23 -0.55 8.25 8.91 1bwyA15 ILE 42 HA -0.01 0.20 0.72 -0.75 4.18 4.33 1bwyA15 ILE 42 HB 0.44 0.02 0.05 -0.04 1.89 2.35 1bwyA15 ILE 42 HG12 -0.23 0.02 -0.11 -0.04 1.49 1.13 1bwyA15 ILE 42 HG13 -0.05 0.01 -0.58 -0.04 1.21 0.55 1bwyA15 ILE 42 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.62 1bwyA15 ILE 42 HD13 -0.68 -0.01 -0.15 -0.04 0.88 -0.00 1bwyA15 GLU 43 H 0.02 0.75 0.20 -0.55 8.60 9.03 1bwyA15 GLU 43 HA 0.09 0.10 0.91 -0.75 4.29 4.63 1bwyA15 GLU 43 HB2 0.03 -0.00 0.06 -0.04 2.09 2.13 1bwyA15 GLU 43 HB3 0.03 0.06 -0.07 -0.04 1.99 1.97 1bwyA15 GLU 43 HG2 0.03 0.01 -0.03 -0.04 2.34 2.32 1bwyA15 GLU 43 HG3 0.05 -0.09 -0.45 -0.04 2.34 1.82 1bwyA15 VAL 44 H 0.10 0.49 0.39 -0.55 8.24 8.67 1bwyA15 VAL 44 HA 0.06 0.12 0.75 -0.75 4.13 4.31 1bwyA15 VAL 44 HB 0.13 0.12 0.16 -0.04 2.12 2.50 1bwyA15 VAL 44 HG13 0.05 -0.04 0.14 -0.04 0.97 1.08 1bwyA15 VAL 44 HG23 0.08 -0.01 -0.12 -0.04 0.95 0.85 1bwyA15 ASN 45 H 0.03 0.42 0.17 -0.55 8.53 8.60 1bwyA15 ASN 45 HA 0.01 0.09 0.64 -0.75 4.76 4.75 1bwyA15 ASN 45 HB2 0.00 0.02 0.06 -0.04 2.88 2.92 1bwyA15 ASN 45 HB3 0.00 -0.07 0.03 -0.04 2.79 2.71 1bwyA15 ASN 45 HD21 -0.01 -0.07 0.10 -0.04 7.03 7.01 1bwyA15 ASN 45 HD22 -0.01 0.02 0.01 -0.04 7.74 7.73 1bwyA15 GLY 46 H 0.02 0.61 -0.32 -0.55 8.43 8.20 1bwyA15 GLY 46 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 1bwyA15 GLY 46 HA3 0.02 0.01 0.32 -0.51 4.01 3.85 1bwyA15 ASP 47 H 0.01 0.40 0.49 -0.55 8.40 8.76 1bwyA15 ASP 47 HA 0.03 0.14 0.73 -0.75 4.63 4.77 1bwyA15 ASP 47 HB2 0.01 0.02 0.14 -0.04 2.71 2.84 1bwyA15 ASP 47 HB3 0.01 -0.04 0.06 -0.04 2.70 2.69 1bwyA15 THR 48 H 0.01 0.42 -0.18 -0.55 8.28 7.99 1bwyA15 THR 48 HA 0.01 0.09 0.81 -0.75 4.39 4.55 1bwyA15 THR 48 HB -0.03 -0.03 -0.03 -0.04 4.32 4.19 1bwyA15 THR 48 HG23 -0.07 0.05 -0.09 -0.04 1.22 1.07 1bwyA15 VAL 49 H 0.04 0.87 0.11 -0.55 8.24 8.70 1bwyA15 VAL 49 HA 0.02 0.15 0.80 -0.75 4.13 4.35 1bwyA15 VAL 49 HB 0.02 -0.07 -0.04 -0.04 2.12 1.98 1bwyA15 VAL 49 HG13 -0.22 -0.01 -0.27 -0.04 0.97 0.43 1bwyA15 VAL 49 HG23 0.05 0.01 -0.28 -0.04 0.95 0.69 1bwyA15 ILE 50 H -0.01 0.68 0.28 -0.55 8.25 8.66 1bwyA15 ILE 50 HA -0.01 0.16 1.08 -0.75 4.18 4.65 1bwyA15 ILE 50 HB -0.01 -0.03 0.07 -0.04 1.89 1.88 1bwyA15 ILE 50 HG12 0.00 0.01 -0.19 -0.04 1.49 1.27 1bwyA15 ILE 50 HG13 0.01 0.04 -0.02 -0.04 1.21 1.19 1bwyA15 ILE 50 HG23 0.00 0.03 0.03 -0.04 0.93 0.96 1bwyA15 ILE 50 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 1bwyA15 ILE 51 H -0.04 0.74 0.44 -0.55 8.25 8.84 1bwyA15 ILE 51 HA -0.09 0.30 0.99 -0.75 4.18 4.62 1bwyA15 ILE 51 HB -0.38 -0.01 0.00 -0.04 1.89 1.47 1bwyA15 ILE 51 HG12 -0.16 0.19 -0.04 -0.04 1.49 1.43 1bwyA15 ILE 51 HG13 -0.32 -0.01 -0.09 -0.04 1.21 0.75 1bwyA15 ILE 51 HG23 -0.22 -0.04 0.08 -0.04 0.93 0.71 1bwyA15 ILE 51 HD13 -0.08 -0.03 -0.28 -0.04 0.88 0.45 1bwyA15 LYS 52 H -0.03 0.76 0.22 -0.55 8.42 8.82 1bwyA15 LYS 52 HA 0.00 0.17 1.01 -0.75 4.32 4.75 1bwyA15 LYS 52 HB2 0.02 -0.08 0.13 -0.04 1.87 1.90 1bwyA15 LYS 52 HB3 0.02 0.05 -0.02 -0.04 1.79 1.79 1bwyA15 LYS 52 HG2 0.01 0.09 -0.27 -0.04 1.46 1.25 1bwyA15 LYS 52 HG3 0.01 -0.02 -0.25 -0.04 1.46 1.16 1bwyA15 LYS 52 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 1bwyA15 LYS 52 HD3 0.01 0.03 -0.09 -0.04 1.68 1.59 1bwyA15 LYS 52 HE2 0.01 -0.00 -0.12 -0.04 2.99 2.84 1bwyA15 LYS 52 HE3 0.01 -0.01 -0.10 -0.04 2.99 2.85 1bwyA15 THR 53 H 0.01 0.54 0.23 -0.55 8.28 8.50 1bwyA15 THR 53 HA 0.03 0.12 0.66 -0.75 4.39 4.45 1bwyA15 THR 53 HB 0.02 -0.07 0.19 -0.04 4.32 4.43 