============================================================================= 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 8.312 -8.345 -4.338 -99.200 -91.000 TRP 8 1.040 10.833 -1.219 -3.304 -99.200 -91.000 TRP6 8 1.020 11.974 -2.019 -5.257 -99.200 -91.000 PHE 16 1.000 -0.708 7.463 -6.997 -99.200 -91.000 TYR 19 0.840 -6.735 2.814 -9.695 -99.200 -91.000 PHE 27 1.000 -7.488 11.642 -0.714 -99.200 -91.000 PHE 57 1.000 -0.677 15.885 8.198 -99.200 -91.000 PHE 64 1.000 1.177 -6.781 -0.003 -99.200 -91.000 PHE 70 1.000 -4.834 -8.883 4.010 -99.200 -91.000 HIS 93 0.900 -3.554 -5.544 -3.238 -99.200 -91.000 TRP 97 1.040 -14.390 -1.259 -4.096 -99.200 -91.000 TRP6 97 1.020 -12.148 -0.574 -4.597 -99.200 -91.000 HIS 119 0.900 -12.163 -0.946 -10.958 -99.200 -91.000 TYR 128 0.840 6.329 1.919 -5.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bwyA16 VAL 1 HA -0.07 -0.04 0.14 -0.75 4.13 3.41 1bwyA16 VAL 1 HB 0.10 0.04 -0.00 -0.04 2.12 2.22 1bwyA16 VAL 1 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 1bwyA16 VAL 1 HG23 0.13 -0.00 -0.10 -0.04 0.95 0.94 1bwyA16 ASP 2 H -0.10 0.29 0.03 -0.55 8.40 8.08 1bwyA16 ASP 2 HA -0.05 0.02 0.24 -0.75 4.63 4.09 1bwyA16 ASP 2 HB2 -0.06 0.03 0.20 -0.04 2.71 2.84 1bwyA16 ASP 2 HB3 -0.04 0.01 0.15 -0.04 2.70 2.78 1bwyA16 ALA 3 H -0.13 0.48 0.48 -0.55 8.40 8.68 1bwyA16 ALA 3 HA 0.01 0.10 0.53 -0.75 4.34 4.23 1bwyA16 ALA 3 HB3 -0.22 0.02 -0.17 -0.04 1.41 1.00 1bwyA16 PHE 4 H -0.38 0.30 0.10 -0.55 8.34 7.82 1bwyA16 PHE 4 HA 0.43 0.03 0.25 -0.75 4.62 4.58 1bwyA16 PHE 4 HB2 0.07 0.03 0.06 -0.04 3.15 3.26 1bwyA16 PHE 4 HB3 0.05 -0.03 -0.06 -0.04 3.06 2.99 1bwyA16 PHE 4 HD2 -0.06 0.00 -0.07 -0.04 7.28 7.11 1bwyA16 PHE 4 HE2 -0.02 -0.02 -0.09 -0.04 7.38 7.20 1bwyA16 PHE 4 HZ 0.01 0.00 -0.10 -0.04 7.32 7.19 1bwyA16 VAL 5 H 0.19 0.04 -0.11 -0.55 8.24 7.81 1bwyA16 VAL 5 HA 0.12 0.01 0.47 -0.75 4.13 3.98 1bwyA16 VAL 5 HB 0.05 0.01 0.06 -0.04 2.12 2.19 1bwyA16 VAL 5 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.92 1bwyA16 VAL 5 HG23 0.05 -0.04 0.05 -0.04 0.95 0.98 1bwyA16 GLY 6 H 0.11 0.71 0.55 -0.55 8.43 9.25 1bwyA16 GLY 6 HA2 -0.06 -0.12 0.30 -0.51 4.01 3.62 1bwyA16 GLY 6 HA3 -0.17 0.22 0.82 -0.51 4.01 4.38 1bwyA16 THR 7 H -0.31 0.72 0.23 -0.55 8.28 8.38 1bwyA16 THR 7 HA -0.05 0.10 0.97 -0.75 4.39 4.66 1bwyA16 THR 7 HB -0.14 -0.11 0.17 -0.04 4.32 4.20 1bwyA16 THR 7 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.07 1bwyA16 TRP 8 H 0.11 0.72 0.41 -0.55 7.97 8.66 1bwyA16 TRP 8 HA -0.00 0.13 0.92 -0.75 4.62 4.92 1bwyA16 TRP 8 HB2 -0.46 0.09 0.13 -0.04 3.23 2.95 1bwyA16 TRP 8 HB3 -0.21 -0.05 -0.03 -0.04 3.23 2.89 1bwyA16 TRP 8 HD1 -0.14 0.05 -0.06 -0.04 7.22 7.02 1bwyA16 TRP 8 HE1 0.04 0.61 0.03 -0.04 10.20 10.84 1bwyA16 TRP 8 HE3 0.09 -0.08 -0.51 -0.04 7.59 7.05 1bwyA16 TRP 8 HZ2 0.12 0.20 -0.23 -0.04 7.44 7.49 1bwyA16 TRP 8 HZ3 0.08 -0.02 -0.18 -0.04 7.13 6.97 1bwyA16 TRP 8 HH2 0.07 0.01 -0.21 -0.04 7.19 7.03 1bwyA16 LYS 9 H 0.27 0.75 0.46 -0.55 8.42 9.35 1bwyA16 LYS 9 HA 0.23 0.15 1.00 -0.75 4.32 4.95 1bwyA16 LYS 9 HB2 0.09 -0.07 0.03 -0.04 1.87 1.88 1bwyA16 LYS 9 HB3 0.12 -0.01 0.10 -0.04 1.79 1.96 1bwyA16 LYS 9 HG2 0.10 0.07 -0.12 -0.04 1.46 1.48 1bwyA16 LYS 9 HG3 0.12 0.17 0.05 -0.04 1.46 1.76 1bwyA16 LYS 9 HD2 0.06 0.03 -0.01 -0.04 1.69 1.73 1bwyA16 LYS 9 HD3 0.06 -0.06 -0.02 -0.04 1.68 1.63 1bwyA16 LYS 9 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.95 1bwyA16 LYS 9 HE3 0.05 0.01 -0.01 -0.04 2.99 2.99 1bwyA16 LEU 10 H 0.26 0.73 0.27 -0.55 8.37 9.09 1bwyA16 LEU 10 HA 0.12 0.05 0.84 -0.75 4.35 4.60 1bwyA16 LEU 10 HB2 0.07 -0.08 0.02 -0.04 1.64 1.61 1bwyA16 LEU 10 HB3 0.12 0.12 0.16 -0.04 1.64 2.00 1bwyA16 LEU 10 HG -0.10 0.08 0.01 -0.04 1.64 1.59 1bwyA16 LEU 10 HD13 -0.09 -0.03 -0.08 -0.04 0.93 0.69 1bwyA16 LEU 10 HD23 0.07 -0.01 -0.40 -0.04 0.89 0.51 1bwyA16 VAL 11 H 0.07 0.45 0.40 -0.55 8.24 8.61 1bwyA16 VAL 11 HA 0.06 0.18 0.87 -0.75 4.13 4.50 1bwyA16 VAL 11 HB 0.09 0.02 -0.03 -0.04 2.12 2.16 1bwyA16 VAL 11 HG13 0.07 0.03 0.00 -0.04 0.97 1.03 1bwyA16 VAL 11 HG23 0.05 -0.01 -0.02 -0.04 0.95 0.92 1bwyA16 ASP 12 H 0.01 0.25 0.33 -0.55 8.40 8.45 1bwyA16 ASP 12 HA 0.01 0.24 0.87 -0.75 4.63 5.00 1bwyA16 ASP 12 HB2 0.01 0.07 -0.06 -0.04 2.71 2.69 1bwyA16 ASP 12 HB3 -0.00 -0.05 0.05 -0.04 2.70 2.66 1bwyA16 SER 13 H -0.00 0.25 0.17 -0.55 8.46 8.34 1bwyA16 SER 13 HA -0.07 0.12 0.43 -0.75 4.49 4.21 1bwyA16 SER 13 HB2 -0.02 0.10 0.08 -0.04 3.95 4.06 1bwyA16 SER 13 HB3 0.11 -0.04 -0.08 -0.04 3.93 3.88 1bwyA16 LYS 14 H -0.08 0.62 0.30 -0.55 8.42 8.71 1bwyA16 LYS 14 HA 0.01 0.10 0.69 -0.75 4.32 4.37 1bwyA16 LYS 14 HB2 -0.02 0.02 -0.14 -0.04 1.87 1.69 1bwyA16 LYS 14 HB3 -0.03 0.01 0.03 -0.04 1.79 1.75 1bwyA16 LYS 14 HG2 -0.01 -0.03 0.08 -0.04 1.46 1.46 1bwyA16 LYS 14 HG3 0.00 0.04 0.17 -0.04 1.46 1.63 1bwyA16 LYS 14 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.66 1bwyA16 LYS 14 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1bwyA16 LYS 14 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1bwyA16 LYS 14 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 1bwyA16 ASN 15 H 0.01 0.16 0.16 -0.55 8.53 8.31 1bwyA16 ASN 15 