============================================================================= 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 7.376 -8.228 -4.918 -99.200 -91.000 TRP 8 1.040 11.099 -1.402 -3.447 -99.200 -91.000 TRP6 8 1.020 12.627 -2.523 -4.913 -99.200 -91.000 PHE 16 1.000 -0.357 8.979 -8.170 -99.200 -91.000 TYR 19 0.840 -6.762 2.721 -11.056 -99.200 -91.000 PHE 27 1.000 -13.825 11.431 -4.127 -99.200 -91.000 PHE 57 1.000 1.845 17.621 6.080 -99.200 -91.000 PHE 64 1.000 2.307 -7.152 0.375 -99.200 -91.000 PHE 70 1.000 -4.379 -8.491 3.550 -99.200 -91.000 HIS 93 0.900 -3.406 -5.254 -3.179 -99.200 -91.000 TRP 97 1.040 -14.533 -1.385 -4.192 -99.200 -91.000 TRP6 97 1.020 -12.275 -1.250 -4.979 -99.200 -91.000 HIS 119 0.900 -12.757 -2.282 -12.375 -99.200 -91.000 TYR 128 0.840 6.055 2.801 -6.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bwyA14 VAL 1 HA 0.31 -0.05 0.19 -0.75 4.13 3.82 1bwyA14 VAL 1 HB 0.08 0.06 0.03 -0.04 2.12 2.24 1bwyA14 VAL 1 HG13 0.04 0.02 0.02 -0.04 0.97 1.01 1bwyA14 VAL 1 HG23 0.05 0.01 -0.04 -0.04 0.95 0.93 1bwyA14 ASP 2 H 0.03 0.24 0.05 -0.55 8.40 8.16 1bwyA14 ASP 2 HA 0.01 0.06 0.36 -0.75 4.63 4.31 1bwyA14 ASP 2 HB2 -0.01 0.03 0.20 -0.04 2.71 2.89 1bwyA14 ASP 2 HB3 0.00 0.03 0.16 -0.04 2.70 2.85 1bwyA14 ALA 3 H -0.08 0.41 0.29 -0.55 8.40 8.47 1bwyA14 ALA 3 HA -0.18 0.11 0.54 -0.75 4.34 4.05 1bwyA14 ALA 3 HB3 -0.71 0.00 -0.21 -0.04 1.41 0.46 1bwyA14 PHE 4 H -0.35 0.33 0.04 -0.55 8.34 7.82 1bwyA14 PHE 4 HA -0.13 0.13 0.59 -0.75 4.62 4.45 1bwyA14 PHE 4 HB2 0.04 0.04 0.06 -0.04 3.15 3.25 1bwyA14 PHE 4 HB3 0.06 -0.03 -0.06 -0.04 3.06 3.00 1bwyA14 PHE 4 HD2 -0.10 0.08 -0.12 -0.04 7.28 7.10 1bwyA14 PHE 4 HE2 -0.07 -0.01 -0.25 -0.04 7.38 7.02 1bwyA14 PHE 4 HZ -0.04 -0.03 -0.07 -0.04 7.32 7.14 1bwyA14 VAL 5 H 0.18 0.36 0.20 -0.55 8.24 8.43 1bwyA14 VAL 5 HA 0.18 0.01 0.42 -0.75 4.13 4.00 1bwyA14 VAL 5 HB 0.11 -0.03 0.15 -0.04 2.12 2.31 1bwyA14 VAL 5 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.90 1bwyA14 VAL 5 HG23 0.08 -0.02 0.02 -0.04 0.95 0.99 1bwyA14 GLY 6 H 0.20 0.72 0.53 -0.55 8.43 9.34 1bwyA14 GLY 6 HA2 -0.20 -0.05 0.26 -0.51 4.01 3.51 1bwyA14 GLY 6 HA3 -0.65 0.15 0.65 -0.51 4.01 3.65 1bwyA14 THR 7 H -0.48 0.19 0.16 -0.55 8.28 7.60 1bwyA14 THR 7 HA -0.10 0.18 1.05 -0.75 4.39 4.77 1bwyA14 THR 7 HB -0.16 -0.07 0.15 -0.04 4.32 4.21 1bwyA14 THR 7 HG23 -0.02 0.00 -0.15 -0.04 1.22 1.01 1bwyA14 TRP 8 H 0.17 0.83 0.28 -0.55 7.97 8.71 1bwyA14 TRP 8 HA 0.08 0.14 0.67 -0.75 4.62 4.75 1bwyA14 TRP 8 HB2 -0.01 0.02 0.00 -0.04 3.23 3.20 1bwyA14 TRP 8 HB3 0.13 -0.06 -0.25 -0.04 3.23 3.01 1bwyA14 TRP 8 HD1 0.00 0.11 -0.01 -0.04 7.22 7.28 1bwyA14 TRP 8 HE1 0.05 0.54 -0.05 -0.04 10.20 10.70 1bwyA14 TRP 8 HE3 0.05 -0.08 -0.28 -0.04 7.59 7.25 1bwyA14 TRP 8 HZ2 -0.05 -0.03 -0.81 -0.04 7.44 6.51 1bwyA14 TRP 8 HZ3 -0.00 -0.06 -0.20 -0.04 7.13 6.83 1bwyA14 TRP 8 HH2 -0.06 -0.03 -0.18 -0.04 7.19 6.88 1bwyA14 LYS 9 H 0.26 0.69 0.35 -0.55 8.42 9.17 1bwyA14 LYS 9 HA 0.21 0.08 0.97 -0.75 4.32 4.82 1bwyA14 LYS 9 HB2 0.08 -0.09 0.07 -0.04 1.87 1.88 1bwyA14 LYS 9 HB3 0.09 -0.02 0.22 -0.04 1.79 2.04 1bwyA14 LYS 9 HG2 0.08 0.03 0.10 -0.04 1.46 1.63 1bwyA14 LYS 9 HG3 0.04 -0.07 0.02 -0.04 1.46 1.42 1bwyA14 LYS 9 HD2 0.03 -0.10 -0.01 -0.04 1.69 1.56 1bwyA14 LYS 9 HD3 0.05 0.06 -0.26 -0.04 1.68 1.50 1bwyA14 LYS 9 HE2 0.03 -0.11 0.00 -0.04 2.99 2.86 1bwyA14 LYS 9 HE3 0.01 -0.08 0.03 -0.04 2.99 2.91 1bwyA14 LEU 10 H 0.22 0.45 0.29 -0.55 8.37 8.80 1bwyA14 LEU 10 HA -0.35 0.00 0.48 -0.75 4.35 3.73 1bwyA14 LEU 10 HB2 -0.09 -0.08 0.01 -0.04 1.64 1.43 1bwyA14 LEU 10 HB3 -0.02 0.12 0.05 -0.04 1.64 1.75 1bwyA14 LEU 10 HG -0.46 0.06 0.05 -0.04 1.64 1.25 1bwyA14 LEU 10 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.75 1bwyA14 LEU 10 HD23 -0.06 0.00 -0.38 -0.04 0.89 0.41 1bwyA14 VAL 11 H -0.13 0.53 0.48 -0.55 8.24 8.57 1bwyA14 VAL 11 HA -0.02 0.17 0.90 -0.75 4.13 4.42 1bwyA14 VAL 11 HB 0.02 0.06 0.02 -0.04 2.12 2.18 1bwyA14 VAL 11 HG13 0.02 -0.04 0.06 -0.04 0.97 0.97 1bwyA14 VAL 11 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.87 1bwyA14 ASP 12 H -0.06 0.16 0.26 -0.55 8.40 8.22 1bwyA14 ASP 12 HA -0.02 0.21 0.78 -0.75 4.63 4.84 1bwyA14 ASP 12 HB2 -0.02 -0.03 -0.04 -0.04 2.71 2.58 1bwyA14 ASP 12 HB3 -0.01 0.02 0.09 -0.04 2.70 2.76 1bwyA14 SER 13 H -0.00 0.34 0.24 -0.55 8.46 8.49 1bwyA14 SER 13 HA -0.00 0.06 0.21 -0.75 4.49 4.01 1bwyA14 SER 13 HB2 0.08 0.12 -0.03 -0.04 3.95 4.07 1bwyA14 SER 13 HB3 0.10 -0.04 -0.18 -0.04 3.93 3.77 1bwyA14 LYS 14 H 0.01 0.66 0.25 -0.55 8.42 8.78 1bwyA14 LYS 14 HA 0.04 0.07 0.43 -0.75 4.32 4.11 1bwyA14 LYS 14 HB2 0.00 0.07 -0.07 -0.04 1.87 1.83 1bwyA14 LYS 14 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 1bwyA14 LYS 14 HG2 0.00 0.03 0.05 -0.04 1.46 1.50 1bwyA14 LYS 14 HG3 0.01 -0.11 0.14 -0.04 1.46 1.47 1bwyA14 LYS 14 HD2 0.01 -0.01 0.10 -0.04 1.69 1.75 1bwyA14 LYS 14 HD3 0.01 0.03 0.20 -0.04 1.68 1.89 1bwyA14 LYS 14 HE2 0.00 0.03 0.06 -0.04 2.99 3.04 1bwyA14 LYS 14 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 1bwyA14 ASN 15 H 0.04 0.16 0.17 -0.55 8.53 8.35 1bwyA14 ASN 15 HA 0.05 -0.05 0.38 -0.75 4.76 4.39 1bwyA14 ASN 15 HB2 -0.02 