1bwyA15 THR 53 HG23 0.04 0.02 -0.12 -0.04 1.22 1.12 1bwyA15 GLN 54 H 0.06 0.70 0.35 -0.55 8.47 9.04 1bwyA15 GLN 54 HA 0.05 -0.01 0.89 -0.75 4.36 4.53 1bwyA15 GLN 54 HB2 0.06 0.06 -0.01 -0.04 2.15 2.22 1bwyA15 GLN 54 HB3 0.05 -0.10 -0.02 -0.04 2.02 1.90 1bwyA15 GLN 54 HG2 0.03 -0.06 -0.06 -0.04 2.40 2.27 1bwyA15 GLN 54 HG3 0.03 0.04 -0.57 -0.04 2.39 1.85 1bwyA15 GLN 54 HE21 0.03 0.01 -0.05 -0.04 6.97 6.91 1bwyA15 GLN 54 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 1bwyA15 SER 55 H 0.07 -0.00 0.11 -0.55 8.46 8.09 1bwyA15 SER 55 HA 0.06 0.11 0.58 -0.75 4.49 4.48 1bwyA15 SER 55 HB2 0.08 0.24 -0.34 -0.04 3.95 3.89 1bwyA15 SER 55 HB3 0.16 0.16 -0.06 -0.04 3.93 4.14 1bwyA15 THR 56 H 0.07 0.04 0.06 -0.55 8.28 7.89 1bwyA15 THR 56 HA 0.07 -0.01 0.29 -0.75 4.39 3.98 1bwyA15 THR 56 HB 0.04 -0.02 0.06 -0.04 4.32 4.36 1bwyA15 THR 56 HG23 0.04 0.02 -0.12 -0.04 1.22 1.12 1bwyA15 PHE 57 H 0.13 -0.07 -0.50 -0.55 8.34 7.34 1bwyA15 PHE 57 HA 0.00 0.02 0.59 -0.75 4.62 4.48 1bwyA15 PHE 57 HB2 -0.00 0.18 -0.31 -0.04 3.15 2.98 1bwyA15 PHE 57 HB3 -0.00 0.07 -0.09 -0.04 3.06 2.99 1bwyA15 PHE 57 HD2 -0.01 0.04 0.00 -0.04 7.28 7.28 1bwyA15 PHE 57 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.29 1bwyA15 PHE 57 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 1bwyA15 LYS 58 H -0.15 0.12 0.08 -0.55 8.42 7.92 1bwyA15 LYS 58 HA -0.13 0.02 0.37 -0.75 4.32 3.82 1bwyA15 LYS 58 HB2 -0.33 0.17 -0.14 -0.04 1.87 1.52 1bwyA15 LYS 58 HB3 -0.18 0.03 0.16 -0.04 1.79 1.77 1bwyA15 LYS 58 HG2 -0.27 0.02 0.04 -0.04 1.46 1.21 1bwyA15 LYS 58 HG3 -0.50 -0.08 0.01 -0.04 1.46 0.85 1bwyA15 LYS 58 HD2 -0.60 -0.01 -0.02 -0.04 1.69 1.02 1bwyA15 LYS 58 HD3 -1.62 0.01 -0.13 -0.04 1.68 -0.10 1bwyA15 LYS 58 HE2 -0.20 -0.00 0.01 -0.04 2.99 2.76 1bwyA15 LYS 58 HE3 -0.21 -0.01 -0.01 -0.04 2.99 2.72 1bwyA15 ASN 59 H -0.02 -0.10 -0.06 -0.55 8.53 7.81 1bwyA15 ASN 59 HA 0.02 0.17 0.42 -0.75 4.76 4.62 1bwyA15 ASN 59 HB2 0.01 -0.04 0.03 -0.04 2.88 2.84 1bwyA15 ASN 59 HB3 0.02 0.24 0.16 -0.04 2.79 3.17 1bwyA15 ASN 59 HD21 0.02 0.11 0.00 -0.04 7.03 7.13 1bwyA15 ASN 59 HD22 0.04 -0.07 0.05 -0.04 7.74 7.71 1bwyA15 THR 60 H 0.02 0.70 0.38 -0.55 8.28 8.83 1bwyA15 THR 60 HA 0.01 0.11 0.70 -0.75 4.39 4.45 1bwyA15 THR 60 HB 0.02 -0.06 0.05 -0.04 4.32 4.29 1bwyA15 THR 60 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.17 1bwyA15 GLU 61 H 0.03 0.29 0.24 -0.55 8.60 8.62 1bwyA15 GLU 61 HA 0.02 0.14 0.80 -0.75 4.29 4.49 1bwyA15 GLU 61 HB2 0.02 0.08 0.11 -0.04 2.09 2.25 1bwyA15 GLU 61 HB3 0.02 0.02 -0.03 -0.04 1.99 1.96 1bwyA15 GLU 61 HG2 0.02 -0.07 -0.11 -0.04 2.34 2.14 1bwyA15 GLU 61 HG3 0.03 0.00 -0.09 -0.04 2.34 2.25 1bwyA15 ILE 62 H 0.05 0.74 0.40 -0.55 8.25 8.89 1bwyA15 ILE 62 HA 0.17 0.09 0.67 -0.75 4.18 4.35 1bwyA15 ILE 62 HB 0.24 0.01 0.01 -0.04 1.89 2.11 1bwyA15 ILE 62 HG12 0.18 -0.00 -0.09 -0.04 1.49 1.53 1bwyA15 ILE 62 HG13 0.14 0.15 -0.08 -0.04 1.21 1.37 1bwyA15 ILE 62 HG23 0.50 0.01 -0.16 -0.04 0.93 1.24 1bwyA15 ILE 62 HD13 0.09 -0.04 -0.28 -0.04 0.88 0.61 1bwyA15 SER 63 H 0.18 0.18 0.07 -0.55 8.46 8.34 1bwyA15 SER 63 HA 0.03 0.13 0.88 -0.75 4.49 4.78 1bwyA15 SER 63 HB2 -0.13 0.05 0.02 -0.04 3.95 3.86 1bwyA15 SER 63 HB3 -0.03 -0.02 0.00 -0.04 3.93 3.85 1bwyA15 PHE 64 H 0.26 0.58 0.23 -0.55 8.34 8.86 1bwyA15 PHE 64 HA 0.24 0.03 0.43 -0.75 4.62 4.56 1bwyA15 PHE 64 HB2 -0.03 0.15 0.12 -0.04 3.15 3.35 1bwyA15 PHE 64 HB3 0.04 -0.04 -0.15 -0.04 3.06 2.87 1bwyA15 PHE 64 HD2 0.02 -0.06 -0.14 -0.04 7.28 7.07 1bwyA15 PHE 64 HE2 -0.16 0.01 -0.07 -0.04 7.38 7.12 1bwyA15 PHE 64 HZ -0.59 0.04 -0.07 -0.04 7.32 6.66 1bwyA15 LYS 65 H 0.14 0.22 0.07 -0.55 8.42 8.30 1bwyA15 LYS 65 HA 0.02 0.07 0.70 -0.75 4.32 4.36 1bwyA15 LYS 65 HB2 -0.16 0.03 -0.12 -0.04 1.87 1.57 1bwyA15 LYS 65 HB3 -0.03 -0.03 0.00 -0.04 1.79 1.70 1bwyA15 LYS 65 HG2 0.01 0.05 -0.30 -0.04 1.46 1.18 1bwyA15 LYS 65 HG3 -0.01 0.18 0.02 -0.04 1.46 1.61 1bwyA15 LYS 65 HD2 -0.07 -0.04 -0.08 -0.04 1.69 1.46 1bwyA15 LYS 65 HD3 -0.02 -0.02 -0.09 -0.04 1.68 1.50 1bwyA15 LYS 65 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1bwyA15 LYS 65 HE3 -0.00 0.11 -0.07 -0.04 2.99 2.98 1bwyA15 LEU 66 H 0.06 0.24 -0.03 -0.55 8.37 8.10 1bwyA15 LEU 66 HA 0.07 -0.04 0.20 -0.75 4.35 3.83 1bwyA15 LEU 66 HB2 0.06 -0.01 -0.03 -0.04 1.64 1.63 1bwyA15 LEU 66 HB3 0.08 -0.03 -0.05 -0.04 1.64 1.60 1bwyA15 LEU 66 HG 0.04 0.09 0.14 -0.04 1.64 1.87 1bwyA15 LEU 66 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 1bwyA15 LEU 66 HD23 0.07 -0.03 -0.20 -0.04 0.89 0.68 1bwyA15 GLY 67 H 0.04 0.45 0.34 -0.55 8.43 8.72 1bwyA15 GLY 67 HA2 0.01 -0.04 0.51 -0.51 4.01 3.98 1bwyA15 GLY 67 HA3 0.02 0.05 0.69 -0.51 4.01 4.27 1bwyA15 VAL 68 H 0.03 0.47 0.46 -0.55 8.24 8.65 1bwyA15 VAL 68 HA 0.02 0.04 0.49 -0.75 4.13 3.93 1bwyA15 VAL 68 HB 0.04 0.04 -0.45 -0.04 2.12 1.71 1bwyA15 VAL 68 HG13 0.12 0.03 -0.21 -0.04 0.97 0.87 1bwyA15 VAL 68 HG23 0.03 -0.01 0.16 -0.04 0.95 1.09 1bwyA15 GLU 69 H 0.04 0.21 0.24 -0.55 8.60 8.55 1bwyA15 GLU 69 HA -0.06 0.22 1.03 -0.75 4.29 4.73 1bwyA15 GLU 69 HB2 -0.04 -0.03 0.08 -0.04 2.09 2.05 1bwyA15 GLU 69 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.06 1bwyA15 GLU 69 HG2 -0.07 0.02 -0.20 -0.04 2.34 2.05 1bwyA15 GLU 69 HG3 -0.12 0.00 -0.09 -0.04 2.34 2.09 1bwyA15 PHE 70 H -0.26 0.82 0.38 -0.55 8.34 8.73 1bwyA15 PHE 70 HA -0.01 0.07 0.58 -0.75 4.62 4.51 1bwyA15 PHE 70 HB2 0.01 0.02 0.14 -0.04 3.15 3.28 1bwyA15 PHE 70 HB3 -0.01 0.05 -0.03 -0.04 3.06 3.03 1bwyA15 PHE 70 HD2 -0.01 0.08 -0.18 -0.04 7.28 7.13 1bwyA15 PHE 70 HE2 -0.02 -0.16 -0.05 -0.04 7.38 7.11 1bwyA15 PHE 70 HZ 0.04 -0.12 -0.30 -0.04 7.32 6.90 1bwyA15 ASP 71 H 0.13 0.14 0.20 -0.55 8.40 8.32 1bwyA15 ASP 71 HA -0.05 0.18 0.90 -0.75 4.63 4.90 1bwyA15 ASP 71 HB2 0.03 -0.02 0.12 -0.04 2.71 2.80 1bwyA15 ASP 71 HB3 0.06 -0.03 0.14 -0.04 2.70 2.83 1bwyA15 GLU 72 H -0.02 0.85 0.48 -0.55 8.60 9.37 1bwyA15 GLU 72 HA 0.14 0.13 0.80 -0.75 4.29 4.60 1bwyA15 GLU 72 HB2 -0.02 0.07 -0.19 -0.04 2.09 1.91 1bwyA15 GLU 72 HB3 -0.06 0.00 -0.03 -0.04 1.99 1.87 1bwyA15 GLU 72 HG2 0.18 -0.01 -0.04 -0.04 2.34 2.43 1bwyA15 GLU 72 HG3 0.10 -0.05 -0.09 -0.04 2.34 2.25 1bwyA15 THR 73 H 0.08 0.17 0.07 -0.55 8.28 8.05 1bwyA15 THR 73 HA 0.02 0.24 0.74 -0.75 4.39 4.63 1bwyA15 THR 73 HB 0.03 0.00 0.16 -0.04 4.32 4.48 1bwyA15 THR 73 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.12 1bwyA15 THR 74 H 0.02 0.35 0.03 -0.55 8.28 8.13 1bwyA15 THR 74 HA 0.03 0.17 0.72 -0.75 4.39 4.56 1bwyA15 THR 74 HB 0.06 0.04 0.02 -0.04 4.32 4.40 1bwyA15 THR 74 HG23 0.02 -0.04 -0.02 -0.04 1.22 1.14 1bwyA15 ALA 75 H 0.00 0.18 0.11 -0.55 8.40 8.15 1bwyA15 ALA 75 HA -0.02 0.11 0.13 -0.75 4.34 3.82 1bwyA15 ALA 75 HB3 -0.02 0.03 0.14 -0.04 1.41 1.52 1bwyA15 ASP 76 H -0.04 0.39 -0.51 -0.55 8.40 7.70 1bwyA15 ASP 76 HA -0.04 0.14 0.64 -0.75 4.63 4.62 1bwyA15 ASP 76 HB2 -0.04 0.02 -0.14 -0.04 2.71 2.52 1bwyA15 ASP 76 HB3 -0.04 0.13 -0.34 -0.04 2.70 2.42 1bwyA15 ASP 77 H -0.05 0.07 -0.05 -0.55 8.40 7.84 1bwyA15 ASP 77 HA -0.27 0.11 0.33 -0.75 4.63 4.04 1bwyA15 