HA 0.02 -0.05 0.32 -0.75 4.76 4.30 1bwyA16 ASN 15 HB2 -0.07 0.18 0.12 -0.04 2.88 3.07 1bwyA16 ASN 15 HB3 -0.01 0.02 0.20 -0.04 2.79 2.96 1bwyA16 ASN 15 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 1bwyA16 ASN 15 HD22 0.00 0.00 0.03 -0.04 7.74 7.73 1bwyA16 PHE 16 H 0.13 0.06 -0.15 -0.55 8.34 7.83 1bwyA16 PHE 16 HA -0.07 0.24 0.48 -0.75 4.62 4.52 1bwyA16 PHE 16 HB2 -0.04 0.06 -0.08 -0.04 3.15 3.04 1bwyA16 PHE 16 HB3 -0.01 -0.08 0.01 -0.04 3.06 2.94 1bwyA16 PHE 16 HD2 -0.00 -0.03 -0.21 -0.04 7.28 7.00 1bwyA16 PHE 16 HE2 0.02 0.01 -0.09 -0.04 7.38 7.27 1bwyA16 PHE 16 HZ 0.04 -0.00 -0.10 -0.04 7.32 7.22 1bwyA16 ASP 17 H 0.18 0.15 -0.04 -0.55 8.40 8.14 1bwyA16 ASP 17 HA 0.08 0.09 0.28 -0.75 4.63 4.33 1bwyA16 ASP 17 HB2 0.01 0.05 -0.15 -0.04 2.71 2.57 1bwyA16 ASP 17 HB3 0.03 0.03 0.06 -0.04 2.70 2.78 1bwyA16 ASP 18 H 0.07 0.04 -0.25 -0.55 8.40 7.72 1bwyA16 ASP 18 HA 0.04 0.07 0.28 -0.75 4.63 4.26 1bwyA16 ASP 18 HB2 0.04 -0.02 0.03 -0.04 2.71 2.72 1bwyA16 ASP 18 HB3 0.06 -0.00 -0.18 -0.04 2.70 2.54 1bwyA16 TYR 19 H 0.17 0.35 -0.60 -0.55 8.29 7.66 1bwyA16 TYR 19 HA 0.03 0.05 0.27 -0.75 4.56 4.15 1bwyA16 TYR 19 HB2 0.00 0.25 0.19 -0.04 3.06 3.46 1bwyA16 TYR 19 HB3 0.05 0.01 0.12 -0.04 2.98 3.11 1bwyA16 TYR 19 HD2 0.04 -0.02 -0.03 -0.04 7.15 7.10 1bwyA16 TYR 19 HE2 0.07 -0.06 -0.10 -0.04 6.85 6.71 1bwyA16 MET 20 H 0.14 0.46 -0.09 -0.55 8.47 8.43 1bwyA16 MET 20 HA -0.09 0.10 0.49 -0.75 4.52 4.26 1bwyA16 MET 20 HB2 -0.26 -0.09 -0.19 -0.04 2.15 1.58 1bwyA16 MET 20 HB3 -0.04 0.03 -0.03 -0.04 2.03 1.95 1bwyA16 MET 20 HG2 0.04 0.10 0.10 -0.04 2.63 2.83 1bwyA16 MET 20 HG3 -0.18 -0.00 0.07 -0.04 2.56 2.41 1bwyA16 MET 20 HE3 0.13 0.01 -0.08 -0.04 2.10 2.12 1bwyA16 LYS 21 H -0.02 0.64 -0.10 -0.55 8.42 8.38 1bwyA16 LYS 21 HA -0.07 -0.03 0.55 -0.75 4.32 4.02 1bwyA16 LYS 21 HB2 -0.00 -0.04 -0.05 -0.04 1.87 1.73 1bwyA16 LYS 21 HB3 -0.01 0.07 -0.10 -0.04 1.79 1.71 1bwyA16 LYS 21 HG2 -0.06 -0.00 -0.01 -0.04 1.46 1.35 1bwyA16 LYS 21 HG3 -0.02 -0.11 -0.12 -0.04 1.46 1.17 1bwyA16 LYS 21 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1bwyA16 LYS 21 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.60 1bwyA16 LYS 21 HE2 -0.04 0.04 0.06 -0.04 2.99 3.01 1bwyA16 LYS 21 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1bwyA16 SER 22 H 0.01 0.62 -0.20 -0.55 8.46 8.34 1bwyA16 SER 22 HA -0.02 0.08 0.56 -0.75 4.49 4.35 1bwyA16 SER 22 HB2 0.00 0.04 0.03 -0.04 3.95 3.98 1bwyA16 SER 22 HB3 0.02 -0.06 0.04 -0.04 3.93 3.89 1bwyA16 LEU 23 H -0.06 0.57 0.04 -0.55 8.37 8.38 1bwyA16 LEU 23 HA -0.07 -0.00 0.43 -0.75 4.35 3.95 1bwyA16 LEU 23 HB2 -0.19 -0.07 0.10 -0.04 1.64 1.44 1bwyA16 LEU 23 HB3 -0.34 0.01 -0.10 -0.04 1.64 1.17 1bwyA16 LEU 23 HG -0.18 0.14 0.05 -0.04 1.64 1.60 1bwyA16 LEU 23 HD13 -0.36 -0.04 -0.15 -0.04 0.93 0.34 1bwyA16 LEU 23 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.91 1bwyA16 GLY 24 H -0.11 0.29 -0.34 -0.55 8.43 7.73 1bwyA16 GLY 24 HA2 -0.08 0.04 0.23 -0.51 4.01 3.68 1bwyA16 GLY 24 HA3 -0.10 0.14 0.71 -0.51 4.01 4.25 1bwyA16 VAL 25 H -0.15 0.35 0.24 -0.55 8.24 8.14 1bwyA16 VAL 25 HA -0.09 0.12 0.38 -0.75 4.13 3.79 1bwyA16 VAL 25 HB -0.14 0.22 0.05 -0.04 2.12 2.22 1bwyA16 VAL 25 HG13 -0.22 -0.01 -0.27 -0.04 0.97 0.42 1bwyA16 VAL 25 HG23 -0.06 -0.00 0.05 -0.04 0.95 0.89 1bwyA16 GLY 26 H -0.18 0.33 -0.24 -0.55 8.43 7.79 1bwyA16 GLY 26 HA2 -0.60 0.01 0.28 -0.51 4.01 3.19 1bwyA16 GLY 26 HA3 -0.20 -0.02 0.09 -0.51 4.01 3.37 1bwyA16 PHE 27 H -0.86 0.58 0.46 -0.55 8.34 7.97 1bwyA16 PHE 27 HA -0.00 0.08 0.55 -0.75 4.62 4.49 1bwyA16 PHE 27 HB2 0.00 -0.01 -0.04 -0.04 3.15 3.06 1bwyA16 PHE 27 HB3 -0.00 0.10 0.12 -0.04 3.06 3.24 1bwyA16 PHE 27 HD2 -0.00 -0.08 0.05 -0.04 7.28 7.21 1bwyA16 PHE 27 HE2 0.00 0.00 0.00 -0.04 7.38 7.34 1bwyA16 PHE 27 HZ 0.03 -0.03 -0.04 -0.04 7.32 7.24 1bwyA16 ALA 28 H 0.12 0.21 0.10 -0.55 8.40 8.28 1bwyA16 ALA 28 HA 0.04 0.04 0.31 -0.75 4.34 3.98 1bwyA16 ALA 28 HB3 0.04 0.04 0.16 -0.04 1.41 1.60 1bwyA16 THR 29 H 0.18 0.49 0.23 -0.55 8.28 8.63 1bwyA16 THR 29 HA 0.06 0.15 0.74 -0.75 4.39 4.59 1bwyA16 THR 29 HB 0.22 0.01 -0.09 -0.04 4.32 4.42 1bwyA16 THR 29 HG23 0.02 0.02 -0.00 -0.04 1.22 1.21 1bwyA16 ARG 30 H 0.20 0.24 0.20 -0.55 8.46 8.55 1bwyA16 ARG 30 HA -0.00 0.20 0.41 -0.75 4.34 4.19 1bwyA16 ARG 30 HB2 0.08 0.07 0.12 -0.04 1.90 2.13 1bwyA16 ARG 30 HB3 -0.05 -0.10 0.07 -0.04 1.80 1.69 1bwyA16 ARG 30 HG2 -0.11 0.01 -0.16 -0.04 1.67 1.37 1bwyA16 ARG 30 HG3 -0.42 -0.02 -0.14 -0.04 1.67 1.05 1bwyA16 ARG 30 HD2 -0.09 0.05 -0.02 -0.04 3.22 3.12 1bwyA16 ARG 30 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.14 1bwyA16 GLN 31 H 0.01 0.07 -0.15 -0.55 8.47 7.85 1bwyA16 GLN 31 HA -0.00 -0.02 0.33 -0.75 4.36 3.91 1bwyA16 GLN 31 HB2 0.01 0.08 -0.02 -0.04 2.15 2.17 1bwyA16 GLN 31 HB3 0.01 -0.04 0.03 -0.04 2.02 1.97 1bwyA16 GLN 31 HG2 0.02 0.05 -0.14 -0.04 2.40 2.30 1bwyA16 GLN 31 HG3 0.03 -0.22 -0.31 -0.04 2.39 1.86 1bwyA16 GLN 31 HE21 0.03 0.40 -0.47 -0.04 6.97 6.90 1bwyA16 GLN 31 HE22 0.01 0.01 -0.08 -0.04 7.69 7.59 1bwyA16 VAL 32 H 0.01 0.33 -0.51 -0.55 8.24 7.52 1bwyA16 VAL 32 HA -0.00 0.14 0.89 -0.75 4.13 4.41 1bwyA16 VAL 32 HB 0.01 -0.01 -0.04 -0.04 2.12 2.04 1bwyA16 VAL 32 HG13 0.01 0.02 0.05 -0.04 0.97 1.00 1bwyA16 VAL 32 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 1bwyA16 GLY 33 H -0.01 0.58 0.14 -0.55 8.43 8.60 1bwyA16 GLY 33 HA2 -0.01 0.02 0.32 -0.51 4.01 3.82 1bwyA16 GLY 33 HA3 -0.02 0.05 0.34 -0.51 4.01 3.88 1bwyA16 ASN 34 H -0.04 0.12 -0.93 -0.55 8.53 7.13 1bwyA16 ASN 34 HA -0.10 0.15 0.70 -0.75 4.76 4.75 1bwyA16 ASN 34 HB2 -0.03 -0.05 -0.09 -0.04 2.88 2.67 1bwyA16 ASN 34 HB3 -0.22 -0.00 -0.12 -0.04 2.79 2.41 1bwyA16 ASN 34 HD21 0.01 -0.26 -0.08 -0.04 7.03 6.66 1bwyA16 ASN 34 HD22 -0.00 0.34 0.05 -0.04 7.74 8.08 1bwyA16 MET 35 H -0.01 0.11 0.08 -0.55 8.47 8.10 1bwyA16 MET 35 HA 0.02 0.09 0.48 -0.75 4.52 4.36 1bwyA16 MET 35 HB2 0.01 -0.01 0.17 -0.04 2.15 2.27 1bwyA16 MET 35 HB3 0.01 0.02 0.17 -0.04 2.03 2.19 1bwyA16 MET 35 HG2 0.01 -0.03 0.02 -0.04 2.63 2.60 1bwyA16 MET 35 HG3 0.01 0.02 0.02 -0.04 2.56 2.58 1bwyA16 MET 35 HE3 0.02 0.00 0.03 -0.04 2.10 2.11 1bwyA16 THR 36 H 0.00 0.14 -0.03 -0.55 8.28 7.85 1bwyA16 THR 36 HA 0.02 0.03 0.63 -0.75 4.39 4.31 1bwyA16 THR 36 HB 0.01 -0.02 0.07 -0.04 4.32 4.33 1bwyA16 THR 36 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 1bwyA16 LYS 37 H 0.03 0.03 0.07 -0.55 8.42 8.00 1bwyA16 LYS 37 HA 0.05 0.22 0.23 -0.75 4.32 4.07 1bwyA16 LYS 37 HB2 0.05 -0.15 0.18 -0.04 1.87 1.91 1bwyA16 LYS 37 HB3 0.07 0.17 0.10 -0.04 1.79 2.10 1bwyA16 LYS 37 HG2 0.05 -0.05 0.11 -0.04 1.46 1.52 1bwyA16 LYS 37 HG3 0.05 0.11 0.10 -0.04 1.46 1.68 1bwyA16 LYS 37 HD2 0.03 0.21 0.20 -0.04 1.69 2.09 1bwyA16 LYS 37 HD3 0.03 -0.11 0.13 -0.04 1.68 1.69 1bwyA16 LYS 37 HE2 0.02 -0.07 0.08 -0.04 2.99 2.98 1bwyA16 LYS 37 HE3 0.03 -0.05 0.07 -0.04 2.99 3.00 1bwyA16 PRO 38 HA 0.07 0.06 0.58 -0.51 4.44 4.64 1bwyA16 PRO 38 HB2 0.14 -0.03 0.13 -0.04 2.28 2.49 1bwyA16 PRO 38 HB3 0.03 0.10 0.27 -0.04 2.02 2.37 1bwyA16 PRO 38 HG2 0.16 -0.11 0.07 -0.04 2.03 2.12 1bwyA16 PRO 38 HG3 0.07 -0.03 0.12 -0.04 2.03 2.15 1bwyA16 PRO 38 HD2 0.08 0.06 0.23 -0.04 3.68 4.01 1bwyA16 PRO 38 HD3 0.03 0.39 0.29 -0.04 3.65 4.31 1bwyA16 THR 39 H 0.12 0.42 0.42 -0.55 8.28 8.70 1bwyA16 THR 39 HA 0.20 0.16 1.02 -0.75 4.39 5.02 1bwyA16 THR 39 HB 0.08 -0.08 0.13 -0.04 4.32 4.40 1bwyA16 THR 39 HG23 0.06 0.03 -0.02 -0.04 1.22 1.25 1bwyA16 THR 40 H 0.12 0.82 0.34 -0.55 8.28 9.01 1bwyA16 THR 40 HA 0.07 0.24 0.92 -0.75 4.39 4.87 1bwyA16 THR 40 HB -0.34 -0.03 0.00 -0.04 4.32 3.90 1bwyA16 THR 40 HG23 0.00 0.02 -0.19 -0.04 1.22 1.01 1bwyA16 ILE 41 H 0.05 0.58 0.37 -0.55 8.25 8.70 1bwyA16 ILE 41 HA 0.07 0.17 1.10 -0.75 4.18 4.76 1bwyA16 ILE 41 HB 0.02 0.05 0.10 -0.04 1.89 2.02 1bwyA16 ILE 41 HG12 0.02 -0.14 0.13 -0.04 1.49 1.47 1bwyA16 ILE 41 HG13 0.02 0.03 -0.26 -0.04 1.21 0.95 1bwyA16 ILE 41 HG23 0.02 0.02 0.06 -0.04 0.93 0.98 1bwyA16 ILE 41 HD13 0.01 0.00 -0.05 -0.04 0.88 0.79 1bwyA16 ILE 42 H 0.15 0.84 0.34 -0.55 8.25 9.04 1bwyA16 ILE 42 HA 0.00 0.20 0.78 -0.75 4.18 4.41 1bwyA16 ILE 42 HB 0.35 0.20 0.07 -0.04 1.89 2.47 1bwyA16 ILE 42 HG12 -0.07 -0.01 -0.09 -0.04 1.49 1.28 1bwyA16 ILE 42 HG13 0.06 0.00 -0.56 -0.04 1.21 0.67 1bwyA16 ILE 42 HG23 -0.05 -0.04 -0.22 -0.04 0.93 0.58 1bwyA16 ILE 42 HD13 -0.52 -0.01 -0.13 -0.04 0.88 0.18 1bwyA16 GLU 43 H -0.02 0.73 0.28 -0.55 8.60 9.04 1bwyA16 GLU 43 HA 0.04 0.12 0.94 -0.75 4.29 4.64 1bwyA16 GLU 43 HB2 0.01 0.03 -0.13 -0.04 2.09 1.97 1bwyA16 GLU 43 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.95 1bwyA16 GLU 43 HG2 -0.00 0.02 -0.08 -0.04 2.34 2.24 1bwyA16 GLU 43 HG3 -0.01 0.01 -0.26 -0.04 2.34 2.05 1bwyA16 VAL 44 H 0.02 0.17 0.10 -0.55 8.24 7.98 1bwyA16 VAL 44 HA -0.01 0.17 0.59 -0.75 4.13 4.12 1bwyA16 VAL 44 HB 0.04 -0.04 0.06 -0.04 2.12 2.13 1bwyA16 VAL 44 HG13 0.01 -0.02 0.13 -0.04 0.97 1.05 1bwyA16 VAL 44 HG23 0.01 0.06 -0.06 -0.04 0.95 0.91 1bwyA16 ASN 45 H -0.05 0.29 0.17 -0.55 8.53 8.38 1bwyA16 ASN 45 HA -0.03 0.04 0.41 -0.75 4.76 4.43 1bwyA16 ASN 45 HB2 -0.05 -0.00 -0.01 -0.04 2.88 2.77 1bwyA16 ASN 45 HB3 -0.07 -0.06 -0.15 -0.04 2.79 2.46 1bwyA16 ASN 45 HD21 -0.05 -0.03 -0.08 -0.04 7.03 6.82 1bwyA16 ASN 45 HD22 -0.04 0.02 -0.06 -0.04 7.74 7.62 1bwyA16 GLY 46 H -0.02 0.58 0.25 -0.55 8.43 8.70 1bwyA16 GLY 46 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 1bwyA16 GLY 46 HA3 -0.02 -0.04 0.41 -0.51 4.01 3.85 1bwyA16 ASP 47 H -0.02 0.11 0.23 -0.55 8.40 8.17 1bwyA16 ASP 47 HA -0.01 0.14 0.64 -0.75 4.63 4.65 1bwyA16 ASP 47 HB2 -0.01 0.02 0.10 -0.04 2.71 2.78 1bwyA16 ASP 47 HB3 -0.01 -0.04 0.08 -0.04 2.70 2.69 1bwyA16 THR 48 H -0.04 0.45 -0.21 -0.55 8.28 7.93 1bwyA16 THR 48 HA -0.04 0.08 0.73 -0.75 4.39 4.41 1bwyA16 THR 48 HB -0.11 0.07 -0.06 -0.04 4.32 4.18 1bwyA16 THR 48 HG23 -0.09 -0.02 -0.15 -0.04 1.22 0.92 1bwyA16 VAL 49 H -0.22 0.84 0.38 -0.55 8.24 8.69 1bwyA16 VAL 49 HA -0.13 0.05 0.81 -0.75 4.13 4.11 1bwyA16 VAL 49 HB -0.11 0.02 -0.12 -0.04 2.12 1.87 1bwyA16 VAL 49 HG13 -0.85 0.01 -0.13 -0.04 0.97 -0.04 1bwyA16 VAL 49 HG23 -0.09 -0.01 -0.26 -0.04 0.95 0.54 1bwyA16 ILE 50 H -0.13 0.70 0.36 -0.55 8.25 8.63 1bwyA16 ILE 50 HA -0.16 0.25 1.13 -0.75 4.18 4.65 1bwyA16 ILE 50 HB -0.07 -0.04 0.00 -0.04 1.89 1.75 1bwyA16 ILE 50 HG12 -0.01 0.05 -0.27 -0.04 1.49 1.22 1bwyA16 