0.20 0.08 -0.04 2.88 3.10 1bwyA14 ASN 15 HB3 0.03 -0.07 0.28 -0.04 2.79 2.99 1bwyA14 ASN 15 HD21 0.03 -0.03 0.10 -0.04 7.03 7.10 1bwyA14 ASN 15 HD22 0.02 0.01 0.07 -0.04 7.74 7.80 1bwyA14 PHE 16 H 0.18 0.04 -0.20 -0.55 8.34 7.80 1bwyA14 PHE 16 HA 0.01 0.21 0.37 -0.75 4.62 4.45 1bwyA14 PHE 16 HB2 -0.01 0.01 -0.04 -0.04 3.15 3.07 1bwyA14 PHE 16 HB3 0.00 -0.08 0.02 -0.04 3.06 2.96 1bwyA14 PHE 16 HD2 -0.01 -0.02 -0.23 -0.04 7.28 6.99 1bwyA14 PHE 16 HE2 0.01 0.04 -0.06 -0.04 7.38 7.33 1bwyA14 PHE 16 HZ 0.04 0.03 -0.03 -0.04 7.32 7.32 1bwyA14 ASP 17 H 0.21 0.02 -0.07 -0.55 8.40 8.02 1bwyA14 ASP 17 HA 0.18 0.19 0.42 -0.75 4.63 4.66 1bwyA14 ASP 17 HB2 0.12 0.09 0.05 -0.04 2.71 2.93 1bwyA14 ASP 17 HB3 0.08 -0.05 0.09 -0.04 2.70 2.77 1bwyA14 ASP 18 H 0.08 0.02 -0.09 -0.55 8.40 7.85 1bwyA14 ASP 18 HA 0.04 0.10 0.31 -0.75 4.63 4.32 1bwyA14 ASP 18 HB2 0.05 -0.01 0.12 -0.04 2.71 2.83 1bwyA14 ASP 18 HB3 0.07 -0.05 0.06 -0.04 2.70 2.73 1bwyA14 TYR 19 H 0.15 0.28 -0.40 -0.55 8.29 7.76 1bwyA14 TYR 19 HA -0.02 0.01 0.16 -0.75 4.56 3.96 1bwyA14 TYR 19 HB2 -0.04 0.10 -0.09 -0.04 3.06 2.99 1bwyA14 TYR 19 HB3 -0.09 0.14 0.01 -0.04 2.98 2.99 1bwyA14 TYR 19 HD2 -0.06 -0.03 -0.28 -0.04 7.15 6.75 1bwyA14 TYR 19 HE2 0.01 0.00 -0.15 -0.04 6.85 6.67 1bwyA14 MET 20 H 0.06 0.41 -0.11 -0.55 8.47 8.28 1bwyA14 MET 20 HA -0.24 0.03 0.41 -0.75 4.52 3.98 1bwyA14 MET 20 HB2 -0.15 -0.22 -0.01 -0.04 2.15 1.73 1bwyA14 MET 20 HB3 -0.07 0.11 0.06 -0.04 2.03 2.10 1bwyA14 MET 20 HG2 0.04 0.29 0.26 -0.04 2.63 3.19 1bwyA14 MET 20 HG3 -0.03 -0.04 0.03 -0.04 2.56 2.48 1bwyA14 MET 20 HE3 0.11 0.04 -0.07 -0.04 2.10 2.14 1bwyA14 LYS 21 H -0.06 0.70 -0.38 -0.55 8.42 8.13 1bwyA14 LYS 21 HA -0.22 0.02 0.38 -0.75 4.32 3.74 1bwyA14 LYS 21 HB2 -0.02 -0.08 -0.14 -0.04 1.87 1.58 1bwyA14 LYS 21 HB3 -0.01 0.13 0.06 -0.04 1.79 1.93 1bwyA14 LYS 21 HG2 -0.01 0.02 0.10 -0.04 1.46 1.54 1bwyA14 LYS 21 HG3 -0.01 0.07 0.06 -0.04 1.46 1.54 1bwyA14 LYS 21 HD2 0.03 -0.01 0.02 -0.04 1.69 1.68 1bwyA14 LYS 21 HD3 0.02 -0.10 -0.04 -0.04 1.68 1.52 1bwyA14 LYS 21 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 1bwyA14 LYS 21 HE3 0.02 -0.02 0.04 -0.04 2.99 2.98 1bwyA14 SER 22 H -0.21 0.23 -0.39 -0.55 8.46 7.54 1bwyA14 SER 22 HA -0.03 0.03 0.37 -0.75 4.49 4.10 1bwyA14 SER 22 HB2 -0.04 0.08 -0.19 -0.04 3.95 3.76 1bwyA14 SER 22 HB3 -0.02 -0.04 -0.04 -0.04 3.93 3.79 1bwyA14 LEU 23 H -0.19 0.46 0.04 -0.55 8.37 8.12 1bwyA14 LEU 23 HA -0.14 0.04 0.40 -0.75 4.35 3.90 1bwyA14 LEU 23 HB2 -0.43 0.17 0.09 -0.04 1.64 1.43 1bwyA14 LEU 23 HB3 -0.36 -0.09 0.08 -0.04 1.64 1.22 1bwyA14 LEU 23 HG -0.55 -0.02 -0.10 -0.04 1.64 0.93 1bwyA14 LEU 23 HD13 -0.43 0.01 -0.14 -0.04 0.93 0.32 1bwyA14 LEU 23 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 1bwyA14 GLY 24 H -0.33 0.15 -0.10 -0.55 8.43 7.61 1bwyA14 GLY 24 HA2 -0.31 -0.02 0.07 -0.51 4.01 3.25 1bwyA14 GLY 24 HA3 -0.13 0.18 0.47 -0.51 4.01 4.03 1bwyA14 VAL 25 H -0.58 0.21 0.23 -0.55 8.24 7.55 1bwyA14 VAL 25 HA -0.22 0.18 0.67 -0.75 4.13 4.01 1bwyA14 VAL 25 HB -0.23 -0.09 0.01 -0.04 2.12 1.77 1bwyA14 VAL 25 HG13 -0.07 0.01 -0.06 -0.04 0.97 0.80 1bwyA14 VAL 25 HG23 -0.22 0.02 -0.41 -0.04 0.95 0.30 1bwyA14 GLY 26 H -0.47 0.36 -0.18 -0.55 8.43 7.59 1bwyA14 GLY 26 HA2 -0.10 0.07 0.19 -0.51 4.01 3.66 1bwyA14 GLY 26 HA3 -0.17 0.03 0.04 -0.51 4.01 3.40 1bwyA14 PHE 27 H -0.06 0.69 -0.11 -0.55 8.34 8.31 1bwyA14 PHE 27 HA 0.00 0.20 0.70 -0.75 4.62 4.77 1bwyA14 PHE 27 HB2 -0.01 0.04 0.10 -0.04 3.15 3.24 1bwyA14 PHE 27 HB3 -0.01 0.02 0.05 -0.04 3.06 3.08 1bwyA14 PHE 27 HD2 -0.02 0.06 -0.18 -0.04 7.28 7.10 1bwyA14 PHE 27 HE2 -0.05 0.14 -0.21 -0.04 7.38 7.22 1bwyA14 PHE 27 HZ -0.06 0.07 -0.14 -0.04 7.32 7.15 1bwyA14 ALA 28 H 0.09 0.30 -0.27 -0.55 8.40 7.97 1bwyA14 ALA 28 HA 0.06 0.06 0.31 -0.75 4.34 4.01 1bwyA14 ALA 28 HB3 0.06 0.07 -0.03 -0.04 1.41 1.47 1bwyA14 THR 29 H 0.09 0.79 0.44 -0.55 8.28 9.05 1bwyA14 THR 29 HA 0.06 0.06 0.43 -0.75 4.39 4.18 1bwyA14 THR 29 HB 0.09 -0.00 0.01 -0.04 4.32 4.38 1bwyA14 THR 29 HG23 0.06 0.01 0.00 -0.04 1.22 1.25 1bwyA14 ARG 30 H 0.06 0.08 -0.60 -0.55 8.46 7.45 1bwyA14 ARG 30 HA 0.06 0.15 0.70 -0.75 4.34 4.49 1bwyA14 ARG 30 HB2 0.06 0.03 -0.11 -0.04 1.90 1.83 1bwyA14 ARG 30 HB3 0.06 -0.04 -0.10 -0.04 1.80 1.68 1bwyA14 ARG 30 HG2 0.18 0.02 -0.00 -0.04 1.67 1.82 1bwyA14 ARG 30 HG3 0.09 0.10 0.04 -0.04 1.67 1.86 1bwyA14 ARG 30 HD2 0.06 -0.02 -0.06 -0.04 3.22 3.15 1bwyA14 ARG 30 HD3 0.09 -0.05 -0.07 -0.04 3.22 3.15 1bwyA14 GLN 31 H 0.04 0.53 -0.30 -0.55 8.47 8.19 1bwyA14 GLN 31 HA 0.02 0.12 0.52 -0.75 4.36 4.28 1bwyA14 GLN 31 HB2 0.03 0.08 0.08 -0.04 2.15 2.31 1bwyA14 GLN 31 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 1bwyA14 GLN 31 HG2 0.03 0.01 -0.01 -0.04 2.40 2.40 1bwyA14 GLN 31 HG3 0.05 0.04 -0.10 -0.04 2.39 2.33 1bwyA14 GLN 31 HE21 0.01 0.00 -0.21 -0.04 6.97 6.73 1bwyA14 GLN 31 HE22 0.01 0.48 -0.27 -0.04 7.69 7.87 1bwyA14 VAL 32 H 0.03 0.26 -0.04 -0.55 8.24 7.95 1bwyA14 VAL 32 HA -0.01 0.16 0.84 -0.75 4.13 4.37 1bwyA14 VAL 32 HB 0.02 0.01 0.06 -0.04 2.12 2.17 1bwyA14 VAL 32 HG13 0.04 0.04 0.05 -0.04 0.97 1.06 1bwyA14 VAL 32 HG23 0.03 -0.00 0.01 -0.04 0.95 0.94 1bwyA14 GLY 