ASP 77 HB2 -0.02 -0.07 0.03 -0.04 2.71 2.61 1bwyA15 ASP 77 HB3 -0.08 0.07 -0.14 -0.04 2.70 2.51 1bwyA15 ARG 78 H -0.08 0.09 -0.19 -0.55 8.46 7.72 1bwyA15 ARG 78 HA -0.07 0.04 0.17 -0.75 4.34 3.73 1bwyA15 ARG 78 HB2 -0.19 0.15 0.33 -0.04 1.90 2.16 1bwyA15 ARG 78 HB3 -0.09 -0.14 0.19 -0.04 1.80 1.72 1bwyA15 ARG 78 HG2 -0.08 -0.07 -0.07 -0.04 1.67 1.41 1bwyA15 ARG 78 HG3 -0.16 0.13 -0.64 -0.04 1.67 0.96 1bwyA15 ARG 78 HD2 -0.31 0.03 0.08 -0.04 3.22 2.98 1bwyA15 ARG 78 HD3 -0.12 -0.10 0.04 -0.04 3.22 2.99 1bwyA15 LYS 79 H -0.05 0.15 0.13 -0.55 8.42 8.10 1bwyA15 LYS 79 HA 0.00 0.25 1.10 -0.75 4.32 4.92 1bwyA15 LYS 79 HB2 -0.00 -0.05 0.14 -0.04 1.87 1.91 1bwyA15 LYS 79 HB3 0.01 -0.02 0.15 -0.04 1.79 1.89 1bwyA15 LYS 79 HG2 0.02 0.10 0.01 -0.04 1.46 1.55 1bwyA15 LYS 79 HG3 0.02 -0.05 -0.03 -0.04 1.46 1.36 1bwyA15 LYS 79 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 1bwyA15 LYS 79 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1bwyA15 LYS 79 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1bwyA15 LYS 79 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1bwyA15 VAL 80 H 0.02 0.70 0.38 -0.55 8.24 8.79 1bwyA15 VAL 80 HA 0.15 0.12 0.72 -0.75 4.13 4.36 1bwyA15 VAL 80 HB 0.35 -0.03 -0.24 -0.04 2.12 2.16 1bwyA15 VAL 80 HG13 -0.09 0.04 -0.57 -0.04 0.97 0.32 1bwyA15 VAL 80 HG23 0.06 -0.01 -0.30 -0.04 0.95 0.65 1bwyA15 LYS 81 H 0.08 0.57 0.16 -0.55 8.42 8.67 1bwyA15 LYS 81 HA -0.16 0.15 1.10 -0.75 4.32 4.66 1bwyA15 LYS 81 HB2 -0.07 0.15 0.23 -0.04 1.87 2.14 1bwyA15 LYS 81 HB3 -0.14 -0.02 -0.05 -0.04 1.79 1.54 1bwyA15 LYS 81 HG2 -0.03 -0.05 -0.06 -0.04 1.46 1.28 1bwyA15 LYS 81 HG3 -0.00 0.03 -0.04 -0.04 1.46 1.41 1bwyA15 LYS 81 HD2 -0.04 0.03 -0.03 -0.04 1.69 1.61 1bwyA15 LYS 81 HD3 -0.05 -0.04 -0.15 -0.04 1.68 1.40 1bwyA15 LYS 81 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1bwyA15 LYS 81 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1bwyA15 SER 82 H -0.60 0.73 0.34 -0.55 8.46 8.39 1bwyA15 SER 82 HA -0.47 0.17 0.93 -0.75 4.49 4.36 1bwyA15 SER 82 HB2 -1.54 0.03 0.12 -0.04 3.95 2.51 1bwyA15 SER 82 HB3 -0.79 -0.01 -0.05 -0.04 3.93 3.04 1bwyA15 ILE 83 H -0.60 0.82 0.34 -0.55 8.25 8.26 1bwyA15 ILE 83 HA -0.20 0.30 1.12 -0.75 4.18 4.65 1bwyA15 ILE 83 HB -0.16 -0.03 0.04 -0.04 1.89 1.69 1bwyA15 ILE 83 HG12 -0.08 0.10 -0.18 -0.04 1.49 1.29 1bwyA15 ILE 83 HG13 -0.09 -0.03 -0.07 -0.04 1.21 0.98 1bwyA15 ILE 83 HG23 -0.20 -0.03 0.01 -0.04 0.93 0.67 1bwyA15 ILE 83 HD13 -0.10 -0.02 -0.25 -0.04 0.88 0.48 1bwyA15 VAL 84 H -0.08 0.72 0.43 -0.55 8.24 8.76 1bwyA15 VAL 84 HA -0.13 0.20 1.17 -0.75 4.13 4.62 1bwyA15 VAL 84 HB -0.17 0.03 0.02 -0.04 2.12 1.96 1bwyA15 VAL 84 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.87 1bwyA15 VAL 84 HG23 0.12 0.01 -0.29 -0.04 0.95 0.75 1bwyA15 THR 85 H 0.01 0.72 0.40 -0.55 8.28 8.85 1bwyA15 THR 85 HA 0.02 0.06 0.73 -0.75 4.39 4.45 1bwyA15 THR 85 HB 0.01 -0.04 0.03 -0.04 4.32 4.28 1bwyA15 THR 85 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.15 1bwyA15 LEU 86 H 0.04 0.15 -0.03 -0.55 8.37 7.98 1bwyA15 LEU 86 HA 0.08 0.22 0.67 -0.75 4.35 4.56 1bwyA15 LEU 86 HB2 0.08 -0.04 -0.24 -0.04 1.64 1.39 1bwyA15 LEU 86 HB3 0.08 0.03 0.12 -0.04 1.64 1.83 1bwyA15 LEU 86 HG 0.15 -0.01 -0.08 -0.04 1.64 1.66 1bwyA15 LEU 86 HD13 0.20 0.01 -0.05 -0.04 0.93 1.05 1bwyA15 LEU 86 HD23 0.15 0.01 -0.15 -0.04 0.89 0.86 1bwyA15 ASP 87 H 0.05 0.70 0.20 -0.55 8.40 8.81 1bwyA15 ASP 87 HA 0.04 0.09 0.56 -0.75 4.63 4.56 1bwyA15 ASP 87 HB2 0.02 -0.01 0.05 -0.04 2.71 2.73 