ILE 50 HG13 -0.01 0.01 -0.31 -0.04 1.21 0.85 1bwyA16 ILE 50 HG23 -0.04 0.02 -0.01 -0.04 0.93 0.85 1bwyA16 ILE 50 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1bwyA16 ILE 51 H -0.04 0.73 0.34 -0.55 8.25 8.73 1bwyA16 ILE 51 HA -0.02 0.35 1.01 -0.75 4.18 4.76 1bwyA16 ILE 51 HB 0.00 0.14 0.11 -0.04 1.89 2.10 1bwyA16 ILE 51 HG12 0.08 -0.03 -0.34 -0.04 1.49 1.15 1bwyA16 ILE 51 HG13 0.10 0.01 -0.13 -0.04 1.21 1.16 1bwyA16 ILE 51 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.68 1bwyA16 ILE 51 HD13 0.19 -0.03 -0.00 -0.04 0.88 1.00 1bwyA16 LYS 52 H 0.03 0.64 0.22 -0.55 8.42 8.75 1bwyA16 LYS 52 HA 0.04 0.15 1.01 -0.75 4.32 4.77 1bwyA16 LYS 52 HB2 0.02 -0.03 -0.12 -0.04 1.87 1.69 1bwyA16 LYS 52 HB3 0.02 -0.04 0.14 -0.04 1.79 1.86 1bwyA16 LYS 52 HG2 0.02 0.01 0.11 -0.04 1.46 1.56 1bwyA16 LYS 52 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.37 1bwyA16 LYS 52 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.52 1bwyA16 LYS 52 HD3 0.02 0.11 -0.15 -0.04 1.68 1.62 1bwyA16 LYS 52 HE2 0.00 0.00 -0.10 -0.04 2.99 2.85 1bwyA16 LYS 52 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.86 1bwyA16 THR 53 H 0.06 0.72 0.33 -0.55 8.28 8.84 1bwyA16 THR 53 HA 0.10 0.22 0.85 -0.75 4.39 4.81 1bwyA16 THR 53 HB 0.10 -0.10 0.09 -0.04 4.32 4.37 1bwyA16 THR 53 HG23 0.17 0.02 -0.16 -0.04 1.22 1.21 1bwyA16 GLN 54 H 0.09 0.83 0.44 -0.55 8.47 9.29 1bwyA16 GLN 54 HA 0.04 0.10 0.79 -0.75 4.36 4.53 1bwyA16 GLN 54 HB2 0.07 -0.03 0.29 -0.04 2.15 2.44 1bwyA16 GLN 54 HB3 0.05 -0.04 0.05 -0.04 2.02 2.03 1bwyA16 GLN 54 HG2 0.04 0.01 -0.17 -0.04 2.40 2.24 1bwyA16 GLN 54 HG3 0.04 -0.00 -0.03 -0.04 2.39 2.36 1bwyA16 GLN 54 HE21 0.02 -0.01 -0.09 -0.04 6.97 6.85 1bwyA16 GLN 54 HE22 0.01 0.00 -0.06 -0.04 7.69 7.59 1bwyA16 SER 55 H 0.04 0.46 0.02 -0.55 8.46 8.43 1bwyA16 SER 55 HA 0.03 0.13 0.46 -0.75 4.49 4.35 1bwyA16 SER 55 HB2 0.01 0.04 -0.03 -0.04 3.95 3.94 1bwyA16 SER 55 HB3 0.03 -0.07 -0.03 -0.04 3.93 3.82 1bwyA16 THR 56 H 0.04 0.10 -0.05 -0.55 8.28 7.82 1bwyA16 THR 56 HA 0.07 -0.04 0.36 -0.75 4.39 4.02 1bwyA16 THR 56 HB 0.05 0.00 0.02 -0.04 4.32 4.35 1bwyA16 THR 56 HG23 0.03 0.02 -0.03 -0.04 1.22 1.19 1bwyA16 PHE 57 H 0.11 0.09 0.02 -0.55 8.34 8.00 1bwyA16 PHE 57 HA -0.01 -0.01 0.35 -0.75 4.62 4.20 1bwyA16 PHE 57 HB2 -0.02 -0.05 -0.04 -0.04 3.15 3.01 1bwyA16 PHE 57 HB3 -0.03 0.17 0.29 -0.04 3.06 3.45 1bwyA16 PHE 57 HD2 -0.03 0.00 -0.02 -0.04 7.28 7.19 1bwyA16 PHE 57 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.28 1bwyA16 PHE 57 HZ -0.02 -0.00 -0.02 -0.04 7.32 7.23 1bwyA16 LYS 58 H 0.20 0.70 0.07 -0.55 8.42 8.83 1bwyA16 LYS 58 HA -0.06 -0.02 0.50 -0.75 4.32 3.99 1bwyA16 LYS 58 HB2 0.01 -0.06 0.14 -0.04 1.87 1.92 1bwyA16 LYS 58 HB3 0.03 0.35 0.16 -0.04 1.79 2.29 1bwyA16 LYS 58 HG2 0.00 -0.01 -0.26 -0.04 1.46 1.15 1bwyA16 LYS 58 HG3 -0.10 -0.04 0.02 -0.04 1.46 1.30 1bwyA16 LYS 58 HD2 -0.10 -0.07 -0.05 -0.04 1.69 1.43 1bwyA16 LYS 58 HD3 -0.18 -0.03 -0.01 -0.04 1.68 1.42 1bwyA16 LYS 58 HE2 0.07 -0.03 -0.09 -0.04 2.99 2.90 1bwyA16 LYS 58 HE3 0.19 -0.15 -0.06 -0.04 2.99 2.94 1bwyA16 ASN 59 H -0.06 0.26 0.25 -0.55 8.53 8.44 1bwyA16 ASN 59 HA 0.01 0.17 0.72 -0.75 4.76 4.91 1bwyA16 ASN 59 HB2 -0.09 0.05 -0.07 -0.04 2.88 2.73 1bwyA16 ASN 59 HB3 -0.03 -0.03 -0.07 -0.04 2.79 2.62 1bwyA16 ASN 59 HD21 -0.01 0.38 -0.53 -0.04 7.03 6.83 1bwyA16 ASN 59 HD22 0.00 -0.15 -0.04 -0.04 7.74 7.52 1bwyA16 THR 60 H 0.04 0.64 0.35 -0.55 8.28 8.76 1bwyA16 THR 60 HA 0.04 0.12 0.61 -0.75 4.39 4.41 1bwyA16 THR 60 HB 0.09 -0.01 0.02 -0.04 4.32 4.39 1bwyA16 THR 60 HG23 0.08 0.00 0.01 -0.04 1.22 1.27 1bwyA16 GLU 61 H 0.06 0.28 0.18 -0.55 8.60 8.58 1bwyA16 GLU 61 HA 0.06 0.23 0.91 -0.75 4.29 4.73 1bwyA16 GLU 61 HB2 0.03 0.02 -0.20 -0.04 2.09 1.90 1bwyA16 GLU 61 HB3 0.03 -0.01 0.04 -0.04 1.99 2.02 1bwyA16 GLU 61 HG2 0.03 -0.04 -0.14 -0.04 2.34 2.15 1bwyA16 GLU 61 HG3 0.03 0.10 0.06 -0.04 2.34 2.48 1bwyA16 ILE 62 H 0.08 0.71 0.30 -0.55 8.25 8.78 1bwyA16 ILE 62 HA 0.15 0.10 0.73 -0.75 4.18 4.40 1bwyA16 ILE 62 HB 0.27 -0.02 -0.02 -0.04 1.89 2.08 1bwyA16 ILE 62 HG12 0.14 0.10 -0.16 -0.04 1.49 1.53 1bwyA16 ILE 62 HG13 0.13 -0.13 -0.55 -0.04 1.21 0.62 1bwyA16 ILE 62 HG23 0.34 0.04 -0.11 -0.04 0.93 1.16 1bwyA16 ILE 62 HD13 0.14 -0.01 -0.13 -0.04 0.88 0.84 1bwyA16 SER 63 H 0.13 0.19 0.17 -0.55 8.46 8.40 1bwyA16 SER 63 HA -0.06 0.17 0.97 -0.75 4.49 4.82 1bwyA16 SER 63 HB2 -0.07 0.04 -0.01 -0.04 3.95 3.87 1bwyA16 SER 63 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.92 1bwyA16 PHE 64 H -0.19 0.84 0.39 -0.55 8.34 8.82 1bwyA16 PHE 64 HA -0.29 0.10 0.50 -0.75 4.62 4.18 1bwyA16 PHE 64 HB2 0.41 -0.02 0.01 -0.04 3.15 3.51 1bwyA16 PHE 64 HB3 0.40 0.05 -0.28 -0.04 3.06 3.18 1bwyA16 PHE 64 HD2 0.09 -0.02 -0.42 -0.04 7.28 6.90 1bwyA16 PHE 64 HE2 -0.07 -0.01 -0.19 -0.04 7.38 7.07 1bwyA16 PHE 64 HZ -0.19 0.00 -0.17 -0.04 7.32 6.92 1bwyA16 LYS 65 H 0.24 0.24 0.08 -0.55 8.42 8.42 1bwyA16 LYS 65 HA 0.07 0.13 0.86 -0.75 4.32 4.63 1bwyA16 LYS 65 HB2 -0.08 -0.05 -0.21 -0.04 1.87 1.49 1bwyA16 LYS 65 HB3 0.02 -0.02 -0.08 -0.04 1.79 1.67 1bwyA16 LYS 65 HG2 -0.01 0.12 -0.16 -0.04 1.46 1.37 1bwyA16 LYS 65 HG3 -0.02 -0.03 -0.19 -0.04 1.46 