33 H 0.04 0.41 0.11 -0.55 8.43 8.44 1bwyA14 GLY 33 HA2 0.03 0.03 0.36 -0.51 4.01 3.92 1bwyA14 GLY 33 HA3 0.05 0.16 0.45 -0.51 4.01 4.16 1bwyA14 ASN 34 H -0.06 0.46 0.08 -0.55 8.53 8.46 1bwyA14 ASN 34 HA -0.16 0.13 0.37 -0.75 4.76 4.35 1bwyA14 ASN 34 HB2 -1.20 -0.03 -0.13 -0.04 2.88 1.48 1bwyA14 ASN 34 HB3 -0.06 0.20 -0.28 -0.04 2.79 2.61 1bwyA14 ASN 34 HD21 -0.50 -0.07 -0.20 -0.04 7.03 6.22 1bwyA14 ASN 34 HD22 -0.10 -0.03 -0.13 -0.04 7.74 7.44 1bwyA14 MET 35 H -0.13 0.22 -0.13 -0.55 8.47 7.88 1bwyA14 MET 35 HA -0.15 0.06 0.42 -0.75 4.52 4.10 1bwyA14 MET 35 HB2 -0.08 0.08 0.15 -0.04 2.15 2.27 1bwyA14 MET 35 HB3 -0.05 0.04 0.17 -0.04 2.03 2.15 1bwyA14 MET 35 HG2 -0.04 -0.01 -0.02 -0.04 2.63 2.51 1bwyA14 MET 35 HG3 -0.06 -0.01 0.12 -0.04 2.56 2.56 1bwyA14 MET 35 HE3 -0.03 0.01 0.05 -0.04 2.10 2.09 1bwyA14 THR 36 H -0.06 0.08 -0.18 -0.55 8.28 7.57 1bwyA14 THR 36 HA -0.04 0.09 0.60 -0.75 4.39 4.29 1bwyA14 THR 36 HB -0.04 -0.13 0.14 -0.04 4.32 4.24 1bwyA14 THR 36 HG23 -0.05 0.02 -0.04 -0.04 1.22 1.10 1bwyA14 LYS 37 H -0.06 0.50 0.02 -0.55 8.42 8.32 1bwyA14 LYS 37 HA -0.08 0.07 0.32 -0.75 4.32 3.87 1bwyA14 LYS 37 HB2 -0.03 -0.13 0.17 -0.04 1.87 1.84 1bwyA14 LYS 37 HB3 -0.02 0.11 0.13 -0.04 1.79 1.97 1bwyA14 LYS 37 HG2 -0.03 -0.06 0.11 -0.04 1.46 1.44 1bwyA14 LYS 37 HG3 -0.05 0.06 0.07 -0.04 1.46 1.49 1bwyA14 LYS 37 HD2 -0.08 0.11 0.17 -0.04 1.69 1.85 1bwyA14 LYS 37 HD3 -0.05 -0.05 0.19 -0.04 1.68 1.73 1bwyA14 LYS 37 HE2 -0.06 0.02 0.07 -0.04 2.99 2.98 1bwyA14 LYS 37 HE3 -0.05 -0.06 0.10 -0.04 2.99 2.93 1bwyA14 PRO 38 HA 0.05 0.13 0.37 -0.51 4.44 4.48 1bwyA14 PRO 38 HB2 0.18 -0.03 0.10 -0.04 2.28 2.49 1bwyA14 PRO 38 HB3 0.10 0.00 0.13 -0.04 2.02 2.22 1bwyA14 PRO 38 HG2 0.18 -0.07 0.04 -0.04 2.03 2.14 1bwyA14 PRO 38 HG3 0.24 -0.01 0.04 -0.04 2.03 2.26 1bwyA14 PRO 38 HD2 -0.05 0.03 0.14 -0.04 3.68 3.76 1bwyA14 PRO 38 HD3 -0.08 0.25 0.08 -0.04 3.65 3.86 1bwyA14 THR 39 H 0.10 0.63 0.47 -0.55 8.28 8.94 1bwyA14 THR 39 HA 0.19 0.03 1.06 -0.75 4.39 4.92 1bwyA14 THR 39 HB 0.06 -0.05 0.11 -0.04 4.32 4.39 1bwyA14 THR 39 HG23 0.07 -0.02 -0.02 -0.04 1.22 1.21 1bwyA14 THR 40 H 0.20 0.69 0.35 -0.55 8.28 8.96 1bwyA14 THR 40 HA 0.10 0.33 1.02 -0.75 4.39 5.09 1bwyA14 THR 40 HB 0.06 0.05 0.09 -0.04 4.32 4.48 1bwyA14 THR 40 HG23 -0.16 -0.01 -0.17 -0.04 1.22 0.84 1bwyA14 ILE 41 H 0.09 0.49 0.33 -0.55 8.25 8.62 1bwyA14 ILE 41 HA 0.08 0.05 0.87 -0.75 4.18 4.43 1bwyA14 ILE 41 HB 0.06 -0.02 0.21 -0.04 1.89 2.10 1bwyA14 ILE 41 HG12 0.02 0.00 0.00 -0.04 1.49 1.48 1bwyA14 ILE 41 HG13 0.02 -0.01 0.02 -0.04 1.21 1.20 1bwyA14 ILE 41 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 1bwyA14 ILE 41 HD13 0.05 0.00 -0.07 -0.04 0.88 0.82 1bwyA14 ILE 42 H 0.19 0.73 0.40 -0.55 8.25 9.02 1bwyA14 ILE 42 HA 0.17 0.23 0.99 -0.75 4.18 4.82 1bwyA14 ILE 42 HB 0.57 0.30 0.27 -0.04 1.89 2.99 1bwyA14 ILE 42 HG12 0.17 -0.06 -0.07 -0.04 1.49 1.48 1bwyA14 ILE 42 HG13 0.31 -0.01 -0.48 -0.04 1.21 0.99 1bwyA14 ILE 42 HG23 0.27 -0.06 -0.22 -0.04 0.93 0.87 1bwyA14 ILE 42 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 1bwyA14 GLU 43 H 0.08 0.70 0.27 -0.55 8.60 9.11 1bwyA14 GLU 43 HA 0.05 0.11 0.79 -0.75 4.29 4.49 1bwyA14 GLU 43 HB2 0.03 0.01 -0.08 -0.04 2.09 2.01 1bwyA14 GLU 43 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 1bwyA14 GLU 43 HG2 0.00 0.02 -0.39 -0.04 2.34 1.93 1bwyA14 GLU 43 HG3 0.01 0.02 -0.03 -0.04 2.34 2.29 1bwyA14 VAL 44 H 0.02 0.17 0.11 -0.55 8.24 8.00 1bwyA14 VAL 44 HA -0.04 0.17 0.70 -0.75 4.13 4.20 1bwyA14 VAL 44 HB 0.02 -0.02 0.10 -0.04 2.12 2.18 1bwyA14 VAL 44 HG13 0.01 -0.01 0.14 -0.04 0.97 1.07 1bwyA14 VAL 44 HG23 -0.01 0.05 -0.03 -0.04 0.95 0.91 1bwyA14 ASN 45 H -0.07 0.28 0.02 -0.55 8.53 8.21 1bwyA14 ASN 45 HA -0.03 0.02 0.31 -0.75 4.76 4.31 1bwyA14 ASN 45 HB2 -0.05 0.01 -0.10 -0.04 2.88 2.70 1bwyA14 ASN 45 HB3 -0.10 -0.07 -0.30 -0.04 2.79 2.27 1bwyA14 ASN 45 HD21 -0.07 -0.13 0.05 -0.04 7.03 6.84 1bwyA14 ASN 45 HD22 -0.05 0.02 -0.05 -0.04 7.74 7.62 1bwyA14 GLY 46 H -0.03 0.62 0.22 -0.55 8.43 8.69 1bwyA14 GLY 46 HA2 -0.02 0.04 0.34 -0.51 4.01 3.85 1bwyA14 GLY 46 HA3 -0.03 -0.05 0.42 -0.51 4.01 3.84 1bwyA14 ASP 47 H -0.04 0.11 0.30 -0.55 8.40 8.22 1bwyA14 ASP 47 HA -0.04 0.09 0.61 -0.75 4.63 4.54 1bwyA14 ASP 47 HB2 -0.03 0.00 0.09 -0.04 2.71 2.73 1bwyA14 ASP 47 HB3 -0.04 -0.05 0.14 -0.04 2.70 2.71 1bwyA14 THR 48 H -0.08 0.40 -0.01 -0.55 8.28 8.04 1bwyA14 THR 48 HA -0.16 0.08 0.53 -0.75 4.39 4.09 1bwyA14 THR 48 HB -0.16 -0.03 0.01 -0.04 4.32 4.10 1bwyA14 THR 48 HG23 -0.16 0.01 -0.19 -0.04 1.22 0.84 1bwyA14 VAL 49 H -0.42 0.69 0.39 -0.55 8.24 8.35 1bwyA14 VAL 49 HA -0.21 -0.01 0.83 -0.75 4.13 3.99 1bwyA14 VAL 49 HB -0.28 0.06 -0.08 -0.04 2.12 1.78 1bwyA14 VAL 49 HG13 -1.38 -0.02 -0.04 -0.04 0.97 -0.51 1bwyA14 VAL 49 HG23 -0.21 0.01 -0.20 -0.04 0.95 0.51 1bwyA14 ILE 50 H -0.08 0.69 0.34 -0.55 8.25 8.65 1bwyA14 ILE 50 HA 0.11 0.24 1.04 -0.75 4.18 4.82 1bwyA14 ILE 50 HB -0.02 -0.03 -0.04 -0.04 1.89 1.76 1bwyA14 ILE 50 HG12 0.06 0.02 -0.32 -0.04 1.49 1.21 1bwyA14 ILE 50 HG13 0.07 0.04 -0.28 -0.04 1.21 1.00 1bwyA14 ILE 50 HG23 0.01 0.01 -0.00 -0.04 0.93 0.91 1bwyA14 ILE 50 