============================================================================= 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 7.424 -8.557 -5.315 -99.200 -91.000 TRP 8 1.040 10.914 -1.074 -3.946 -99.200 -91.000 TRP6 8 1.020 12.114 -2.312 -5.610 -99.200 -91.000 PHE 16 1.000 -1.548 6.261 -8.436 -99.200 -91.000 TYR 19 0.840 -6.949 2.691 -11.195 -99.200 -91.000 PHE 27 1.000 -7.947 12.280 -1.980 -99.200 -91.000 PHE 57 1.000 1.620 17.120 -0.601 -99.200 -91.000 PHE 64 1.000 1.181 -6.968 0.484 -99.200 -91.000 PHE 70 1.000 -4.621 -7.419 2.383 -99.200 -91.000 HIS 93 0.900 -3.533 -5.134 -3.600 -99.200 -91.000 TRP 97 1.040 -15.003 -1.693 -5.689 -99.200 -91.000 TRP6 97 1.020 -12.730 -1.520 -6.417 -99.200 -91.000 HIS 119 0.900 -12.348 0.415 -11.740 -99.200 -91.000 TYR 128 0.840 6.289 2.484 -6.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bwyA9 VAL 1 HA 0.24 0.02 0.13 -0.75 4.13 3.77 1bwyA9 VAL 1 HB 0.07 0.05 0.03 -0.04 2.12 2.23 1bwyA9 VAL 1 HG13 0.03 0.01 0.04 -0.04 0.97 1.01 1bwyA9 VAL 1 HG23 0.06 0.02 -0.09 -0.04 0.95 0.90 1bwyA9 ASP 2 H -0.01 0.22 0.09 -0.55 8.40 8.15 1bwyA9 ASP 2 HA 0.01 0.05 0.35 -0.75 4.63 4.28 1bwyA9 ASP 2 HB2 -0.04 0.02 0.09 -0.04 2.71 2.73 1bwyA9 ASP 2 HB3 -0.00 0.03 0.05 -0.04 2.70 2.74 1bwyA9 ALA 3 H -0.29 0.16 -0.33 -0.55 8.40 7.39 1bwyA9 ALA 3 HA -0.19 0.04 0.29 -0.75 4.34 3.73 1bwyA9 ALA 3 HB3 -0.95 0.01 0.05 -0.04 1.41 0.49 1bwyA9 PHE 4 H -0.32 0.56 -0.57 -0.55 8.34 7.45 1bwyA9 PHE 4 HA 0.02 0.12 0.62 -0.75 4.62 4.63 1bwyA9 PHE 4 HB2 0.03 0.10 -0.06 -0.04 3.15 3.19 1bwyA9 PHE 4 HB3 0.02 -0.07 -0.02 -0.04 3.06 2.94 1bwyA9 PHE 4 HD2 -0.09 0.06 -0.16 -0.04 7.28 7.05 1bwyA9 PHE 4 HE2 -0.05 0.00 -0.18 -0.04 7.38 7.10 1bwyA9 PHE 4 HZ -0.02 0.05 -0.00 -0.04 7.32 7.31 1bwyA9 VAL 5 H 0.28 0.52 -0.14 -0.55 8.24 8.35 1bwyA9 VAL 5 HA 0.15 0.00 0.76 -0.75 4.13 4.29 1bwyA9 VAL 5 HB 0.08 0.15 0.27 -0.04 2.12 2.57 1bwyA9 VAL 5 HG13 0.01 -0.03 0.01 -0.04 0.97 0.91 1bwyA9 VAL 5 HG23 0.07 -0.00 -0.14 -0.04 0.95 0.83 1bwyA9 GLY 6 H 0.21 0.81 0.35 -0.55 8.43 9.26 1bwyA9 GLY 6 HA2 -0.04 -0.03 0.28 -0.51 4.01 3.71 1bwyA9 