1.18 1bwyA16 LYS 65 HD2 0.05 -0.08 -0.76 -0.04 1.69 0.86 1bwyA16 LYS 65 HD3 0.05 -0.05 -0.13 -0.04 1.68 1.51 1bwyA16 LYS 65 HE2 0.02 -0.06 -0.13 -0.04 2.99 2.78 1bwyA16 LYS 65 HE3 0.03 0.06 -0.06 -0.04 2.99 2.98 1bwyA16 LEU 66 H 0.15 0.21 0.01 -0.55 8.37 8.20 1bwyA16 LEU 66 HA 0.15 0.03 0.36 -0.75 4.35 4.14 1bwyA16 LEU 66 HB2 0.11 -0.04 -0.05 -0.04 1.64 1.62 1bwyA16 LEU 66 HB3 0.18 0.02 -0.06 -0.04 1.64 1.73 1bwyA16 LEU 66 HG 0.09 0.04 0.12 -0.04 1.64 1.84 1bwyA16 LEU 66 HD13 0.09 0.01 0.02 -0.04 0.93 1.01 1bwyA16 LEU 66 HD23 0.15 0.00 -0.04 -0.04 0.89 0.97 1bwyA16 GLY 67 H 0.10 0.62 0.43 -0.55 8.43 9.03 1bwyA16 GLY 67 HA2 0.04 -0.05 0.39 -0.51 4.01 3.88 1bwyA16 GLY 67 HA3 0.05 0.10 0.80 -0.51 4.01 4.44 1bwyA16 VAL 68 H 0.09 0.53 0.48 -0.55 8.24 8.80 1bwyA16 VAL 68 HA 0.07 0.12 0.77 -0.75 4.13 4.33 1bwyA16 VAL 68 HB 0.11 -0.05 0.01 -0.04 2.12 2.14 1bwyA16 VAL 68 HG13 0.11 -0.00 -0.10 -0.04 0.97 0.94 1bwyA16 VAL 68 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 1bwyA16 GLU 69 H 0.11 0.26 0.23 -0.55 8.60 8.65 1bwyA16 GLU 69 HA 0.03 0.26 0.97 -0.75 4.29 4.79 1bwyA16 GLU 69 HB2 -0.01 -0.05 0.11 -0.04 2.09 2.11 1bwyA16 GLU 69 HB3 0.02 -0.04 0.17 -0.04 1.99 2.10 1bwyA16 GLU 69 HG2 -0.03 -0.01 -0.12 -0.04 2.34 2.14 1bwyA16 GLU 69 HG3 -0.09 0.17 0.09 -0.04 2.34 2.47 1bwyA16 PHE 70 H -0.21 0.66 0.32 -0.55 8.34 8.55 1bwyA16 PHE 70 HA 0.00 0.10 0.53 -0.75 4.62 4.49 1bwyA16 PHE 70 HB2 0.02 -0.06 0.18 -0.04 3.15 3.25 1bwyA16 PHE 70 HB3 0.02 0.11 -0.18 -0.04 3.06 2.97 1bwyA16 PHE 70 HD2 0.03 0.02 -0.23 -0.04 7.28 7.06 1bwyA16 PHE 70 HE2 0.09 -0.01 -0.00 -0.04 7.38 7.41 1bwyA16 PHE 70 HZ 0.20 -0.01 0.02 -0.04 7.32 7.48 1bwyA16 ASP 71 H 0.20 0.15 0.17 -0.55 8.40 8.38 1bwyA16 ASP 71 HA -0.10 0.21 0.82 -0.75 4.63 4.80 1bwyA16 ASP 71 HB2 0.04 0.01 0.09 -0.04 2.71 2.81 1bwyA16 ASP 71 HB3 0.09 -0.03 0.15 -0.04 2.70 2.88 1bwyA16 GLU 72 H -0.13 0.91 0.36 -0.55 8.60 9.19 1bwyA16 GLU 72 HA 0.06 0.08 0.83 -0.75 4.29 4.52 1bwyA16 GLU 72 HB2 -0.42 -0.00 -0.04 -0.04 2.09 1.59 1bwyA16 GLU 72 HB3 -0.17 0.09 0.10 -0.04 1.99 1.96 1bwyA16 GLU 72 HG2 0.08 -0.07 -0.11 -0.04 2.34 2.20 1bwyA16 GLU 72 HG3 0.13 0.00 -0.02 -0.04 2.34 2.41 1bwyA16 THR 73 H 0.09 0.20 0.03 -0.55 8.28 8.06 1bwyA16 THR 73 HA 0.05 0.21 0.52 -0.75 4.39 4.41 1bwyA16 THR 73 HB 0.06 -0.00 0.15 -0.04 4.32 4.49 1bwyA16 THR 73 HG23 0.04 0.00 -0.04 -0.04 1.22 1.18 1bwyA16 THR 74 H 0.08 0.31 -0.22 -0.55 8.28 7.90 1bwyA16 THR 74 HA 0.08 0.08 0.36 -0.75 4.39 4.15 1bwyA16 THR 74 HB 0.10 -0.22 0.00 -0.04 4.32 4.17 1bwyA16 THR 74 HG23 0.11 -0.01 0.02 -0.04 1.22 1.30 1bwyA16 ALA 75 H 0.07 0.12 0.20 -0.55 8.40 8.24 1bwyA16 ALA 75 HA 0.04 0.13 0.35 -0.75 4.34 4.11 1bwyA16 ALA 75 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 1bwyA16 ASP 76 H 0.11 -0.08 -0.20 -0.55 8.40 7.69 1bwyA16 ASP 76 HA 0.14 0.22 0.65 -0.75 4.63 4.89 1bwyA16 ASP 76 HB2 0.08 0.03 -0.07 -0.04 2.71 2.71 1bwyA16 ASP 76 HB3 0.39 0.03 -0.01 -0.04 2.70 3.07 1bwyA16 ASP 77 H 0.08 -0.07 -0.08 -0.55 8.40 7.78 1bwyA16 ASP 77 HA -0.09 0.05 0.28 -0.75 4.63 4.13 1bwyA16 ASP 77 HB2 0.14 0.04 -0.03 -0.04 2.71 2.82 1bwyA16 ASP 77 HB3 0.32 0.02 -0.01 -0.04 2.70 3.00 1bwyA16 ARG 78 H 0.03 0.23 -0.60 -0.55 8.46 7.58 1bwyA16 ARG 78 HA 0.01 0.12 0.11 -0.75 4.34 3.82 1bwyA16 ARG 78 HB2 -0.07 0.14 0.16 -0.04 1.90 2.09 1bwyA16 ARG 78 HB3 -0.03 -0.15 0.13 -0.04 1.80 1.71 1bwyA16 ARG 78 HG2 -0.07 -0.06 -0.04 -0.04 1.67 1.46 1bwyA16 ARG 78 HG3 -0.07 0.12 -0.28 -0.04 1.67 1.40 1bwyA16 ARG 78 HD2 -0.35 0.07 -0.31 -0.04 3.22 2.59 1bwyA16 ARG 78 HD3 -0.27 -0.08 -0.08 -0.04 3.22 2.76 1bwyA16 LYS 79 H 0.02 0.13 0.05 -0.55 8.42 8.07 1bwyA16 LYS 79 HA 0.05 0.05 0.63 -0.75 4.32 4.29 1bwyA16 LYS 79 HB2 0.03 -0.02 0.09 -0.04 1.87 1.93 1bwyA16 LYS 79 HB3 0.03 0.01 0.20 -0.04 1.79 1.99 1bwyA16 LYS 79 HG2 0.03 0.04 -0.16 -0.04 1.46 1.33 1bwyA16 LYS 79 HG3 0.03 -0.04 -0.06 -0.04 1.46 1.35 1bwyA16 LYS 79 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 1bwyA16 LYS 79 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 1bwyA16 LYS 79 HE2 0.02 0.00 0.03 -0.04 2.99 3.01 1bwyA16 LYS 79 HE3 0.02 0.02 -0.02 -0.04 2.99 2.98 1bwyA16 VAL 80 H 0.07 0.69 0.32 -0.55 8.24 8.76 1bwyA16 VAL 80 HA 0.15 0.15 0.75 -0.75 4.13 4.43 1bwyA16 VAL 80 HB 0.42 0.14 -0.24 -0.04 2.12 2.40 1bwyA16 VAL 80 HG13 0.13 0.00 -0.07 -0.04 0.97 0.99 1bwyA16 VAL 80 HG23 0.04 -0.01 -0.50 -0.04 0.95 0.43 1bwyA16 LYS 81 H -0.06 0.66 0.27 -0.55 8.42 8.74 1bwyA16 LYS 81 HA -0.17 0.15 1.06 -0.75 4.32 4.61 1bwyA16 LYS 81 HB2 -0.07 -0.01 0.16 -0.04 1.87 1.91 1bwyA16 LYS 81 HB3 -0.14 0.02 0.26 -0.04 1.79 1.89 1bwyA16 LYS 81 HG2 -0.10 -0.07 -0.03 -0.04 1.46 1.22 1bwyA16 LYS 81 HG3 -0.16 0.16 -0.06 -0.04 1.46 1.36 1bwyA16 LYS 81 HD2 -0.06 -0.09 -0.16 -0.04 1.69 1.34 1bwyA16 LYS 81 HD3 -0.08 -0.02 -0.13 -0.04 1.68 1.41 1bwyA16 LYS 81 HE2 -0.01 -0.04 -0.08 -0.04 2.99 2.81 1bwyA16 LYS 81 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.91 1bwyA16 SER 82 H -0.48 0.55 0.35 -0.55 8.46 8.33 1bwyA16 SER 82 HA -0.46 0.15 0.83 -0.75 4.49 4.26 1bwyA16 SER 82 HB2 -0.52 -0.00 -0.05 -0.04 3.95 3.33 1bwyA16 SER 82 HB3 -0.45 -0.03 0.04 -0.04 3.93 3.45 1bwyA16 