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 1bwyA14 ILE 51 H 0.23 0.72 0.33 -0.55 8.25 8.98 1bwyA14 ILE 51 HA 0.14 0.33 1.09 -0.75 4.18 4.99 1bwyA14 ILE 51 HB 0.23 -0.01 -0.03 -0.04 1.89 2.04 1bwyA14 ILE 51 HG12 0.06 0.13 -0.09 -0.04 1.49 1.56 1bwyA14 ILE 51 HG13 -0.02 -0.01 -0.13 -0.04 1.21 1.01 1bwyA14 ILE 51 HG23 -0.02 0.00 0.03 -0.04 0.93 0.91 1bwyA14 ILE 51 HD13 -0.00 -0.03 -0.34 -0.04 0.88 0.47 1bwyA14 LYS 52 H 0.09 0.81 0.32 -0.55 8.42 9.08 1bwyA14 LYS 52 HA 0.06 0.14 1.00 -0.75 4.32 4.77 1bwyA14 LYS 52 HB2 0.06 -0.09 0.20 -0.04 1.87 2.00 1bwyA14 LYS 52 HB3 0.05 0.06 -0.02 -0.04 1.79 1.84 1bwyA14 LYS 52 HG2 0.05 0.00 -0.12 -0.04 1.46 1.35 1bwyA14 LYS 52 HG3 0.06 -0.02 -0.21 -0.04 1.46 1.25 1bwyA14 LYS 52 HD2 0.03 -0.01 -0.10 -0.04 1.69 1.57 1bwyA14 LYS 52 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.61 1bwyA14 LYS 52 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1bwyA14 LYS 52 HE3 0.03 0.03 -0.08 -0.04 2.99 2.93 1bwyA14 THR 53 H 0.06 0.58 0.29 -0.55 8.28 8.66 1bwyA14 THR 53 HA 0.09 0.18 0.87 -0.75 4.39 4.77 1bwyA14 THR 53 HB 0.10 0.06 -0.02 -0.04 4.32 4.42 1bwyA14 THR 53 HG23 0.07 -0.01 -0.08 -0.04 1.22 1.16 1bwyA14 GLN 54 H 0.09 0.81 0.45 -0.55 8.47 9.27 1bwyA14 GLN 54 HA 0.04 0.06 0.93 -0.75 4.36 4.63 1bwyA14 GLN 54 HB2 0.04 -0.00 0.13 -0.04 2.15 2.28 1bwyA14 GLN 54 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 1bwyA14 GLN 54 HG2 0.03 0.00 -0.12 -0.04 2.40 2.27 1bwyA14 GLN 54 HG3 0.05 0.05 -0.29 -0.04 2.39 2.17 1bwyA14 GLN 54 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.88 1bwyA14 GLN 54 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 1bwyA14 SER 55 H 0.00 0.23 0.10 -0.55 8.46 8.25 1bwyA14 SER 55 HA -0.02 0.14 0.28 -0.75 4.49 4.13 1bwyA14 SER 55 HB2 0.05 0.13 -0.04 -0.04 3.95 4.04 1bwyA14 SER 55 HB3 0.03 0.09 -0.11 -0.04 3.93 3.90 1bwyA14 THR 56 H -0.05 0.23 0.05 -0.55 8.28 7.96 1bwyA14 THR 56 HA -0.39 0.04 0.33 -0.75 4.39 3.61 1bwyA14 THR 56 HB -0.09 0.03 0.10 -0.04 4.32 4.31 1bwyA14 THR 56 HG23 0.03 0.01 0.06 -0.04 1.22 1.29 1bwyA14 PHE 57 H -0.44 0.25 0.33 -0.55 8.34 7.93 1bwyA14 PHE 57 HA 0.02 0.01 0.34 -0.75 4.62 4.25 1bwyA14 PHE 57 HB2 0.02 0.15 -0.03 -0.04 3.15 3.24 1bwyA14 PHE 57 HB3 0.02 -0.01 0.18 -0.04 3.06 3.21 1bwyA14 PHE 57 HD2 0.01 0.05 -0.11 -0.04 7.28 7.19 1bwyA14 PHE 57 HE2 0.01 0.01 -0.02 -0.04 7.38 7.33 1bwyA14 PHE 57 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1bwyA14 LYS 58 H 0.04 0.17 -0.99 -0.55 8.42 7.09 1bwyA14 LYS 58 HA 0.08 0.11 0.70 -0.75 4.32 4.46 1bwyA14 LYS 58 HB2 0.07 -0.06 -0.14 -0.04 1.87 1.70 1bwyA14 LYS 58 HB3 0.07 -0.02 -0.02 -0.04 1.79 1.79 1bwyA14 LYS 58 HG2 0.08 -0.04 -0.06 -0.04 1.46 1.40 1bwyA14 LYS 58 HG3 0.13 0.09 -0.55 -0.04 1.46 1.09 1bwyA14 LYS 58 HD2 0.09 -0.02 0.00 -0.04 1.69 1.72 1bwyA14 LYS 58 HD3 0.08 -0.03 -0.02 -0.04 1.68 1.66 1bwyA14 LYS 58 HE2 0.08 -0.07 -0.01 -0.04 2.99 2.96 1bwyA14 LYS 58 HE3 0.14 0.07 -0.01 -0.04 2.99 3.15 1bwyA14 ASN 59 H 0.06 0.27 -0.04 -0.55 8.53 8.27 1bwyA14 ASN 59 HA 0.05 0.32 0.98 -0.75 4.76 5.35 1bwyA14 ASN 59 HB2 0.04 -0.02 0.09 -0.04 2.88 2.95 1bwyA14 ASN 59 HB3 0.04 0.05 0.05 -0.04 2.79 2.89 1bwyA14 ASN 59 HD21 0.03 -0.12 -0.28 -0.04 7.03 6.62 1bwyA14 ASN 59 HD22 -0.04 0.42 0.07 -0.04 7.74 8.14 1bwyA14 THR 60 H 0.05 0.83 0.39 -0.55 8.28 9.00 1bwyA14 THR 60 HA 0.05 0.11 0.77 -0.75 4.39 4.56 1bwyA14 THR 60 HB 0.05 -0.01 0.02 -0.04 4.32 4.34 1bwyA14 THR 60 HG23 0.04 -0.02 -0.07 -0.04 1.22 1.13 1bwyA14 GLU 61 H 0.05 0.27 0.27 -0.55 8.60 8.64 1bwyA14 GLU 61 HA 0.06 0.17 0.86 -0.75 4.29 4.62 1bwyA14 GLU 61 HB2 0.06 0.08 0.06 -0.04 2.09 2.25 1bwyA14 GLU 61 HB3 0.05 0.01 -0.10 -0.04 1.99 1.91 1bwyA14 GLU 61 HG2 0.05 -0.06 -0.05 -0.04 2.34 2.24 1bwyA14 GLU 61 HG3 0.05 -0.00 -0.13 -0.04 2.34 2.22 1bwyA14 ILE 62 H 0.08 0.76 0.31 -0.55 8.25 8.85 1bwyA14 ILE 62 HA 0.12 0.07 0.72 -0.75 4.18 4.34 1bwyA14 ILE 62 HB -0.02 -0.03 0.05 -0.04 1.89 1.86 1bwyA14 ILE 62 HG12 0.08 0.04 -0.02 -0.04 1.49 1.56 1bwyA14 ILE 62 HG13 0.04 -0.10 -0.54 -0.04 1.21 0.57 1bwyA14 ILE 62 HG23 0.14 0.01 -0.18 -0.04 0.93 0.86 1bwyA14 ILE 62 HD13 0.02 0.00 -0.13 -0.04 0.88 0.73 1bwyA14 SER 63 H 0.11 0.17 0.16 -0.55 8.46 8.35 1bwyA14 SER 63 HA 0.08 0.14 0.97 -0.75 4.49 4.93 1bwyA14 SER 63 HB2 -0.10 0.04 0.04 -0.04 3.95 3.89 1bwyA14 SER 63 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 1bwyA14 PHE 64 H -0.14 0.81 0.38 -0.55 8.34 8.84 1bwyA14 PHE 64 HA -0.63 0.08 0.56 -0.75 4.62 3.88 1bwyA14 PHE 64 HB2 0.08 -0.01 -0.09 -0.04 3.15 3.09 1bwyA14 PHE 64 HB3 0.10 0.09 -0.37 -0.04 3.06 2.84 1bwyA14 PHE 64 HD2 -0.08 0.01 -0.31 -0.04 7.28 6.86 1bwyA14 PHE 64 HE2 -0.19 -0.02 -0.23 -0.04 7.38 6.89 1bwyA14 PHE 64 HZ -0.22 0.02 -0.18 -0.04 7.32 6.90 1bwyA14 LYS 65 H -0.07 0.25 0.01 -0.55 8.42 8.05 1bwyA14 LYS 65 HA -0.14 0.12 0.78 -0.75 4.32 4.33 1bwyA14 LYS 65 HB2 -0.13 -0.03 -0.06 -0.04 1.87 1.62 1bwyA14 LYS 65 HB3 -0.06 -0.01 0.06 -0.04 1.79 1.74 1bwyA14 LYS 65 HG2 -0.03 -0.02 -0.11 -0.04 1.46 1.26 1bwyA14 LYS 65 HG3 -0.01 0.11 -0.40 -0.04 1.46 1.12 1bwyA14 LYS 65 HD2 -0.08 -0.07 -0.10 -0.04 1.69 1.39 1bwyA14 LYS 65 HD3 -0.04 -0.03 -0.09 -0.04 1.68 1.48 1bwyA14 LYS 65 HE2 -0.03 0.07 -0.08 -0.04 2.99 2.91 1bwyA14 LYS 65 HE3 -0.06 -0.08 0.00 -0.04 2.99 2.81 1bwyA14 LEU 66 H -0.08 0.18 -0.04 -0.55 8.37 7.88 1bwyA14 LEU 66 HA 0.10 -0.04 0.27 -0.75 4.35 3.92 1bwyA14 LEU 66 HB2 0.02 -0.03 -0.06 -0.04 1.64 1.53 1bwyA14 LEU 66 HB3 0.00 -0.00 -0.02 -0.04 1.64 1.57 1bwyA14 LEU 66 HG -0.02 0.02 0.11 -0.04 1.64 1.70 1bwyA14 LEU 66 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1bwyA14 LEU 66 HD23 -0.11 0.01 0.01 -0.04 0.89 0.76 1bwyA14 GLY 67 H 0.08 0.38 0.28 -0.55 8.43 8.62 1bwyA14 GLY 67 HA2 0.04 -0.06 0.51 -0.51 4.01 3.99 1bwyA14 GLY 67 HA3 0.03 0.08 0.79 -0.51 4.01 4.40 1bwyA14 VAL 68 H 0.10 0.49 0.50 -0.55 8.24 8.78 1bwyA14 VAL 68 HA 0.07 0.06 0.75 -0.75 4.13 4.26 1bwyA14 VAL 68 HB 0.11 0.10 0.01 -0.04 2.12 2.30 1bwyA14 VAL 68 HG13 0.15 -0.04 -0.06 -0.04 0.97 0.98 1bwyA14 VAL 68 HG23 0.03 0.00 -0.19 -0.04 0.95 0.75 1bwyA14 GLU 69 H 0.11 0.22 0.27 -0.55 8.60 8.64 1bwyA14 GLU 69 HA 0.08 0.33 1.06 -0.75 4.29 5.00 1bwyA14 GLU 69 HB2 -0.01 0.03 0.05 -0.04 2.09 2.11 1bwyA14 GLU 69 HB3 0.01 -0.03 0.11 -0.04 1.99 2.04 1bwyA14 GLU 69 HG2 0.03 -0.02 0.07 -0.04 2.34 2.39 1bwyA14 GLU 69 HG3 0.05 -0.00 0.05 -0.04 2.34 2.40 1bwyA14 PHE 70 H -0.23 0.73 0.34 -0.55 8.34 8.63 1bwyA14 PHE 70 HA 0.02 0.05 0.58 -0.75 4.62 4.52 1bwyA14 PHE 70 HB2 0.03 0.03 0.14 -0.04 3.15 3.32 1bwyA14 PHE 70 HB3 0.03 0.06 -0.06 -0.04 3.06 3.05 1bwyA14 PHE 70 HD2 0.05 0.08 -0.21 -0.04 7.28 7.15 1bwyA14 PHE 70 HE2 0.06 -0.07 -0.01 -0.04 7.38 7.32 1bwyA14 PHE 70 HZ 0.00 -0.04 -0.00 -0.04 7.32 7.24 1bwyA14 ASP 71 H 0.13 0.12 0.21 -0.55 8.40 8.31 1bwyA14 ASP 71 HA -0.05 0.12 0.83 -0.75 4.63 4.77 1bwyA14 ASP 71 HB2 0.03 -0.01 0.12 -0.04 2.71 2.81 1bwyA14 ASP 71 HB3 0.07 -0.02 0.12 -0.04 2.70 2.83 1bwyA14 GLU 72 H -0.01 0.65 0.45 -0.55 8.60 9.15 1bwyA14 GLU 72 HA 0.13 0.09 0.77 -0.75 4.29 4.53 1bwyA14 GLU 72 HB2 0.02 0.06 -0.14 -0.04 2.09 1.98 1bwyA14 GLU 72 HB3 -0.04 0.12 0.06 -0.04 1.99 2.09 1bwyA14 GLU 72 HG2 0.11 0.01 -0.02 -0.04 2.34 2.40 1bwyA14 GLU 72 HG3 0.07 -0.06 -0.09 -0.04 2.34 2.22 1bwyA14 THR 73 H 0.07 0.17 0.07 -0.55 8.28 8.04 1bwyA14 THR 73 HA 0.03 0.29 0.74 -0.75 4.39 4.70 1bwyA14 THR 73 HB 0.04 -0.01 0.13 -0.04 4.32 4.44 1bwyA14 THR 73 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 1bwyA14 THR 74 H 0.03 0.44 0.03 -0.55 8.28 8.23 1bwyA14 THR 74 HA 0.04 0.15 0.86 -0.75 4.39 4.69 1bwyA14 THR 74 HB 0.05 0.08 -0.01 -0.04 4.32 4.40 1bwyA14 THR 74 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 1bwyA14 ALA 75 H 0.03 0.22 0.17 -0.55 8.40 8.28 1bwyA14 ALA 75 HA 0.01 0.08 0.29 -0.75 4.34 3.97 1bwyA14 ALA 75 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1bwyA14 ASP 76 H 0.01 0.02 -0.44 -0.55 8.40 7.44 1bwyA14 ASP 76 HA -0.01 0.17 0.49 -0.75 4.63 4.53 1bwyA14 ASP 76 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 1bwyA14 ASP 76 HB3 0.03 -0.00 -0.06 -0.04 2.70 2.63 1bwyA14 ASP 77 H -0.04 0.33 -0.30 -0.55 8.40 7.85 1bwyA14 ASP 77 HA -0.20 0.11 0.04 -0.75 4.63 3.83 1bwyA14 ASP 77 HB2 -0.07 0.03 -0.13 -0.04 2.71 2.49 1bwyA14 ASP 77 HB3 -0.05 -0.02 -0.09 -0.04 2.70 2.50 1bwyA14 ARG 78 H -0.05 0.32 0.11 -0.55 8.46 8.28 1bwyA14 ARG 78 HA -0.04 0.00 0.25 -0.75 4.34 3.80 1bwyA14 ARG 78 HB2 -0.16 0.24 0.24 -0.04 1.90 2.18 1bwyA14 ARG 78 HB3 -0.07 -0.14 0.19 -0.04 1.80 1.75 1bwyA14 ARG 78 HG2 -0.07 -0.04 -0.03 -0.04 1.67 1.49 1bwyA14 ARG 78 HG3 -0.11 -0.08 -0.42 -0.04 1.67 1.02 1bwyA14 ARG 78 HD2 -0.18 -0.07 -0.01 -0.04 3.22 2.91 1bwyA14 ARG 78 HD3 -0.13 0.08 -0.05 -0.04 3.22 3.08 1bwyA14 LYS 79 H -0.02 0.12 0.17 -0.55 8.42 8.13 1bwyA14 LYS 79 HA 0.02 0.18 1.00 -0.75 4.32 4.77 1bwyA14 LYS 79 HB2 0.02 -0.05 0.15 -0.04 1.87 1.94 1bwyA14 LYS 79 HB3 0.02 -0.02 0.18 -0.04 1.79 1.93 1bwyA14 LYS 79 HG2 0.04 0.00 -0.15 -0.04 1.46 1.31 1bwyA14 LYS 79 HG3 0.03 0.13 0.09 -0.04 1.46 1.67 1bwyA14 LYS 79 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1bwyA14 LYS 79 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.63 1bwyA14 LYS 79 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 1bwyA14 LYS 79 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1bwyA14 VAL 80 H 0.04 0.78 0.39 -0.55 8.24 8.90 1bwyA14 VAL 80 HA 0.18 0.11 0.72 -0.75 4.13 4.38 1bwyA14 VAL 80 HB 0.23 -0.02 -0.22 -0.04 2.12 2.06 1bwyA14 VAL 80 HG13 0.09 0.03 -0.44 -0.04 0.97 0.61 1bwyA14 VAL 80 HG23 0.05 -0.02 -0.21 -0.04 0.95 0.73 1bwyA14 LYS 81 H 0.03 0.75 0.34 -0.55 8.42 8.99 1bwyA14 LYS 81 HA -0.13 0.10 1.04 -0.75 4.32 4.58 1bwyA14 LYS 81 HB2 -0.05 -0.03 0.13 -0.04 1.87 1.89 1bwyA14 LYS 81 HB3 -0.09 0.08 0.22 -0.04 1.79 1.96 1bwyA14 LYS 81 HG2 -0.12 -0.04 -0.29 -0.04 1.46 0.97 1bwyA14 LYS 81 HG3 -0.12 0.05 -0.20 -0.04 1.46 1.15 1bwyA14 LYS 81 HD2 -0.06 0.02 -0.06 -0.04 1.69 1.56 1bwyA14 LYS 81 HD3 -0.04 -0.04 -0.10 -0.04 1.68 1.45 1bwyA14 LYS 81 HE2 -0.01 -0.06 -0.17 -0.04 2.99 2.71 1bwyA14 LYS 81 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.91 1bwyA14 SER 82 H -0.50 0.77 0.37 -0.55 8.46 8.56 1bwyA14 SER 82 HA -0.09 0.12 0.85 -0.75 4.49 4.63 1bwyA14 SER 82 HB2 -1.73 0.07 0.18 -0.04 3.95 2.43 1bwyA14 SER 82 HB3 -0.40 -0.02 -0.05 -0.04 3.93 3.42 1bwyA14 ILE 83 H -0.09 0.76 0.32 -0.55 8.25 8.69 1bwyA14 ILE 