1bwyA15 ASP 87 HB3 0.03 0.21 -0.17 -0.04 2.70 2.73 1bwyA15 GLY 88 H 0.02 0.19 0.09 -0.55 8.43 8.19 1bwyA15 GLY 88 HA2 0.02 0.06 0.40 -0.51 4.01 3.97 1bwyA15 GLY 88 HA3 0.02 0.10 0.41 -0.51 4.01 4.03 1bwyA15 GLY 89 H 0.03 0.69 0.05 -0.55 8.43 8.65 1bwyA15 GLY 89 HA2 0.03 0.13 0.60 -0.51 4.01 4.26 1bwyA15 GLY 89 HA3 0.03 0.00 0.25 -0.51 4.01 3.79 1bwyA15 LYS 90 H 0.05 0.08 -0.32 -0.55 8.42 7.68 1bwyA15 LYS 90 HA 0.10 0.04 0.17 -0.75 4.32 3.87 1bwyA15 LYS 90 HB2 0.08 -0.04 -0.10 -0.04 1.87 1.77 1bwyA15 LYS 90 HB3 0.11 0.17 0.16 -0.04 1.79 2.19 1bwyA15 LYS 90 HG2 0.32 0.03 0.13 -0.04 1.46 1.89 1bwyA15 LYS 90 HG3 0.15 0.01 0.01 -0.04 1.46 1.60 1bwyA15 LYS 90 HD2 0.11 -0.20 0.10 -0.04 1.69 1.67 1bwyA15 LYS 90 HD3 0.07 0.05 -0.01 -0.04 1.68 1.76 1bwyA15 LYS 90 HE2 0.03 0.04 -0.00 -0.04 2.99 3.02 1bwyA15 LYS 90 HE3 0.06 -0.07 -0.01 -0.04 2.99 2.93 1bwyA15 LEU 91 H 0.15 0.43 0.23 -0.55 8.37 8.64 1bwyA15 LEU 91 HA 0.06 0.18 0.61 -0.75 4.35 4.45 1bwyA15 LEU 91 HB2 -0.08 -0.03 0.10 -0.04 1.64 1.60 1bwyA15 LEU 91 HB3 -0.06 0.17 0.31 -0.04 1.64 2.02 1bwyA15 LEU 91 HG -0.03 -0.08 0.10 -0.04 1.64 1.59 1bwyA15 LEU 91 HD13 0.14 0.00 -0.17 -0.04 0.93 0.86 1bwyA15 LEU 91 HD23 -0.87 -0.01 -0.04 -0.04 0.89 -0.07 1bwyA15 VAL 92 H 0.05 0.43 0.23 -0.55 8.24 8.40 1bwyA15 VAL 92 HA 0.05 -0.01 0.72 -0.75 4.13 4.14 1bwyA15 VAL 92 HB 0.02 -0.03 -0.01 -0.04 2.12 2.06 1bwyA15 VAL 92 HG13 0.03 0.03 -0.14 -0.04 0.97 0.86 1bwyA15 VAL 92 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92 1bwyA15 HIS 93 H 0.12 0.29 0.24 -0.55 8.41 8.52 1bwyA15 HIS 93 HA -0.12 0.16 1.11 -0.75 4.63 5.03 1bwyA15 HIS 93 HB2 -0.19 -0.08 0.01 -0.04 3.26 2.97 1bwyA15 HIS 93 HB3 0.02 0.25 0.27 -0.04 3.20 3.70 1bwyA15 HIS 93 HD2 -1.70 -0.08 -0.11 -0.04 6.97 5.03 1bwyA15 HIS 93 HE1 -0.09 -0.08 -0.18 -0.04 7.75 7.36 1bwyA15 VAL 94 H -0.30 0.69 0.40 -0.55 8.24 8.48 1bwyA15 VAL 94 HA -0.04 0.07 0.98 -0.75 4.13 4.40 1bwyA15 VAL 94 HB -0.15 0.02 0.13 -0.04 2.12 2.09 1bwyA15 VAL 94 HG13 -0.13 0.01 -0.07 -0.04 0.97 0.75 1bwyA15 VAL 94 HG23 -0.06 -0.02 -0.08 -0.04 0.95 0.75 1bwyA15 GLN 95 H -0.05 0.73 0.33 -0.55 8.47 8.92 1bwyA15 GLN 95 HA -0.08 0.19 0.94 -0.75 4.36 4.67 1bwyA15 GLN 95 HB2 0.30 0.02 -0.16 -0.04 2.15 2.27 1bwyA15 GLN 95 HB3 0.23 0.01 0.17 -0.04 2.02 2.39 1bwyA15 GLN 95 HG2 0.44 -0.04 -0.08 -0.04 2.40 2.68 1bwyA15 GLN 95 HG3 0.50 0.00 -0.21 -0.04 2.39 2.64 1bwyA15 GLN 95 HE21 0.18 -0.02 -0.12 -0.04 6.97 6.96 1bwyA15 GLN 95 HE22 0.13 -0.05 -0.13 -0.04 7.69 7.60 1bwyA15 LYS 96 H -0.09 0.75 0.30 -0.55 8.42 8.82 1bwyA15 LYS 96 HA -0.41 0.03 0.86 -0.75 4.32 4.05 1bwyA15 LYS 96 HB2 -0.18 -0.08 -0.04 -0.04 1.87 1.53 1bwyA15 LYS 96 HB3 -0.12 0.01 0.17 -0.04 1.79 1.81 1bwyA15 LYS 96 HG2 -0.19 0.21 -0.28 -0.04 1.46 1.16 1bwyA15 LYS 96 HG3 -0.22 -0.06 -0.10 -0.04 1.46 1.04 1bwyA15 LYS 96 HD2 -0.10 0.03 -0.05 -0.04 1.69 1.52 1bwyA15 LYS 96 HD3 -0.11 -0.07 -0.04 -0.04 1.68 1.41 1bwyA15 LYS 96 HE2 -0.06 -0.04 -0.01 -0.04 2.99 2.84 1bwyA15 LYS 96 HE3 -0.08 -0.08 0.00 -0.04 2.99 2.79 1bwyA15 TRP 97 H -0.58 0.31 0.21 -0.55 7.97 7.36 1bwyA15 TRP 97 HA -0.03 0.08 0.94 -0.75 4.62 4.86 1bwyA15 TRP 97 HB2 -0.00 0.00 0.24 -0.04 3.23 3.43 1bwyA15 TRP 97 HB3 -0.01 0.06 0.13 -0.04 3.23 3.36 1bwyA15 TRP 97 HD1 0.01 -0.17 0.17 -0.04 7.22 7.20 1bwyA15 TRP 97 HE1 0.05 0.02 -0.01 -0.04 10.20 10.22 1bwyA15 TRP 97 HE3 0.00 -0.12 -0.25 -0.04 7.59 7.18 1bwyA15 TRP 97 HZ2 0.07 0.03 -0.14 -0.04 7.44 7.36 1bwyA15 TRP 97 HZ3 0.05 -0.04 -0.08 -0.04 7.13 7.01 1bwyA15 TRP 