ILE 83 H -0.43 0.76 0.31 -0.55 8.25 8.34 1bwyA16 ILE 83 HA -0.09 0.22 0.57 -0.75 4.18 4.12 1bwyA16 ILE 83 HB -0.12 0.05 0.14 -0.04 1.89 1.92 1bwyA16 ILE 83 HG12 -0.06 -0.03 -0.18 -0.04 1.49 1.18 1bwyA16 ILE 83 HG13 -0.03 0.06 -0.09 -0.04 1.21 1.11 1bwyA16 ILE 83 HG23 -0.16 -0.02 -0.00 -0.04 0.93 0.71 1bwyA16 ILE 83 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.72 1bwyA16 VAL 84 H 0.01 0.71 0.40 -0.55 8.24 8.81 1bwyA16 VAL 84 HA -0.08 0.22 1.13 -0.75 4.13 4.65 1bwyA16 VAL 84 HB -0.16 -0.02 0.01 -0.04 2.12 1.92 1bwyA16 VAL 84 HG13 0.15 0.01 -0.02 -0.04 0.97 1.07 1bwyA16 VAL 84 HG23 -0.05 0.03 -0.16 -0.04 0.95 0.73 1bwyA16 THR 85 H 0.01 0.84 0.48 -0.55 8.28 9.06 1bwyA16 THR 85 HA 0.07 -0.00 0.53 -0.75 4.39 4.23 1bwyA16 THR 85 HB 0.02 0.07 -0.14 -0.04 4.32 4.23 1bwyA16 THR 85 HG23 0.00 0.00 -0.15 -0.04 1.22 1.03 1bwyA16 LEU 86 H 0.05 0.27 0.06 -0.55 8.37 8.21 1bwyA16 LEU 86 HA 0.07 0.20 0.99 -0.75 4.35 4.86 1bwyA16 LEU 86 HB2 0.13 -0.04 -0.15 -0.04 1.64 1.54 1bwyA16 LEU 86 HB3 0.08 0.03 0.05 -0.04 1.64 1.77 1bwyA16 LEU 86 HG 0.17 -0.02 -0.38 -0.04 1.64 1.36 1bwyA16 LEU 86 HD13 0.19 0.01 -0.13 -0.04 0.93 0.96 1bwyA16 LEU 86 HD23 0.08 0.01 -0.51 -0.04 0.89 0.42 1bwyA16 ASP 87 H 0.04 0.66 0.28 -0.55 8.40 8.83 1bwyA16 ASP 87 HA 0.02 0.14 0.85 -0.75 4.63 4.89 1bwyA16 ASP 87 HB2 0.01 0.03 0.09 -0.04 2.71 2.79 1bwyA16 ASP 87 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 1bwyA16 GLY 88 H 0.02 0.20 0.11 -0.55 8.43 8.22 1bwyA16 GLY 88 HA2 0.02 0.06 0.39 -0.51 4.01 3.96 1bwyA16 GLY 88 HA3 0.02 0.03 0.28 -0.51 4.01 3.82 1bwyA16 GLY 89 H 0.03 0.38 0.55 -0.55 8.43 8.84 1bwyA16 GLY 89 HA2 0.04 0.12 0.41 -0.51 4.01 4.07 1bwyA16 GLY 89 HA3 0.03 -0.00 0.37 -0.51 4.01 3.90 1bwyA16 LYS 90 H 0.06 0.62 0.22 -0.55 8.42 8.75 1bwyA16 LYS 90 HA 0.09 0.24 1.00 -0.75 4.32 4.89 1bwyA16 LYS 90 HB2 0.03 -0.05 0.11 -0.04 1.87 1.91 1bwyA16 LYS 90 HB3 0.02 0.03 -0.03 -0.04 1.79 1.77 1bwyA16 LYS 90 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.32 1bwyA16 LYS 90 HG3 0.04 0.13 -0.31 -0.04 1.46 1.28 1bwyA16 LYS 90 HD2 0.03 0.04 0.06 -0.04 1.69 1.77 1bwyA16 LYS 90 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.60 1bwyA16 LYS 90 HE2 0.03 0.01 -0.16 -0.04 2.99 2.83 1bwyA16 LYS 90 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.89 1bwyA16 LEU 91 H 0.07 0.76 0.36 -0.55 8.37 9.02 1bwyA16 LEU 91 HA 0.08 0.11 0.80 -0.75 4.35 4.58 1bwyA16 LEU 91 HB2 -0.04 0.01 0.09 -0.04 1.64 1.66 1bwyA16 LEU 91 HB3 -0.14 -0.06 0.20 -0.04 1.64 1.60 1bwyA16 LEU 91 HG -0.24 -0.03 -0.08 -0.04 1.64 1.25 1bwyA16 LEU 91 HD13 -0.06 0.02 -0.30 -0.04 0.93 0.55 1bwyA16 LEU 91 HD23 0.19 0.04 -0.07 -0.04 0.89 1.00 1bwyA16 VAL 92 H 0.02 0.63 0.40 -0.55 8.24 8.75 1bwyA16 VAL 92 HA -0.02 0.14 0.90 -0.75 4.13 4.40 1bwyA16 VAL 92 HB -0.01 -0.09 0.07 -0.04 2.12 2.05 1bwyA16 VAL 92 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.85 1bwyA16 VAL 92 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 1bwyA16 HIS 93 H -0.00 0.77 0.35 -0.55 8.41 8.98 1bwyA16 HIS 93 HA -0.17 0.15 0.99 -0.75 4.63 4.85 1bwyA16 HIS 93 HB2 -0.37 -0.01 -0.16 -0.04 3.26 2.68 1bwyA16 HIS 93 HB3 -0.21 0.01 0.06 -0.04 3.20 3.01 1bwyA16 HIS 93 HD2 -0.70 -0.04 -0.12 -0.04 6.97 6.06 1bwyA16 HIS 93 HE1 -0.11 -0.04 -0.19 -0.04 7.75 7.37 1bwyA16 VAL 94 H -0.27 0.71 0.40 -0.55 8.24 8.54 1bwyA16 VAL 94 HA -0.20 0.07 0.96 -0.75 4.13 4.22 1bwyA16 VAL 94 HB -0.20 0.05 0.18 -0.04 2.12 2.11 1bwyA16 VAL 94 HG13 -0.22 0.02 -0.02 -0.04 0.97 0.71 1bwyA16 VAL 94 HG23 -0.11 -0.02 -0.01 -0.04 0.95 0.77 1bwyA16 GLN 95 H -0.35 0.74 0.26 -0.55 8.47 8.58 1bwyA16 GLN 95 HA -0.39 0.17 0.86 -0.75 4.36 4.25 1bwyA16 GLN 95 HB2 -0.14 0.04 -0.34 -0.04 2.15 1.66 1bwyA16 GLN 95 HB3 -0.22 -0.04 -0.07 -0.04 2.02 1.65 1bwyA16 GLN 95 HG2 -0.21 -0.04 -0.14 -0.04 2.40 1.98 1bwyA16 GLN 95 HG3 -0.04 0.04 -0.15 -0.04 2.39 2.19 1bwyA16 GLN 95 HE21 0.20 0.02 -0.12 -0.04 6.97 7.03 1bwyA16 GLN 95 HE22 0.20 -0.07 -0.10 -0.04 7.69 7.67 1bwyA16 LYS 96 H -0.35 0.86 0.25 -0.55 8.42 8.62 1bwyA16 LYS 96 HA -0.71 -0.00 0.76 -0.75 4.32 3.61 1bwyA16 LYS 96 HB2 -0.32 -0.06 -0.09 -0.04 1.87 1.37 1bwyA16 LYS 96 HB3 -0.26 0.14 0.15 -0.04 1.79 1.78 1bwyA16 LYS 96 HG2 -0.24 0.01 -0.22 -0.04 1.46 0.97 1bwyA16 LYS 96 HG3 -0.19 -0.03 -0.09 -0.04 1.46 1.11 1bwyA16 LYS 96 HD2 -0.14 -0.01 -0.03 -0.04 1.69 1.47 1bwyA16 LYS 96 HD3 -0.13 0.03 -0.13 -0.04 1.68 1.41 1bwyA16 LYS 96 HE2 -0.08 0.05 -0.13 -0.04 2.99 2.79 1bwyA16 LYS 96 HE3 -0.09 -0.03 -0.08 -0.04 2.99 2.75 1bwyA16 TRP 97 H -1.12 0.27 0.31 -0.55 7.97 6.89 1bwyA16 TRP 97 HA -0.06 0.09 0.92 -0.75 4.62 4.81 1bwyA16 TRP 97 HB2 -0.04 0.03 0.05 -0.04 3.23 3.23 1bwyA16 TRP 97 HB3 -0.05 0.06 0.01 -0.04 3.23 3.21 1bwyA16 TRP 97 HD1 -0.03 -0.25 0.19 -0.04 7.22 7.09 1bwyA16 TRP 97 HE1 -0.01 -0.09 -0.06 -0.04 10.20 10.00 1bwyA16 TRP 97 HE3 -0.07 0.06 -0.09 -0.04 7.59 7.45 1bwyA16 TRP 97 HZ2 -0.12 -0.04 -0.13 -0.04 7.44 7.11 1bwyA16 TRP 97 HZ3 -0.09 -0.08 -0.05 -0.04 7.13 6.87 1bwyA16 TRP 97 HH2 -0.25 -0.05 -0.05 -0.04 7.19 6.81 1bwyA16 ASN 98 H 0.11 0.15 0.14 -0.55 8.53 8.39 1bwyA16 ASN 98 HA 0.04 0.14 0.60 -0.75 4.76 4.79 1bwyA16 ASN 98 HB2 0.08 0.01 0.06 -0.04 