83 HA 0.01 0.18 1.07 -0.75 4.18 4.69 1bwyA14 ILE 83 HB -0.07 0.01 0.19 -0.04 1.89 1.99 1bwyA14 ILE 83 HG12 -0.06 -0.01 -0.03 -0.04 1.49 1.36 1bwyA14 ILE 83 HG13 -0.07 -0.04 -0.13 -0.04 1.21 0.94 1bwyA14 ILE 83 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1bwyA14 ILE 83 HD13 -0.13 0.02 -0.10 -0.04 0.88 0.63 1bwyA14 VAL 84 H 0.12 0.79 0.38 -0.55 8.24 8.98 1bwyA14 VAL 84 HA 0.09 0.34 1.12 -0.75 4.13 4.92 1bwyA14 VAL 84 HB 0.13 -0.00 -0.16 -0.04 2.12 2.05 1bwyA14 VAL 84 HG13 0.32 -0.04 -0.09 -0.04 0.97 1.13 1bwyA14 VAL 84 HG23 0.08 -0.00 -0.17 -0.04 0.95 0.81 1bwyA14 THR 85 H 0.04 0.85 0.41 -0.55 8.28 9.03 1bwyA14 THR 85 HA 0.04 0.03 0.54 -0.75 4.39 4.25 1bwyA14 THR 85 HB 0.02 -0.00 -0.07 -0.04 4.32 4.22 1bwyA14 THR 85 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 1bwyA14 LEU 86 H 0.03 0.27 0.16 -0.55 8.37 8.28 1bwyA14 LEU 86 HA 0.03 0.09 1.18 -0.75 4.35 4.89 1bwyA14 LEU 86 HB2 0.06 0.03 -0.02 -0.04 1.64 1.67 1bwyA14 LEU 86 HB3 0.04 -0.01 0.02 -0.04 1.64 1.65 1bwyA14 LEU 86 HG 0.03 -0.02 0.10 -0.04 1.64 1.72 1bwyA14 LEU 86 HD13 0.04 0.01 -0.15 -0.04 0.93 0.79 1bwyA14 LEU 86 HD23 0.06 0.02 -0.05 -0.04 0.89 0.88 1bwyA14 ASP 87 H 0.03 0.62 0.33 -0.55 8.40 8.83 1bwyA14 ASP 87 HA 0.01 0.18 0.56 -0.75 4.63 4.63 1bwyA14 ASP 87 HB2 0.01 0.05 0.12 -0.04 2.71 2.85 1bwyA14 ASP 87 HB3 0.01 0.04 0.05 -0.04 2.70 2.76 1bwyA14 GLY 88 H 0.03 0.10 -0.19 -0.55 8.43 7.83 1bwyA14 GLY 88 HA2 0.03 0.06 0.26 -0.51 4.01 3.85 1bwyA14 GLY 88 HA3 0.02 0.21 0.71 -0.51 4.01 4.44 1bwyA14 GLY 89 H 0.02 -0.03 -0.20 -0.55 8.43 7.67 1bwyA14 GLY 89 HA2 0.02 0.20 0.70 -0.51 4.01 4.42 1bwyA14 GLY 89 HA3 0.02 0.02 0.22 -0.51 4.01 3.76 1bwyA14 LYS 90 H 0.04 -0.07 0.12 -0.55 8.42 7.95 1bwyA14 LYS 90 HA 0.09 0.23 0.69 -0.75 4.32 4.57 1bwyA14 LYS 90 HB2 0.03 -0.08 -0.13 -0.04 1.87 1.65 1bwyA14 LYS 90 HB3 0.05 0.16 -0.09 -0.04 1.79 1.87 1bwyA14 LYS 90 HG2 0.03 0.19 -0.18 -0.04 1.46 1.46 1bwyA14 LYS 90 HG3 0.02 -0.13 -0.51 -0.04 1.46 0.81 1bwyA14 LYS 90 HD2 0.01 -0.03 -0.17 -0.04 1.69 1.46 1bwyA14 LYS 90 HD3 0.02 0.04 -0.25 -0.04 1.68 1.46 1bwyA14 LYS 90 HE2 0.01 0.03 -0.12 -0.04 2.99 2.87 1bwyA14 LYS 90 HE3 0.01 -0.02 -0.14 -0.04 2.99 2.80 1bwyA14 LEU 91 H 0.12 0.70 0.31 -0.55 8.37 8.96 1bwyA14 LEU 91 HA 0.01 0.01 0.95 -0.75 4.35 4.58 1bwyA14 LEU 91 HB2 -0.00 -0.02 0.02 -0.04 1.64 1.59 1bwyA14 LEU 91 HB3 -0.24 0.10 0.16 -0.04 1.64 1.62 1bwyA14 LEU 91 HG -0.08 -0.02 -0.15 -0.04 1.64 1.35 1bwyA14 LEU 91 HD13 -0.64 0.00 -0.12 -0.04 0.93 0.14 1bwyA14 LEU 91 HD23 -0.14 0.01 -0.34 -0.04 0.89 0.37 1bwyA14 VAL 92 H 0.00 0.61 0.46 -0.55 8.24 8.77 1bwyA14 VAL 92 HA -0.00 0.09 0.69 -0.75 4.13 4.15 1bwyA14 VAL 92 HB 0.01 0.04 0.15 -0.04 2.12 2.27 1bwyA14 VAL 92 HG13 -0.01 -0.00 -0.18 -0.04 0.97 0.73 1bwyA14 VAL 92 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80 1bwyA14 HIS 93 H 0.03 0.74 0.35 -0.55 8.41 8.98 1bwyA14 HIS 93 HA -0.08 0.20 1.02 -0.75 4.63 5.02 1bwyA14 HIS 93 HB2 -0.22 -0.06 0.03 -0.04 3.26 2.97 1bwyA14 HIS 93 HB3 -0.15 0.12 0.24 -0.04 3.20 3.38 1bwyA14 HIS 93 HD2 -0.12 0.11 -0.21 -0.04 6.97 6.71 1bwyA14 HIS 93 HE1 -0.08 -0.02 -0.13 -0.04 7.75 7.48 1bwyA14 VAL 94 H -0.06 0.74 0.28 -0.55 8.24 8.66 1bwyA14 VAL 94 HA -0.22 0.22 1.14 -0.75 4.13 4.51 1bwyA14 VAL 94 HB -0.09 -0.07 0.00 -0.04 2.12 1.92 1bwyA14 VAL 94 HG13 -0.09 0.02 0.01 -0.04 0.97 0.87 1bwyA14 VAL 94 HG23 -0.17 -0.01 -0.17 -0.04 0.95 0.57 1bwyA14 GLN 95 H -0.31 0.73 0.33 -0.55 8.47 8.68 1bwyA14 GLN 95 HA -0.26 0.24 0.97 -0.75 4.36 4.56 1bwyA14 GLN 95 HB2 -0.55 0.01 -0.05 -0.04 2.15 1.51 1bwyA14 GLN 95 HB3 -0.04 -0.07 0.18 -0.04 2.02 2.05 1bwyA14 GLN 95 HG2 0.18 -0.01 -0.09 -0.04 2.40 2.43 1bwyA14 GLN 95 HG3 0.31 0.01 -0.20 -0.04 2.39 2.48 1bwyA14 GLN 95 HE21 -0.03 0.42 -0.34 -0.04 6.97 6.97 1bwyA14 GLN 95 HE22 0.04 -0.07 -0.33 -0.04 7.69 7.29 1bwyA14 LYS 96 H -0.17 0.87 0.34 -0.55 8.42 8.91 1bwyA14 LYS 96 HA -0.89 0.08 0.93 -0.75 4.32 3.68 1bwyA14 LYS 96 HB2 -0.32 -0.04 -0.24 -0.04 1.87 1.24 1bwyA14 LYS 96 HB3 -0.21 0.03 0.08 -0.04 1.79 1.66 1bwyA14 LYS 96 HG2 -0.22 0.03 -0.34 -0.04 1.46 0.89 1bwyA14 LYS 96 HG3 -0.40 0.02 -0.20 -0.04 1.46 0.84 1bwyA14 LYS 96 HD2 -0.20 -0.03 -0.14 -0.04 1.69 1.28 1bwyA14 LYS 96 HD3 -0.14 -0.02 -0.10 -0.04 1.68 1.38 1bwyA14 LYS 96 HE2 -0.11 -0.00 -0.09 -0.04 2.99 2.74 1bwyA14 LYS 96 HE3 -0.19 0.09 -0.13 -0.04 2.99 2.72 1bwyA14 TRP 97 H -1.27 0.30 0.30 -0.55 7.97 6.75 1bwyA14 TRP 97 HA -0.06 0.09 0.97 -0.75 4.62 4.86 1bwyA14 TRP 97 HB2 -0.05 -0.00 0.11 -0.04 3.23 3.25 1bwyA14 TRP 97 HB3 -0.06 0.17 0.18 -0.04 3.23 3.47 1bwyA14 TRP 97 HD1 -0.05 -0.09 0.10 -0.04 7.22 7.14 1bwyA14 TRP 97 HE1 -0.09 -0.03 -0.01 -0.04 10.20 10.03 1bwyA14 TRP 97 HE3 -0.11 -0.06 -0.25 -0.04 7.59 7.14 1bwyA14 TRP 97 HZ2 -0.22 -0.04 -0.13 -0.04 7.44 7.01 1bwyA14 TRP 97 HZ3 -0.15 -0.05 -0.12 -0.04 7.13 6.77 1bwyA14 TRP 97 HH2 -0.21 -0.05 -0.06 -0.04 7.19 6.83 1bwyA14 ASN 98 H -0.41 0.11 0.15 -0.55 8.53 7.83 1bwyA14 ASN 98 HA -0.06 0.14 0.54 -0.75 4.76 4.63 1bwyA14 ASN 98 HB2 0.02 0.01 0.08 -0.04 2.88 2.96 1bwyA14 ASN 98 HB3 0.06 0.20 0.02 -0.04 2.79 3.03 1bwyA14 ASN 98 HD21 0.06 0.07 0.07 -0.04 7.03 7.19 1bwyA14 ASN 98 HD22 0.13 