GLY 6 HA3 -0.23 0.07 0.78 -0.51 4.01 4.12 1bwyA9 THR 7 H -0.21 0.52 0.22 -0.55 8.28 8.26 1bwyA9 THR 7 HA 0.03 0.19 0.94 -0.75 4.39 4.80 1bwyA9 THR 7 HB -0.11 -0.12 -0.06 -0.04 4.32 3.99 1bwyA9 THR 7 HG23 0.04 -0.00 -0.17 -0.04 1.22 1.04 1bwyA9 TRP 8 H 0.25 0.76 0.36 -0.55 7.97 8.80 1bwyA9 TRP 8 HA 0.07 0.08 0.87 -0.75 4.62 4.89 1bwyA9 TRP 8 HB2 -0.03 -0.00 -0.03 -0.04 3.23 3.12 1bwyA9 TRP 8 HB3 0.17 -0.02 -0.24 -0.04 3.23 3.10 1bwyA9 TRP 8 HD1 -0.05 0.14 -0.03 -0.04 7.22 7.23 1bwyA9 TRP 8 HE1 0.01 0.11 -0.28 -0.04 10.20 9.99 1bwyA9 TRP 8 HE3 0.06 -0.06 -0.49 -0.04 7.59 7.06 1bwyA9 TRP 8 HZ2 -0.06 -0.08 -0.44 -0.04 7.44 6.82 1bwyA9 TRP 8 HZ3 0.00 -0.07 -0.13 -0.04 7.13 6.89 1bwyA9 TRP 8 HH2 -0.07 -0.03 -0.12 -0.04 7.19 6.93 1bwyA9 LYS 9 H 0.27 0.77 0.29 -0.55 8.42 9.20 1bwyA9 LYS 9 HA 0.19 0.06 0.88 -0.75 4.32 4.70 1bwyA9 LYS 9 HB2 0.06 0.17 0.04 -0.04 1.87 2.11 1bwyA9 LYS 9 HB3 0.08 -0.04 0.07 -0.04 1.79 1.86 1bwyA9 LYS 9 HG2 0.11 -0.12 0.12 -0.04 1.46 1.54 1bwyA9 LYS 9 HG3 0.05 0.03 -0.02 -0.04 1.46 1.47 1bwyA9 LYS 9 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1bwyA9 LYS 9 HD3 0.06 -0.05 -0.10 -0.04 1.68 1.55 1bwyA9 LYS 9 HE2 0.01 0.03 -0.06 -0.04 2.99 2.92 1bwyA9 LYS 9 HE3 0.05 0.00 -0.32 -0.04 2.99 2.68 1bwyA9 LEU 10 H 0.04 0.26 0.06 -0.55 8.37 8.17 1bwyA9 LEU 10 HA -0.62 0.06 0.82 -0.75 4.35 3.85 1bwyA9 LEU 10 HB2 -0.82 0.01 0.15 -0.04 1.64 0.93 1bwyA9 LEU 10 HB3 -0.23 0.03 0.13 -0.04 1.64 1.52 1bwyA9 LEU 10 HG -0.48 -0.01 0.14 -0.04 1.64 1.26 1bwyA9 LEU 10 HD13 -0.52 -0.04 0.03 -0.04 0.93 0.36 1bwyA9 LEU 10 HD23 -0.21 -0.03 -0.33 -0.04 0.89 0.28 1bwyA9 VAL 11 H -0.19 0.55 0.41 -0.55 8.24 8.45 1bwyA9 VAL 11 HA -0.06 0.22 0.78 -0.75 4.13 4.32 1bwyA9 VAL 11 HB -0.00 0.05 -0.11 -0.04 2.12 2.02 1bwyA9 VAL 11 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.89 1bwyA9 VAL 11 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.88 1bwyA9 ASP 12 H -0.08 0.07 0.30 -0.55 8.40 8.15 1bwyA9 ASP 12 HA -0.05 0.19 0.74 -0.75 4.63 4.76 1bwyA9 ASP 12 HB2 -0.02 0.07 0.07 -0.04 2.71 2.79 1bwyA9 ASP 12 HB3 -0.04 -0.12 0.02 -0.04 2.70 