97 HH2 0.04 -0.03 -0.17 -0.04 7.19 6.98 1bwyA15 ASN 98 H 0.38 0.03 0.19 -0.55 8.53 8.59 1bwyA15 ASN 98 HA 0.01 0.22 0.85 -0.75 4.76 5.08 1bwyA15 ASN 98 HB2 0.06 0.04 0.04 -0.04 2.88 2.98 1bwyA15 ASN 98 HB3 0.10 0.05 -0.04 -0.04 2.79 2.86 1bwyA15 ASN 98 HD21 0.09 0.06 0.05 -0.04 7.03 7.18 1bwyA15 ASN 98 HD22 0.13 0.05 0.09 -0.04 7.74 7.98 1bwyA15 GLY 99 H 0.19 0.09 0.22 -0.55 8.43 8.38 1bwyA15 GLY 99 HA2 -0.00 0.11 0.40 -0.51 4.01 4.01 1bwyA15 GLY 99 HA3 0.08 0.02 0.35 -0.51 4.01 3.95 1bwyA15 GLN 100 H -0.30 0.05 -0.06 -0.55 8.47 7.61 1bwyA15 GLN 100 HA -0.25 0.18 0.56 -0.75 4.36 4.10 1bwyA15 GLN 100 HB2 0.19 0.03 0.02 -0.04 2.15 2.34 1bwyA15 GLN 100 HB3 -0.09 0.02 0.25 -0.04 2.02 2.16 1bwyA15 GLN 100 HG2 0.21 0.09 -0.01 -0.04 2.40 2.64 1bwyA15 GLN 100 HG3 0.08 0.12 -0.41 -0.04 2.39 2.14 1bwyA15 GLN 100 HE21 0.21 -0.11 -0.12 -0.04 6.97 6.91 1bwyA15 GLN 100 HE22 0.42 0.04 0.04 -0.04 7.69 8.14 1bwyA15 GLU 101 H -0.46 0.30 0.29 -0.55 8.60 8.19 1bwyA15 GLU 101 HA -1.36 0.15 0.91 -0.75 4.29 3.24 1bwyA15 GLU 101 HB2 -0.43 0.06 -0.23 -0.04 2.09 1.45 1bwyA15 GLU 101 HB3 -0.32 -0.03 -0.03 -0.04 1.99 1.57 1bwyA15 GLU 101 HG2 -0.21 -0.01 -0.22 -0.04 2.34 1.86 1bwyA15 GLU 101 HG3 -0.29 0.04 -0.21 -0.04 2.34 1.85 1bwyA15 THR 102 H -0.30 0.81 0.42 -0.55 8.28 8.66 1bwyA15 THR 102 HA 0.05 0.14 0.64 -0.75 4.39 4.47 1bwyA15 THR 102 HB 0.47 -0.03 0.06 -0.04 4.32 4.79 1bwyA15 THR 102 HG23 0.42 0.01 -0.11 -0.04 1.22 1.50 1bwyA15 SER 103 H 0.09 0.70 0.33 -0.55 8.46 9.03 1bwyA15 SER 103 HA 0.04 0.10 0.92 -0.75 4.49 4.80 1bwyA15 SER 103 HB2 0.03 0.01 0.06 -0.04 3.95 4.00 1bwyA15 SER 103 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.97 1bwyA15 LEU 104 H 0.12 0.66 0.19 -0.55 8.37 8.79 1bwyA15 LEU 104 HA 0.03 0.18 0.46 -0.75 4.35 4.26 1bwyA15 LEU 104 HB2 0.01 -0.01 -0.03 -0.04 1.64 1.57 1bwyA15 LEU 104 HB3 0.06 0.04 0.15 -0.04 1.64 1.85 1bwyA15 LEU 104 HG 0.25 0.13 -0.02 -0.04 1.64 1.95 1bwyA15 LEU 104 HD13 -0.16 -0.02 -0.06 -0.04 0.93 0.66 1bwyA15 LEU 104 HD23 0.15 -0.02 -0.19 -0.04 0.89 0.79 1bwyA15 VAL 105 H 0.02 0.66 0.29 -0.55 8.24 8.66 1bwyA15 VAL 105 HA 0.06 0.14 1.07 -0.75 4.13 4.65 1bwyA15 VAL 105 HB 0.04 0.11 -0.04 -0.04 2.12 2.18 1bwyA15 VAL 105 HG13 0.03 -0.04 -0.06 -0.04 0.97 0.87 1bwyA15 VAL 105 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 1bwyA15 ARG 106 H 0.03 0.76 0.31 -0.55 8.46 9.01 1bwyA15 ARG 106 HA -0.04 0.15 0.76 -0.75 4.34 4.46 1bwyA15 ARG 106 HB2 -0.12 -0.03 0.25 -0.04 1.90 1.95 1bwyA15 ARG 106 HB3 -0.08 -0.01 -0.06 -0.04 1.80 1.61 1bwyA15 ARG 106 HG2 -0.17 0.00 -0.10 -0.04 1.67 1.36 1bwyA15 ARG 106 HG3 -0.07 0.06 -0.01 -0.04 1.67 1.61 1bwyA15 ARG 106 HD2 -0.56 -0.03 -0.03 -0.04 3.22 2.57 1bwyA15 ARG 106 HD3 -0.44 -0.00 -0.09 -0.04 3.22 2.64 1bwyA15 GLU 107 H 0.01 0.75 0.27 -0.55 8.60 9.09 1bwyA15 GLU 107 HA 0.08 0.09 0.82 -0.75 4.29 4.53 1bwyA15 GLU 107 HB2 0.04 0.07 -0.02 -0.04 2.09 2.13 1bwyA15 GLU 107 HB3 0.03 0.04 0.14 -0.04 1.99 2.16 1bwyA15 GLU 107 HG2 0.03 -0.00 -0.07 -0.04 2.34 2.26 1bwyA15 GLU 107 HG3 0.04 -0.05 -0.19 -0.04 2.34 2.09 1bwyA15 MET 108 H 0.06 0.20 0.06 -0.55 8.47 8.25 1bwyA15 MET 108 HA 0.06 0.24 0.71 -0.75 4.52 4.77 1bwyA15 MET 108 HB2 0.04 -0.03 -0.08 -0.04 2.15 2.03 1bwyA15 MET 108 HB3 0.05 -0.02 -0.01 -0.04 2.03 2.01 1bwyA15 MET 108 HG2 0.17 0.17 -0.38 -0.04 2.63 2.55 1bwyA15 MET 108 HG3 0.39 -0.06 -0.24 -0.04 2.56 2.61 1bwyA15 MET 108 HE3 0.10 -0.01 -0.28 -0.04 2.10 1.87 1bwyA15 VAL 109 H 0.06 0.39 0.16 -0.55 8.24 8.30 1bwyA15 VAL 109 HA 0.04 