0.07 0.06 -0.04 7.74 7.96 1bwyA14 GLY 99 H 0.04 0.16 0.18 -0.55 8.43 8.27 1bwyA14 GLY 99 HA2 -0.04 0.10 0.33 -0.51 4.01 3.89 1bwyA14 GLY 99 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 1bwyA14 GLN 100 H -0.37 0.07 -0.22 -0.55 8.47 7.41 1bwyA14 GLN 100 HA -0.25 0.14 0.52 -0.75 4.36 4.01 1bwyA14 GLN 100 HB2 -0.25 -0.02 0.17 -0.04 2.15 2.00 1bwyA14 GLN 100 HB3 0.01 0.14 -0.03 -0.04 2.02 2.10 1bwyA14 GLN 100 HG2 0.13 0.01 -0.18 -0.04 2.40 2.32 1bwyA14 GLN 100 HG3 0.17 0.03 -0.07 -0.04 2.39 2.49 1bwyA14 GLN 100 HE21 0.30 -0.07 0.06 -0.04 6.97 7.22 1bwyA14 GLN 100 HE22 0.21 0.03 0.04 -0.04 7.69 7.93 1bwyA14 GLU 101 H -0.67 0.30 0.26 -0.55 8.60 7.95 1bwyA14 GLU 101 HA -1.63 0.17 0.94 -0.75 4.29 3.02 1bwyA14 GLU 101 HB2 -0.48 0.10 -0.17 -0.04 2.09 1.50 1bwyA14 GLU 101 HB3 -0.60 -0.04 -0.24 -0.04 1.99 1.07 1bwyA14 GLU 101 HG2 -0.30 -0.09 -0.01 -0.04 2.34 1.89 1bwyA14 GLU 101 HG3 -0.25 0.01 -0.18 -0.04 2.34 1.88 1bwyA14 THR 102 H -0.48 0.70 0.40 -0.55 8.28 8.35 1bwyA14 THR 102 HA -0.07 0.14 0.97 -0.75 4.39 4.68 1bwyA14 THR 102 HB 0.18 0.05 -0.07 -0.04 4.32 4.45 1bwyA14 THR 102 HG23 0.11 -0.01 -0.13 -0.04 1.22 1.15 1bwyA14 SER 103 H 0.06 0.66 0.39 -0.55 8.46 9.02 1bwyA14 SER 103 HA -0.07 0.09 0.88 -0.75 4.49 4.63 1bwyA14 SER 103 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.88 1bwyA14 SER 103 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.90 1bwyA14 LEU 104 H -0.08 0.69 0.28 -0.55 8.37 8.71 1bwyA14 LEU 104 HA -0.01 0.23 0.92 -0.75 4.35 4.74 1bwyA14 LEU 104 HB2 0.01 0.07 0.24 -0.04 1.64 1.92 1bwyA14 LEU 104 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 1bwyA14 LEU 104 HG 0.04 0.00 -0.15 -0.04 1.64 1.49 1bwyA14 LEU 104 HD13 -0.17 -0.02 -0.23 -0.04 0.93 0.47 1bwyA14 LEU 104 HD23 0.09 -0.01 -0.10 -0.04 0.89 0.83 1bwyA14 VAL 105 H -0.02 0.69 0.20 -0.55 8.24 8.57 1bwyA14 VAL 105 HA -0.00 0.19 0.99 -0.75 4.13 4.55 1bwyA14 VAL 105 HB 0.01 -0.01 -0.06 -0.04 2.12 2.01 1bwyA14 VAL 105 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 1bwyA14 VAL 105 HG23 -0.01 -0.01 0.07 -0.04 0.95 0.96 1bwyA14 ARG 106 H -0.01 0.76 0.40 -0.55 8.46 9.06 1bwyA14 ARG 106 HA 0.03 0.31 1.07 -0.75 4.34 5.00 1bwyA14 ARG 106 HB2 0.07 0.01 -0.04 -0.04 1.90 1.91 1bwyA14 ARG 106 HB3 -0.04 -0.02 -0.04 -0.04 1.80 1.67 1bwyA14 ARG 106 HG2 -0.13 0.05 0.03 -0.04 1.67 1.58 1bwyA14 ARG 106 HG3 -0.17 -0.07 0.05 -0.04 1.67 1.44 1bwyA14 ARG 106 HD2 -0.43 -0.04 -0.12 -0.04 3.22 2.58 1bwyA14 ARG 106 HD3 -0.19 0.01 -0.14 -0.04 3.22 2.86 1bwyA14 GLU 107 H 0.04 0.77 0.37 -0.55 8.60 9.23 1bwyA14 GLU 107 HA 0.22 0.05 0.23 -0.75 4.29 4.04 1bwyA14 GLU 107 HB2 0.09 -0.05 0.16 -0.04 2.09 2.25 1bwyA14 GLU 107 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 1bwyA14 GLU 107 HG2 0.03 0.26 0.13 -0.04 2.34 2.73 1bwyA14 GLU 107 HG3 -0.03 0.01 -0.12 -0.04 2.34 2.16 1bwyA14 MET 108 H -0.25 0.22 0.12 -0.55 8.47 8.02 1bwyA14 MET 108 HA -0.14 0.26 1.04 -0.75 4.52 4.93 1bwyA14 MET 108 HB2 -0.62 -0.03 0.01 -0.04 2.15 1.46 1bwyA14 MET 108 HB3 -0.45 -0.03 0.16 -0.04 2.03 1.67 1bwyA14 MET 108 HG2 -0.00 0.12 -0.30 -0.04 2.63 2.40 1bwyA14 MET 108 HG3 0.06 -0.01 -0.22 -0.04 2.56 2.35 1bwyA14 MET 108 HE3 0.13 -0.01 -0.31 -0.04 2.10 1.88 1bwyA14 VAL 109 H -0.03 0.44 0.26 -0.55 8.24 8.35 1bwyA14 VAL 109 HA -0.02 0.21 0.50 -0.75 4.13 4.07 1bwyA14 VAL 109 HB -0.00 -0.08 0.19 -0.04 2.12 2.18 1bwyA14 VAL 109 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.86 1bwyA14 VAL 109 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.83 1bwyA14 ASP 110 H 0.01 0.14 0.12 -0.55 8.40 8.13 1bwyA14 ASP 110 HA 0.02 0.05 0.39 -0.75 4.63 4.34 1bwyA14 ASP 110 HB2 0.02 0.02 0.04 -0.04 2.71 2.75 1bwyA14 ASP 110 HB3 0.02 0.09 -0.09 -0.04 2.70 2.69 1bwyA14 GLY 111 H 0.05 0.07 0.27 -0.55 8.43 8.27 1bwyA14 GLY 111 HA2 0.11 0.17 0.60 -0.51 4.01 4.38 1bwyA14 GLY 111 HA3 0.07 -0.02 0.34 -0.51 4.01 3.89 1bwyA14 LYS 112 H 0.08 0.55 0.28 -0.55 8.42 8.77 1bwyA14 LYS 112 HA 0.20 0.14 0.80 -0.75 4.32 4.71 1bwyA14 LYS 112 HB2 0.05 -0.07 0.02 -0.04 1.87 1.83 1bwyA14 LYS 112 HB3 0.08 0.03 -0.10 -0.04 1.79 1.75 1bwyA14 LYS 112 HG2 0.11 0.05 0.06 -0.04 1.46 1.64 1bwyA14 LYS 112 HG3 0.07 -0.03 -0.27 -0.04 1.46 1.19 1bwyA14 LYS 112 HD2 0.04 -0.03 -0.07 -0.04 1.69 1.58 1bwyA14 LYS 112 HD3 0.05 -0.03 -0.11 -0.04 1.68 1.55 1bwyA14 LYS 112 HE2 0.06 0.00 -0.07 -0.04 2.99 2.94 1bwyA14 LYS 112 HE3 0.04 0.02 -0.05 -0.04 2.99 2.97 1bwyA14 LEU 113 H 0.15 0.74 0.33 -0.55 8.37 9.03 1bwyA14 LEU 113 HA -0.22 0.20 1.00 -0.75 4.35 4.57 1bwyA14 LEU 113 HB2 -1.17 0.05 0.03 -0.04 1.64 0.51 1bwyA14 LEU 113 HB3 -0.23 -0.09 0.15 -0.04 1.64 1.43 1bwyA14 LEU 113 HG -0.49 -0.00 -0.24 -0.04 1.64 0.87 1bwyA14 LEU 113 HD13 -1.25 0.01 -0.10 -0.04 0.93 -0.45 1bwyA14 LEU 113 HD23 -0.12 0.02 -0.31 -0.04 0.89 0.44 1bwyA14 ILE 114 H -0.04 0.73 0.42 -0.55 8.25 8.81 1bwyA14 ILE 114 HA 0.05 0.09 0.98 -0.75 4.18 4.56 1bwyA14 ILE 114 HB 0.01 -0.01 0.07 -0.04 1.89 1.92 1bwyA14 ILE 114 HG12 0.00 -0.04 0.00 -0.04 1.49 1.41 1bwyA14 ILE 114 HG13 -0.01 0.10 0.14 -0.04 1.21 1.40 1bwyA14 ILE 114 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.83 1bwyA14 ILE 114 HD13 0.01 -0.04 -0.02 -0.04 0.88 0.79 