2.88 2.99 1bwyA16 ASN 98 HB3 0.10 0.21 -0.05 -0.04 2.79 3.02 1bwyA16 ASN 98 HD21 0.08 0.06 0.05 -0.04 7.03 7.18 1bwyA16 ASN 98 HD22 0.08 0.08 0.06 -0.04 7.74 7.91 1bwyA16 GLY 99 H 0.22 0.16 0.19 -0.55 8.43 8.45 1bwyA16 GLY 99 HA2 0.06 0.10 0.39 -0.51 4.01 4.04 1bwyA16 GLY 99 HA3 0.11 0.04 0.35 -0.51 4.01 3.99 1bwyA16 GLN 100 H 0.15 0.10 -0.07 -0.55 8.47 8.11 1bwyA16 GLN 100 HA -0.01 0.13 0.40 -0.75 4.36 4.12 1bwyA16 GLN 100 HB2 0.33 0.04 0.04 -0.04 2.15 2.52 1bwyA16 GLN 100 HB3 0.14 0.07 0.18 -0.04 2.02 2.37 1bwyA16 GLN 100 HG2 0.20 0.03 -0.08 -0.04 2.40 2.50 1bwyA16 GLN 100 HG3 0.16 0.05 -0.49 -0.04 2.39 2.06 1bwyA16 GLN 100 HE21 0.24 -0.08 -0.02 -0.04 6.97 7.06 1bwyA16 GLN 100 HE22 0.39 0.08 0.03 -0.04 7.69 8.15 1bwyA16 GLU 101 H -0.18 0.21 0.20 -0.55 8.60 8.28 1bwyA16 GLU 101 HA -1.15 0.11 1.04 -0.75 4.29 3.54 1bwyA16 GLU 101 HB2 -0.32 -0.01 0.00 -0.04 2.09 1.73 1bwyA16 GLU 101 HB3 -0.47 0.07 -0.08 -0.04 1.99 1.48 1bwyA16 GLU 101 HG2 -0.24 0.05 -0.10 -0.04 2.34 2.01 1bwyA16 GLU 101 HG3 -0.33 -0.00 -0.38 -0.04 2.34 1.58 1bwyA16 THR 102 H -1.11 0.74 0.41 -0.55 8.28 7.77 1bwyA16 THR 102 HA -0.72 0.13 0.91 -0.75 4.39 3.97 1bwyA16 THR 102 HB -0.31 -0.03 0.06 -0.04 4.32 4.01 1bwyA16 THR 102 HG23 -0.14 0.02 -0.07 -0.04 1.22 0.99 1bwyA16 SER 103 H -0.04 0.39 0.26 -0.55 8.46 8.53 1bwyA16 SER 103 HA -0.09 0.15 0.80 -0.75 4.49 4.60 1bwyA16 SER 103 HB2 -0.06 0.00 0.03 -0.04 3.95 3.88 1bwyA16 SER 103 HB3 -0.13 0.02 -0.07 -0.04 3.93 3.71 1bwyA16 LEU 104 H 0.00 0.60 0.33 -0.55 8.37 8.76 1bwyA16 LEU 104 HA -0.02 0.21 0.68 -0.75 4.35 4.46 1bwyA16 LEU 104 HB2 -0.06 0.06 0.11 -0.04 1.64 1.70 1bwyA16 LEU 104 HB3 0.00 -0.00 0.07 -0.04 1.64 1.66 1bwyA16 LEU 104 HG 0.06 0.16 0.09 -0.04 1.64 1.90 1bwyA16 LEU 104 HD13 -0.17 -0.02 -0.28 -0.04 0.93 0.42 1bwyA16 LEU 104 HD23 -0.10 -0.02 -0.15 -0.04 0.89 0.57 1bwyA16 VAL 105 H -0.05 0.41 0.37 -0.55 8.24 8.42 1bwyA16 VAL 105 HA -0.03 0.28 0.99 -0.75 4.13 4.62 1bwyA16 VAL 105 HB -0.02 -0.03 0.01 -0.04 2.12 2.04 1bwyA16 VAL 105 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.85 1bwyA16 VAL 105 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 1bwyA16 ARG 106 H -0.04 0.70 0.34 -0.55 8.46 8.90 1bwyA16 ARG 106 HA -0.06 0.28 1.03 -0.75 4.34 4.84 1bwyA16 ARG 106 HB2 -0.19 -0.06 -0.03 -0.04 1.90 1.57 1bwyA16 ARG 106 HB3 -0.13 0.05 -0.01 -0.04 1.80 1.67 1bwyA16 ARG 106 HG2 -0.11 -0.01 -0.36 -0.04 1.67 1.15 1bwyA16 ARG 106 HG3 -0.13 0.11 -0.09 -0.04 1.67 1.53 1bwyA16 ARG 106 HD2 -0.27 -0.02 -0.12 -0.04 3.22 2.77 1bwyA16 ARG 106 HD3 -0.13 0.02 -0.15 -0.04 3.22 2.92 1bwyA16 GLU 107 H -0.02 0.82 0.30 -0.55 8.60 9.15 1bwyA16 GLU 107 HA 0.11 0.11 0.79 -0.75 4.29 4.55 1bwyA16 GLU 107 HB2 0.03 -0.01 -0.11 -0.04 2.09 1.96 1bwyA16 GLU 107 HB3 0.02 -0.04 0.03 -0.04 1.99 1.96 1bwyA16 GLU 107 HG2 0.04 -0.07 -0.37 -0.04 2.34 1.90 1bwyA16 GLU 107 HG3 0.05 0.24 0.03 -0.04 2.34 2.63 1bwyA16 MET 108 H 0.12 0.27 0.15 -0.55 8.47 8.46 1bwyA16 MET 108 HA 0.07 0.37 1.04 -0.75 4.52 5.25 1bwyA16 MET 108 HB2 0.07 -0.07 -0.08 -0.04 2.15 2.03 1bwyA16 MET 108 HB3 0.12 -0.00 -0.01 -0.04 2.03 2.10 1bwyA16 MET 108 HG2 0.16 0.19 -0.38 -0.04 2.63 2.56 1bwyA16 MET 108 HG3 0.34 -0.09 -0.53 -0.04 2.56 2.23 1bwyA16 MET 108 HE3 0.08 -0.03 -0.33 -0.04 2.10 1.78 1bwyA16 VAL 109 H 0.07 0.49 0.22 -0.55 8.24 8.47 1bwyA16 VAL 109 HA 0.05 0.20 0.30 -0.75 4.13 3.92 1bwyA16 VAL 109 HB 0.03 -0.07 0.17 -0.04 2.12 2.21 1bwyA16 VAL 109 HG13 0.03 0.03 -0.03 -0.04 0.97 0.96 1bwyA16 VAL 109 HG23 0.03 -0.00 -0.04 -0.04 0.95 0.89 1bwyA16 ASP 110 H 0.04 0.14 0.11 -0.55 8.40 8.14 1bwyA16 ASP 110 HA 0.04 0.06 0.37 -0.75 4.63 4.35 1bwyA16 ASP 110 HB2 0.04 0.02 0.06 -0.04 2.71 2.78 1bwyA16 ASP 110 HB3 0.05 0.11 0.01 -0.04 2.70 2.84 1bwyA16 GLY 111 H 0.08 0.08 0.26 -0.55 8.43 8.31 1bwyA16 GLY 111 HA2 0.13 0.18 0.66 -0.51 4.01 4.47 1bwyA16 GLY 111 HA3 0.08 -0.00 0.34 -0.51 4.01 3.92 1bwyA16 LYS 112 H 0.13 0.49 0.22 -0.55 8.42 8.71 1bwyA16 LYS 112 HA 0.26 0.19 1.04 -0.75 4.32 5.06 1bwyA16 LYS 112 HB2 0.08 -0.05 0.17 -0.04 1.87 2.03 1bwyA16 LYS 112 HB3 0.10 0.04 0.01 -0.04 1.79 1.90 1bwyA16 LYS 112 HG2 0.13 0.12 -0.04 -0.04 1.46 1.62 1bwyA16 LYS 112 HG3 0.09 -0.13 -0.16 -0.04 1.46 1.22 1bwyA16 LYS 112 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.65 1bwyA16 LYS 112 HD3 0.07 0.00 -0.04 -0.04 1.68 1.67 1bwyA16 LYS 112 HE2 0.08 0.04 -0.05 -0.04 2.99 3.01 1bwyA16 LYS 112 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.96 1bwyA16 LEU 113 H 0.23 0.63 0.15 -0.55 8.37 8.83 1bwyA16 LEU 113 HA -0.03 0.20 0.81 -0.75 4.35 4.57 1bwyA16 LEU 113 HB2 -0.87 0.02 -0.08 -0.04 1.64 0.66 1bwyA16 LEU 113 HB3 -0.56 -0.08 0.06 -0.04 1.64 1.02 1bwyA16 LEU 113 HG -0.22 -0.02 -0.25 -0.04 1.64 1.10 1bwyA16 LEU 113 HD13 -1.27 0.00 -0.14 -0.04 0.93 -0.52 1bwyA16 LEU 113 HD23 -0.18 0.03 -0.28 -0.04 0.89 0.43 1bwyA16 ILE 114 H 0.01 0.65 0.36 -0.55 8.25 8.71 1bwyA16 ILE 114 HA -0.02 0.04 0.77 -0.75 4.18 4.21 1bwyA16 ILE 114 HB -0.00 0.01 0.17 -0.04 1.89 2.03 1bwyA16 ILE 114 HG12 0.02 -0.03 0.01 -0.04 1.49 1.45 1bwyA16 ILE 114 HG13 0.03 0.14 0.04 -0.04 1.21 1.38 1bwyA16 ILE 114 HG23 -0.03 -0.01 0.00 -0.04 0.93 0.86 1bwyA16 