0.21 0.51 -0.75 4.13 4.13 1bwyA15 VAL 109 HB 0.03 -0.07 0.18 -0.04 2.12 2.22 1bwyA15 VAL 109 HG13 0.03 0.01 -0.10 -0.04 0.97 0.86 1bwyA15 VAL 109 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.87 1bwyA15 ASP 110 H 0.03 0.12 0.12 -0.55 8.40 8.12 1bwyA15 ASP 110 HA 0.03 0.06 0.38 -0.75 4.63 4.35 1bwyA15 ASP 110 HB2 0.03 0.03 0.02 -0.04 2.71 2.74 1bwyA15 ASP 110 HB3 0.04 0.07 -0.20 -0.04 2.70 2.58 1bwyA15 GLY 111 H 0.06 0.06 0.24 -0.55 8.43 8.24 1bwyA15 GLY 111 HA2 0.07 0.17 0.67 -0.51 4.01 4.40 1bwyA15 GLY 111 HA3 0.05 -0.01 0.37 -0.51 4.01 3.91 1bwyA15 LYS 112 H 0.11 0.47 0.22 -0.55 8.42 8.66 1bwyA15 LYS 112 HA 0.22 0.31 1.05 -0.75 4.32 5.15 1bwyA15 LYS 112 HB2 0.07 -0.09 0.06 -0.04 1.87 1.87 1bwyA15 LYS 112 HB3 0.09 0.02 -0.08 -0.04 1.79 1.78 1bwyA15 LYS 112 HG2 0.10 0.17 -0.14 -0.04 1.46 1.55 1bwyA15 LYS 112 HG3 0.06 -0.13 -0.21 -0.04 1.46 1.15 1bwyA15 LYS 112 HD2 0.04 -0.04 -0.07 -0.04 1.69 1.58 1bwyA15 LYS 112 HD3 0.05 -0.00 -0.11 -0.04 1.68 1.58 1bwyA15 LYS 112 HE2 0.04 0.06 -0.08 -0.04 2.99 2.97 1bwyA15 LYS 112 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.90 1bwyA15 LEU 113 H 0.23 0.75 0.29 -0.55 8.37 9.10 1bwyA15 LEU 113 HA -0.01 0.20 1.00 -0.75 4.35 4.78 1bwyA15 LEU 113 HB2 -0.69 -0.00 -0.02 -0.04 1.64 0.88 1bwyA15 LEU 113 HB3 -0.56 -0.05 0.10 -0.04 1.64 1.09 1bwyA15 LEU 113 HG -0.21 0.07 -0.29 -0.04 1.64 1.18 1bwyA15 LEU 113 HD13 -1.11 -0.01 -0.17 -0.04 0.93 -0.39 1bwyA15 LEU 113 HD23 -0.25 -0.01 -0.34 -0.04 0.89 0.24 1bwyA15 ILE 114 H 0.01 0.63 0.27 -0.55 8.25 8.61 1bwyA15 ILE 114 HA 0.02 0.03 0.74 -0.75 4.18 4.22 1bwyA15 ILE 114 HB 0.02 -0.01 0.20 -0.04 1.89 2.06 1bwyA15 ILE 114 HG12 0.02 -0.02 -0.05 -0.04 1.49 1.40 1bwyA15 ILE 114 HG13 0.03 0.04 -0.11 -0.04 1.21 1.13 1bwyA15 ILE 114 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 1bwyA15 ILE 114 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.81 1bwyA15 LEU 115 H 0.02 0.70 0.37 -0.55 8.37 8.92 1bwyA15 LEU 115 HA -0.03 0.30 0.96 -0.75 4.35 4.83 1bwyA15 LEU 115 HB2 -0.05 -0.03 0.02 -0.04 1.64 1.53 1bwyA15 LEU 115 HB3 0.06 0.07 0.24 -0.04 1.64 1.97 1bwyA15 LEU 115 HG -0.05 -0.02 -0.12 -0.04 1.64 1.42 1bwyA15 LEU 115 HD13 -0.04 -0.02 -0.24 -0.04 0.93 0.59 1bwyA15 LEU 115 HD23 -0.03 0.02 -0.44 -0.04 0.89 0.40 1bwyA15 THR 116 H -0.02 0.62 0.21 -0.55 8.28 8.55 1bwyA15 THR 116 HA -0.07 0.12 1.04 -0.75 4.39 4.73 1bwyA15 THR 116 HB -0.02 -0.03 -0.00 -0.04 4.32 4.23 1bwyA15 THR 116 HG23 0.00 0.02 0.05 -0.04 1.22 1.26 1bwyA15 LEU 117 H -0.12 0.80 0.39 -0.55 8.37 8.90 1bwyA15 LEU 117 HA 0.01 0.15 0.86 -0.75 4.35 4.61 1bwyA15 LEU 117 HB2 -0.09 0.07 0.04 -0.04 1.64 1.61 1bwyA15 LEU 117 HB3 -0.14 -0.03 -0.09 -0.04 1.64 1.34 1bwyA15 LEU 117 HG -0.65 -0.05 0.03 -0.04 1.64 0.93 1bwyA15 LEU 117 HD13 -1.31 -0.01 -0.15 -0.04 0.93 -0.58 1bwyA15 LEU 117 HD23 -0.47 -0.01 -0.28 -0.04 0.89 0.09 1bwyA15 THR 118 H 0.12 0.45 0.19 -0.55 8.28 8.49 1bwyA15 THR 118 HA 0.23 0.19 1.10 -0.75 4.39 5.16 1bwyA15 THR 118 HB 0.04 -0.05 0.10 -0.04 4.32 4.38 1bwyA15 THR 118 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 1bwyA15 HIS 119 H 0.15 0.74 0.38 -0.55 8.41 9.13 1bwyA15 HIS 119 HA 0.00 0.12 0.96 -0.75 4.63 4.96 1bwyA15 HIS 119 HB2 -0.15 -0.01 0.02 -0.04 3.26 3.09 1bwyA15 HIS 119 HB3 -0.74 -0.01 0.07 -0.04 3.20 2.47 1bwyA15 HIS 119 HD2 0.18 0.08 -0.07 -0.04 6.97 7.11 1bwyA15 HIS 119 HE1 0.01 0.03 -0.10 -0.04 7.75 7.64 1bwyA15 GLY 120 H -0.40 0.43 0.28 -0.55 8.43 8.20 1bwyA15 GLY 120 HA2 -0.24 0.02 0.54 -0.51 4.01 3.83 1bwyA15 