1bwyA14 LEU 115 H 0.06 0.67 0.33 -0.55 8.37 8.89 1bwyA14 LEU 115 HA 0.03 0.30 0.96 -0.75 4.35 4.88 1bwyA14 LEU 115 HB2 0.08 -0.00 -0.21 -0.04 1.64 1.46 1bwyA14 LEU 115 HB3 0.27 -0.01 -0.04 -0.04 1.64 1.81 1bwyA14 LEU 115 HG 0.07 -0.03 -0.23 -0.04 1.64 1.41 1bwyA14 LEU 115 HD13 0.00 0.02 -0.44 -0.04 0.93 0.47 1bwyA14 LEU 115 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.70 1bwyA14 THR 116 H -0.01 0.64 0.26 -0.55 8.28 8.62 1bwyA14 THR 116 HA -0.06 0.11 0.96 -0.75 4.39 4.64 1bwyA14 THR 116 HB -0.03 -0.04 0.12 -0.04 4.32 4.33 1bwyA14 THR 116 HG23 -0.06 -0.00 -0.14 -0.04 1.22 0.98 1bwyA14 LEU 117 H -0.18 0.78 0.38 -0.55 8.37 8.81 1bwyA14 LEU 117 HA -0.08 0.26 1.07 -0.75 4.35 4.84 1bwyA14 LEU 117 HB2 -0.76 -0.02 0.08 -0.04 1.64 0.90 1bwyA14 LEU 117 HB3 -0.11 -0.02 0.04 -0.04 1.64 1.51 1bwyA14 LEU 117 HG -0.05 -0.03 -0.06 -0.04 1.64 1.46 1bwyA14 LEU 117 HD13 -0.02 -0.03 -0.30 -0.04 0.93 0.55 1bwyA14 LEU 117 HD23 -0.19 0.01 -0.06 -0.04 0.89 0.61 1bwyA14 THR 118 H 0.02 0.74 0.39 -0.55 8.28 8.89 1bwyA14 THR 118 HA -0.04 0.17 0.65 -0.75 4.39 4.42 1bwyA14 THR 118 HB -0.06 0.02 -0.11 -0.04 4.32 4.12 1bwyA14 THR 118 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.07 1bwyA14 HIS 119 H 0.26 0.81 0.41 -0.55 8.41 9.34 1bwyA14 HIS 119 HA 0.05 0.07 0.36 -0.75 4.63 4.36 1bwyA14 HIS 119 HB2 0.10 0.10 0.32 -0.04 3.26 3.74 1bwyA14 HIS 119 HB3 0.12 -0.02 0.06 -0.04 3.20 3.31 1bwyA14 HIS 119 HD2 -0.03 0.01 0.25 -0.04 6.97 7.16 1bwyA14 HIS 119 HE1 0.00 0.04 0.06 -0.04 7.75 7.81 1bwyA14 GLY 120 H -0.85 0.19 0.17 -0.55 8.43 7.38 1bwyA14 GLY 120 HA2 -0.15 0.07 0.37 -0.51 4.01 3.78 1bwyA14 GLY 120 HA3 -0.35 0.05 0.34 -0.51 4.01 3.54 1bwyA14 THR 121 H -0.18 -0.01 -0.33 -0.55 8.28 7.20 1bwyA14 THR 121 HA 0.02 0.04 0.38 -0.75 4.39 4.07 1bwyA14 THR 121 HB 0.13 0.01 -0.03 -0.04 4.32 4.39 1bwyA14 THR 121 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06 1bwyA14 ALA 122 H 0.15 0.52 -0.09 -0.55 8.40 8.43 1bwyA14 ALA 122 HA 0.08 0.06 0.41 -0.75 4.34 4.14 1bwyA14 ALA 122 HB3 0.17 0.02 -0.11 -0.04 1.41 1.45 1bwyA14 VAL 123 H 0.05 0.21 0.20 -0.55 8.24 8.15 1bwyA14 VAL 123 HA -0.11 0.16 0.99 -0.75 4.13 4.42 1bwyA14 VAL 123 HB -0.01 0.02 -0.07 -0.04 2.12 2.02 1bwyA14 VAL 123 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.94 1bwyA14 VAL 123 HG23 -0.06 0.00 -0.03 -0.04 0.95 0.82 1bwyA14 CYS 124 H -0.30 0.73 0.34 -0.55 8.50 8.73 1bwyA14 CYS 124 HA -0.13 0.03 0.66 -0.75 4.58 4.39 1bwyA14 CYS 124 HB2 -0.24 0.12 -0.03 -0.04 2.97 2.78 1bwyA14 CYS 124 HB3 -0.69 -0.09 0.02 -0.04 2.97 2.17 1bwyA14 THR 125 H -0.07 0.07 0.18 -0.55 8.28 7.91 1bwyA14 THR 125 HA -0.06 0.10 0.79 -0.75 4.39 4.46 1bwyA14 THR 125 HB -0.03 0.04 -0.05 -0.04 4.32 4.25 1bwyA14 THR 125 HG23 -0.03 0.00 -0.00 -0.04 1.22 1.14 1bwyA14 ARG 126 H -0.02 0.65 0.45 -0.55 8.46 8.99 1bwyA14 ARG 126 HA -0.06 0.12 0.45 -0.75 4.34 4.09 1bwyA14 ARG 126 HB2 0.07 0.04 0.10 -0.04 1.90 2.06 1bwyA14 ARG 126 HB3 -0.19 -0.01 0.08 -0.04 1.80 1.64 1bwyA14 ARG 126 HG2 0.00 -0.01 0.18 -0.04 1.67 1.80 1bwyA14 ARG 126 HG3 -0.13 0.05 -0.23 -0.04 1.67 1.32 1bwyA14 ARG 126 HD2 0.02 -0.02 -0.07 -0.04 3.22 3.11 1bwyA14 ARG 126 HD3 0.10 -0.00 -0.04 -0.04 3.22 3.24 1bwyA14 THR 127 H -0.21 0.67 0.34 -0.55 8.28 8.53 1bwyA14 THR 127 HA 0.10 0.20 0.55 -0.75 4.39 4.49 1bwyA14 THR 127 HB 0.01 0.01 0.12 -0.04 4.32 4.41 1bwyA14 THR 127 HG23 -0.02 -0.05 -0.08 -0.04 1.22 1.03 1bwyA14 TYR 128 H 0.27 0.81 0.34 -0.55 8.29 9.16 1bwyA14 TYR 128 HA 0.13 0.24 0.80 -0.75 4.56 4.97 1bwyA14 TYR 128 HB2 0.15 0.02 -0.05 -0.04 3.06 3.14 1bwyA14 TYR 128 HB3 0.27 -0.07 -0.43 -0.04 2.98 2.71 1bwyA14 TYR 128 HD2 0.08 0.06 -0.25 -0.04 7.15 7.00 1bwyA14 TYR 128 HE2 0.06 0.03 -0.22 -0.04 6.85 6.68 1bwyA14 GLU 129 H 0.24 0.70 0.34 -0.55 8.60 9.34 1bwyA14 GLU 129 HA 0.27 0.17 0.92 -0.75 4.29 4.89 1bwyA14 GLU 129 HB2 0.11 -0.03 0.05 -0.04 2.09 2.17 1bwyA14 GLU 129 HB3 0.10 0.03 0.14 -0.04 1.99 2.21 1bwyA14 GLU 129 HG2 0.07 0.03 -0.03 -0.04 2.34 2.37 1bwyA14 GLU 129 HG3 0.10 0.13 0.15 -0.04 2.34 2.68 1bwyA14 LYS 130 H 0.19 0.28 0.16 -0.55 8.42 8.49 1bwyA14 LYS 130 HA -0.33 0.14 0.49 -0.75 4.32 3.87 1bwyA14 LYS 130 HB2 -0.44 0.01 0.04 -0.04 1.87 1.44 1bwyA14 LYS 130 HB3 -0.12 0.02 0.19 -0.04 1.79 1.83 1bwyA14 LYS 130 HG2 -0.32 0.12 -0.06 -0.04 1.46 1.16 1bwyA14 LYS 130 HG3 -0.78 -0.04 -0.02 -0.04 1.46 0.58 1bwyA14 LYS 130 HD2 -1.39 0.02 -0.07 -0.04 1.69 0.21 1bwyA14 LYS 130 HD3 -0.30 -0.02 -0.02 -0.04 1.68 1.29 1bwyA14 LYS 130 HE2 -0.47 -0.18 0.06 -0.04 2.99 2.36 1bwyA14 LYS 130 HE3 -0.26 0.07 0.02 -0.04 2.99 2.78 1bwyA14 GLN 131 H -0.05 0.36 0.48 -0.55 8.47 8.71 1bwyA14 GLN 131 HA -0.04 0.05 0.39 -0.75 4.36 4.02 1bwyA14 GLN 131 HB2 -0.02 -0.01 0.07 -0.04 2.15 2.15 1bwyA14 GLN 131 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 1bwyA14 GLN 131 HG2 -0.05 0.08 -0.05 -0.04 2.40 2.33 1bwyA14 GLN 131 HG3 -0.06 -0.01 -0.16 -0.04 2.39 2.12 1bwyA14 GLN 131 HE21 -0.01 0.00 -0.04 -0.04 6.97 6.88 1bwyA14 GLN 131 HE22 0.00 0.01 -0.04 -0.04 7.69 7.62 1bwyA14 ALA 132 H -0.21 0.30 -0.15 -0.55 8.40 7.80 1bwyA14 ALA 132 HA -0.10 0.08 0.33 -0.75 4.34 3.89 1bwyA14 ALA 132 HB3 -0.21 -0.01 0.11 -0.04 1.41 1.25