ILE 114 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 1bwyA16 LEU 115 H -0.09 0.71 0.45 -0.55 8.37 8.90 1bwyA16 LEU 115 HA -0.07 0.17 0.71 -0.75 4.35 4.40 1bwyA16 LEU 115 HB2 -0.09 0.08 0.06 -0.04 1.64 1.64 1bwyA16 LEU 115 HB3 -0.08 -0.01 -0.02 -0.04 1.64 1.49 1bwyA16 LEU 115 HG -0.19 -0.04 -0.17 -0.04 1.64 1.20 1bwyA16 LEU 115 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1bwyA16 LEU 115 HD23 -0.22 0.03 -0.20 -0.04 0.89 0.46 1bwyA16 THR 116 H -0.07 0.54 0.36 -0.55 8.28 8.57 1bwyA16 THR 116 HA -0.11 0.09 0.93 -0.75 4.39 4.55 1bwyA16 THR 116 HB -0.05 -0.05 0.24 -0.04 4.32 4.42 1bwyA16 THR 116 HG23 -0.05 0.00 0.01 -0.04 1.22 1.14 1bwyA16 LEU 117 H -0.18 0.64 0.19 -0.55 8.37 8.47 1bwyA16 LEU 117 HA -0.10 0.17 0.83 -0.75 4.35 4.49 1bwyA16 LEU 117 HB2 -0.43 -0.03 -0.11 -0.04 1.64 1.03 1bwyA16 LEU 117 HB3 -0.79 0.01 0.08 -0.04 1.64 0.89 1bwyA16 LEU 117 HG -0.42 -0.01 -0.16 -0.04 1.64 1.00 1bwyA16 LEU 117 HD13 -0.06 0.01 -0.10 -0.04 0.93 0.73 1bwyA16 LEU 117 HD23 -0.19 0.05 -0.47 -0.04 0.89 0.24 1bwyA16 THR 118 H 0.03 0.38 0.16 -0.55 8.28 8.31 1bwyA16 THR 118 HA 0.08 0.23 1.06 -0.75 4.39 5.01 1bwyA16 THR 118 HB 0.00 0.01 0.05 -0.04 4.32 4.34 1bwyA16 THR 118 HG23 0.04 -0.00 -0.11 -0.04 1.22 1.10 1bwyA16 HIS 119 H 0.27 0.53 0.15 -0.55 8.41 8.82 1bwyA16 HIS 119 HA 0.05 0.10 0.47 -0.75 4.63 4.49 1bwyA16 HIS 119 HB2 0.08 0.07 0.16 -0.04 3.26 3.54 1bwyA16 HIS 119 HB3 0.14 0.04 -0.02 -0.04 3.20 3.32 1bwyA16 HIS 119 HD2 -0.01 -0.01 0.24 -0.04 6.97 7.14 1bwyA16 HIS 119 HE1 0.24 0.02 -0.16 -0.04 7.75 7.81 1bwyA16 GLY 120 H -0.05 0.22 0.12 -0.55 8.43 8.18 1bwyA16 GLY 120 HA2 -0.05 0.05 0.27 -0.51 4.01 3.78 1bwyA16 GLY 120 HA3 -0.17 0.08 0.31 -0.51 4.01 3.72 1bwyA16 THR 121 H -0.59 0.00 -0.43 -0.55 8.28 6.71 1bwyA16 THR 121 HA -0.09 0.07 0.36 -0.75 4.39 3.97 1bwyA16 THR 121 HB -0.20 -0.04 -0.01 -0.04 4.32 4.02 1bwyA16 THR 121 HG23 0.09 -0.01 -0.10 -0.04 1.22 1.16 1bwyA16 ALA 122 H 0.10 0.46 -0.24 -0.55 8.40 8.18 1bwyA16 ALA 122 HA 0.05 -0.00 0.41 -0.75 4.34 4.05 1bwyA16 ALA 122 HB3 0.14 0.03 -0.08 -0.04 1.41 1.46 1bwyA16 VAL 123 H 0.03 0.10 0.13 -0.55 8.24 7.95 1bwyA16 VAL 123 HA 0.02 -0.05 0.66 -0.75 4.13 4.00 1bwyA16 VAL 123 HB -0.01 -0.01 0.11 -0.04 2.12 2.17 1bwyA16 VAL 123 HG13 -0.02 -0.00 -0.06 -0.04 0.97 0.84 1bwyA16 VAL 123 HG23 0.01 0.01 0.02 -0.04 0.95 0.94 1bwyA16 CYS 124 H -0.11 0.14 0.15 -0.55 8.50 8.13 1bwyA16 CYS 124 HA -0.14 0.03 0.45 -0.75 4.58 4.16 1bwyA16 CYS 124 HB2 -0.56 -0.05 0.12 -0.04 2.97 2.44 1bwyA16 CYS 124 HB3 -0.30 0.09 0.24 -0.04 2.97 2.96 1bwyA16 THR 125 H -0.16 0.41 0.33 -0.55 8.28 8.31 1bwyA16 THR 125 HA -0.16 0.11 0.99 -0.75 4.39 4.58 1bwyA16 THR 125 HB -0.08 0.05 0.07 -0.04 4.32 4.32 1bwyA16 THR 125 HG23 -0.07 -0.01 -0.17 -0.04 1.22 0.93 1bwyA16 ARG 126 H -0.14 0.63 0.44 -0.55 8.46 8.84 1bwyA16 ARG 126 HA -0.11 -0.01 0.21 -0.75 4.34 3.68 1bwyA16 ARG 126 HB2 -0.25 0.11 0.24 -0.04 1.90 1.96 1bwyA16 ARG 126 HB3 -0.23 0.04 0.39 -0.04 1.80 1.96 1bwyA16 ARG 126 HG2 -0.28 -0.02 -0.23 -0.04 1.67 1.10 1bwyA16 ARG 126 HG3 -0.34 -0.02 -0.17 -0.04 1.67 1.09 1bwyA16 ARG 126 HD2 -0.37 -0.03 -0.18 -0.04 3.22 2.61 1bwyA16 ARG 126 HD3 -0.42 0.02 -0.12 -0.04 3.22 2.67 1bwyA16 THR 127 H -0.10 0.68 0.35 -0.55 8.28 8.66 1bwyA16 THR 127 HA -0.07 0.16 0.68 -0.75 4.39 4.39 1bwyA16 THR 127 HB -0.01 -0.02 0.01 -0.04 4.32 4.26 1bwyA16 THR 127 HG23 0.03 -0.02 -0.00 -0.04 1.22 1.19 1bwyA16 TYR 128 H 0.08 0.75 0.28 -0.55 8.29 8.86 1bwyA16 TYR 128 HA 0.15 0.21 0.88 -0.75 4.56 5.04 1bwyA16 TYR 128 HB2 -0.13 0.10 0.13 -0.04 3.06 3.12 1bwyA16 TYR 128 HB3 0.35 -0.01 -0.05 -0.04 2.98 3.23 1bwyA16 TYR 128 HD2 -0.02 0.03 -0.35 -0.04 7.15 6.77 1bwyA16 TYR 128 HE2 0.01 0.00 -0.22 -0.04 6.85 6.60 1bwyA16 GLU 129 H 0.45 0.73 0.40 -0.55 8.60 9.63 1bwyA16 GLU 129 HA 0.50 0.10 0.67 -0.75 4.29 4.80 1bwyA16 GLU 129 HB2 0.14 0.08 0.14 -0.04 2.09 2.42 1bwyA16 GLU 129 HB3 0.18 -0.02 0.08 -0.04 1.99 2.20 1bwyA16 GLU 129 HG2 0.17 -0.00 -0.01 -0.04 2.34 2.46 1bwyA16 GLU 129 HG3 0.13 0.00 -0.01 -0.04 2.34 2.42 1bwyA16 LYS 130 H 0.04 0.29 0.19 -0.55 8.42 8.38 1bwyA16 LYS 130 HA -0.84 0.08 0.59 -0.75 4.32 3.39 1bwyA16 LYS 130 HB2 -1.15 -0.02 0.08 -0.04 1.87 0.74 1bwyA16 LYS 130 HB3 -0.42 -0.01 0.15 -0.04 1.79 1.47 1bwyA16 LYS 130 HG2 -0.66 0.02 -0.04 -0.04 1.46 0.74 1bwyA16 LYS 130 HG3 -1.97 -0.01 -0.09 -0.04 1.46 -0.65 1bwyA16 LYS 130 HD2 -0.68 0.00 -0.06 -0.04 1.69 0.91 1bwyA16 LYS 130 HD3 -0.35 -0.09 -0.02 -0.04 1.68 1.18 1bwyA16 LYS 130 HE2 -0.31 -0.10 0.06 -0.04 2.99 2.59 1bwyA16 LYS 130 HE3 -0.48 -0.02 -0.22 -0.04 2.99 2.23 1bwyA16 GLN 131 H -0.26 0.52 0.52 -0.55 8.47 8.71 1bwyA16 GLN 131 HA -0.08 0.12 0.73 -0.75 4.36 4.38 1bwyA16 GLN 131 HB2 -0.03 -0.03 0.08 -0.04 2.15 2.13 1bwyA16 GLN 131 HB3 -0.01 -0.00 0.03 -0.04 2.02 2.00 1bwyA16 GLN 131 HG2 -0.07 0.07 -0.19 -0.04 2.40 2.16 1bwyA16 GLN 131 HG3 -0.06 -0.03 -0.21 -0.04 2.39 2.05 1bwyA16 GLN 131 HE21 0.03 0.02 -0.32 -0.04 6.97 6.66 1bwyA16 GLN 131 HE22 0.04 -0.00 -0.08 -0.04 7.69 7.61 1bwyA16 ALA 132 H -0.26 0.48 0.13 -0.55 8.40 8.20 1bwyA16 ALA 132 HA -0.12 0.18 0.25 -0.75 4.34 3.89 1bwyA16 ALA 132 HB3 -0.08 0.03 0.02 -0.04 1.41 1.34