GLY 120 HA3 -0.37 0.05 0.46 -0.51 4.01 3.63 1bwyA15 THR 121 H -0.20 0.31 0.38 -0.55 8.28 8.22 1bwyA15 THR 121 HA -0.09 -0.02 0.31 -0.75 4.39 3.84 1bwyA15 THR 121 HB -0.01 0.04 0.14 -0.04 4.32 4.45 1bwyA15 THR 121 HG23 0.01 -0.02 0.01 -0.04 1.22 1.17 1bwyA15 ALA 122 H -0.12 0.61 0.15 -0.55 8.40 8.49 1bwyA15 ALA 122 HA 0.01 0.13 0.89 -0.75 4.34 4.62 1bwyA15 ALA 122 HB3 -0.11 0.01 -0.13 -0.04 1.41 1.14 1bwyA15 VAL 123 H 0.13 0.22 0.26 -0.55 8.24 8.30 1bwyA15 VAL 123 HA 0.22 0.20 1.04 -0.75 4.13 4.84 1bwyA15 VAL 123 HB 0.06 -0.03 0.11 -0.04 2.12 2.21 1bwyA15 VAL 123 HG13 0.03 0.00 -0.05 -0.04 0.97 0.91 1bwyA15 VAL 123 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.81 1bwyA15 CYS 124 H 0.00 0.81 0.45 -0.55 8.50 9.21 1bwyA15 CYS 124 HA -0.08 0.06 0.58 -0.75 4.58 4.39 1bwyA15 CYS 124 HB2 -0.16 0.06 -0.26 -0.04 2.97 2.57 1bwyA15 CYS 124 HB3 -0.86 -0.01 -0.14 -0.04 2.97 1.91 1bwyA15 THR 125 H -0.13 0.27 0.31 -0.55 8.28 8.18 1bwyA15 THR 125 HA -0.16 0.24 0.87 -0.75 4.39 4.59 1bwyA15 THR 125 HB -0.05 -0.03 0.01 -0.04 4.32 4.21 1bwyA15 THR 125 HG23 -0.04 -0.02 -0.09 -0.04 1.22 1.03 1bwyA15 ARG 126 H -0.07 0.88 0.37 -0.55 8.46 9.08 1bwyA15 ARG 126 HA -0.04 0.16 0.49 -0.75 4.34 4.19 1bwyA15 ARG 126 HB2 0.13 -0.03 0.16 -0.04 1.90 2.11 1bwyA15 ARG 126 HB3 -0.06 0.03 -0.04 -0.04 1.80 1.69 1bwyA15 ARG 126 HG2 0.08 0.02 0.20 -0.04 1.67 1.94 1bwyA15 ARG 126 HG3 0.25 -0.07 0.01 -0.04 1.67 1.82 1bwyA15 ARG 126 HD2 0.38 -0.06 -0.04 -0.04 3.22 3.46 1bwyA15 ARG 126 HD3 0.08 0.02 -0.03 -0.04 3.22 3.25 1bwyA15 THR 127 H -0.08 0.83 0.33 -0.55 8.28 8.81 1bwyA15 THR 127 HA 0.04 0.24 1.10 -0.75 4.39 5.02 1bwyA15 THR 127 HB -0.02 -0.17 0.24 -0.04 4.32 4.33 1bwyA15 THR 127 HG23 0.04 0.02 -0.09 -0.04 1.22 1.14 1bwyA15 TYR 128 H 0.16 0.75 0.36 -0.55 8.29 9.02 1bwyA15 TYR 128 HA 0.11 0.21 0.92 -0.75 4.56 5.05 1bwyA15 TYR 128 HB2 -0.15 0.04 0.09 -0.04 3.06 3.00 1bwyA15 TYR 128 HB3 0.25 -0.01 -0.07 -0.04 2.98 3.11 1bwyA15 TYR 128 HD2 0.06 -0.01 -0.31 -0.04 7.15 6.84 1bwyA15 TYR 128 HE2 0.03 0.06 -0.20 -0.04 6.85 6.70 1bwyA15 GLU 129 H 0.38 0.81 0.39 -0.55 8.60 9.63 1bwyA15 GLU 129 HA 0.34 0.18 0.97 -0.75 4.29 5.02 1bwyA15 GLU 129 HB2 0.12 -0.01 0.04 -0.04 2.09 2.21 1bwyA15 GLU 129 HB3 0.10 0.08 0.11 -0.04 1.99 2.24 1bwyA15 GLU 129 HG2 0.12 0.02 -0.16 -0.04 2.34 2.27 1bwyA15 GLU 129 HG3 0.11 -0.00 -0.19 -0.04 2.34 2.21 1bwyA15 LYS 130 H 0.02 0.23 0.18 -0.55 8.42 8.30 1bwyA15 LYS 130 HA -0.79 0.08 0.73 -0.75 4.32 3.58 1bwyA15 LYS 130 HB2 -1.67 0.00 0.08 -0.04 1.87 0.24 1bwyA15 LYS 130 HB3 -0.48 0.01 0.14 -0.04 1.79 1.42 1bwyA15 LYS 130 HG2 -0.55 -0.07 -0.11 -0.04 1.46 0.69 1bwyA15 LYS 130 HG3 -1.34 0.10 0.04 -0.04 1.46 0.22 1bwyA15 LYS 130 HD2 -1.10 0.05 0.00 -0.04 1.69 0.61 1bwyA15 LYS 130 HD3 -0.47 -0.03 -0.01 -0.04 1.68 1.12 1bwyA15 LYS 130 HE2 -0.31 -0.11 0.03 -0.04 2.99 2.56 1bwyA15 LYS 130 HE3 -0.50 -0.06 -0.10 -0.04 2.99 2.29 1bwyA15 GLN 131 H -0.26 0.52 0.42 -0.55 8.47 8.60 1bwyA15 GLN 131 HA -0.10 0.17 0.80 -0.75 4.36 4.48 1bwyA15 GLN 131 HB2 -0.04 -0.02 0.11 -0.04 2.15 2.16 1bwyA15 GLN 131 HB3 -0.01 0.03 -0.06 -0.04 2.02 1.93 1bwyA15 GLN 131 HG2 -0.02 0.01 -0.36 -0.04 2.40 1.98 1bwyA15 GLN 131 HG3 -0.04 -0.04 -0.25 -0.04 2.39 2.03 1bwyA15 GLN 131 HE21 0.00 0.01 -0.04 -0.04 6.97 6.91 1bwyA15 GLN 131 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 1bwyA15 ALA 132 H -0.33 0.49 0.19 -0.55 8.40 8.20 1bwyA15 ALA 132 HA -0.23 0.04 0.32 -0.75 4.34 3.72 1bwyA15 ALA 132 HB3 -0.14 0.06 -0.06 -0.04 1.41 1.23