2.52 1bwyA9 SER 13 H -0.04 0.05 0.11 -0.55 8.46 8.04 1bwyA9 SER 13 HA -0.04 0.20 0.54 -0.75 4.49 4.44 1bwyA9 SER 13 HB2 -0.25 0.23 0.03 -0.04 3.95 3.93 1bwyA9 SER 13 HB3 -0.10 0.04 -0.01 -0.04 3.93 3.81 1bwyA9 LYS 14 H 0.02 0.45 0.25 -0.55 8.42 8.58 1bwyA9 LYS 14 HA 0.02 0.08 0.69 -0.75 4.32 4.35 1bwyA9 LYS 14 HB2 0.00 -0.03 0.14 -0.04 1.87 1.95 1bwyA9 LYS 14 HB3 0.00 -0.01 0.17 -0.04 1.79 1.91 1bwyA9 LYS 14 HG2 0.00 0.04 0.02 -0.04 1.46 1.49 1bwyA9 LYS 14 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 1bwyA9 LYS 14 HD2 0.00 0.03 0.05 -0.04 1.69 1.73 1bwyA9 LYS 14 HD3 0.01 -0.02 0.08 -0.04 1.68 1.71 1bwyA9 LYS 14 HE2 -0.00 0.05 0.01 -0.04 2.99 3.01 1bwyA9 LYS 14 HE3 -0.00 -0.07 0.01 -0.04 2.99 2.89 1bwyA9 ASN 15 H 0.03 0.17 0.29 -0.55 8.53 8.48 1bwyA9 ASN 15 HA 0.03 -0.03 0.38 -0.75 4.76 4.38 1bwyA9 ASN 15 HB2 -0.04 0.18 0.37 -0.04 2.88 3.35 1bwyA9 ASN 15 HB3 0.01 -0.03 0.24 -0.04 2.79 2.97 1bwyA9 ASN 15 HD21 -0.00 0.63 0.24 -0.04 7.03 7.85 1bwyA9 ASN 15 HD22 0.00 -0.06 0.02 -0.04 7.74 7.67 1bwyA9 PHE 16 H 0.14 0.12 -0.10 -0.55 8.34 7.94 1bwyA9 PHE 16 HA -0.08 0.18 0.37 -0.75 4.62 4.34 1bwyA9 PHE 16 HB2 -0.06 0.06 -0.24 -0.04 3.15 2.87 1bwyA9 PHE 16 HB3 -0.02 -0.02 0.03 -0.04 3.06 3.01 1bwyA9 PHE 16 HD2 -0.03 0.00 -0.27 -0.04 7.28 6.95 1bwyA9 PHE 16 HE2 0.03 0.01 -0.14 -0.04 7.38 7.24 1bwyA9 PHE 16 HZ 0.07 0.01 -0.12 -0.04 7.32 7.25 1bwyA9 ASP 17 H 0.20 0.05 0.01 -0.55 8.40 8.11 1bwyA9 ASP 17 HA 0.11 0.06 0.41 -0.75 4.63 4.45 1bwyA9 ASP 17 HB2 0.05 0.11 -0.04 -0.04 2.71 2.79 1bwyA9 ASP 17 HB3 0.07 0.08 0.05 -0.04 2.70 2.87 1bwyA9 ASP 18 H 0.04 -0.01 -0.32 -0.55 8.40 7.57 1bwyA9 ASP 18 HA 0.02 0.09 0.24 -0.75 4.63 4.23 1bwyA9 ASP 18 HB2 0.03 0.03 0.04 -0.04 2.71 2.77 1bwyA9 ASP 18 HB3 0.03 -0.14 0.06 -0.04 2.70 2.61 1bwyA9 TYR 19 H 0.04 0.40 -0.39 -0.55 8.29 7.79 1bwyA9 TYR 19 HA -0.09 0.01 -0.01 -0.75 4.56 3.71 1bwyA9 TYR 19 HB2 -0.27 0.14 0.12 -0.04 3.06 3.01 1bwyA9 TYR 19 HB3 -0.40 0.02 0.01 -0.04 2.98 2.57 1bwyA9 TYR 19 HD2 -0.18 -0.03 -0.16 -0.04 7.15 6.74 1bwyA9 TYR 19 HE2 -0.01 0.10 -0.24 -0.04 6.85 6.66 1bwyA9 MET 20 H -0.04 0.47 -0.17 -0.55 8.47 8.19 1bwyA9 MET 20 HA -0.20 -0.04 0.46 -0.75 4.52 3.98 1bwyA9 MET 20 HB2 -0.24 0.04 -0.39 -0.04 2.15 1.52 1bwyA9 MET 20 HB3 -0.08 -0.00 0.01 -0.04 2.03 1.92 1bwyA9 MET 20 HG2 -0.04 0.06 0.05 -0.04 2.63 2.66 1bwyA9 MET 20 HG3 -0.00 -0.04 0.06 -0.04 2.56 2.53 1bwyA9 MET 20 HE3 0.33 -0.03 -0.06 -0.04 2.10 2.30 1bwyA9 LYS 21 H -0.05 0.47 -0.31 -0.55 8.42 7.98 1bwyA9 LYS 21 HA -0.10 -0.02 0.34 -0.75 4.32 3.79 1bwyA9 LYS 21 HB2 -0.02 -0.02 0.01 -0.04 1.87 1.79 1bwyA9 LYS 21 HB3 -0.01 0.03 0.09 -0.04 1.79 1.85 1bwyA9 LYS 21 HG2 -0.04 -0.04 -0.05 -0.04 1.46 1.29 1bwyA9 LYS 21 HG3 -0.01 -0.06 -0.06 -0.04 1.46 1.30 1bwyA9 LYS 21 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.69 1bwyA9 LYS 21 HD3 -0.03 0.06 -0.02 -0.04 1.68 1.64 1bwyA9 LYS 21 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.87 1bwyA9 LYS 21 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.94 1bwyA9 SER 22 H -0.13 0.39 -0.51 -0.55 8.46 7.66 1bwyA9 SER 22 HA -0.05 0.02 0.47 -0.75 4.49 4.18 1bwyA9 SER 22 HB2 -0.00 0.12 -0.21 -0.04 3.95 3.81 1bwyA9 SER 22 HB3 -0.04 0.10 -0.26 -0.04 3.93 3.69 1bwyA9 LEU 23 H -0.24 0.70 0.13 -0.55 8.37 8.42 1bwyA9 LEU 23 HA -0.37 0.08 0.47 -0.75 4.35 3.76 1bwyA9 LEU 23 HB2 -0.40 -0.03 0.16 -0.04 1.64 1.33 1bwyA9 LEU 23 HB3 -0.60 -0.08 -0.02 -0.04 1.64 0.91 1bwyA9 LEU 23 HG -0.74 0.08 0.04 -0.04 1.64 0.98 1bwyA9 LEU 23 HD13 -0.82 -0.03 -0.15 -0.04 0.93 -0.11 1bwyA9 LEU 23 HD23 -0.98 -0.01 -0.02 -0.04 0.89 -0.16 1bwyA9 GLY 24 H -0.25 0.43 -0.01 -0.55 8.43 8.05 1bwyA9 GLY 24 HA2 -0.19 0.06 0.29 -0.51 4.01 3.66 1bwyA9 GLY 24 HA3 -0.26 0.15 0.69 -0.51 4.01 4.08 1bwyA9 VAL 25 H -0.31 0.14 -0.02 -0.55 8.24 7.51 1bwyA9 VAL 25 HA -0.33 0.13 0.29 -0.75 4.13 3.46 1bwyA9 VAL 25 HB -0.21 -0.02 0.04 -0.04 2.12 1.88 1bwyA9 VAL 25 HG13 -0.19 0.01 0.02 -0.04 0.97 0.77 1bwyA9 VAL 25 HG23 -0.03 -0.02 0.05 -0.04 0.95 0.91 1bwyA9 GLY 26 H -0.39 0.69 -0.23 -0.55 8.43 7.95 1bwyA9 GLY 26 HA2 -0.42 -0.02 0.22 -0.51 4.01 3.28 1bwyA9 GLY 26 HA3 -0.27 0.05 -0.03 -0.51 4.01 3.25 1bwyA9 PHE 27 H -0.04 0.31 0.20 -0.55 8.34 8.26 1bwyA9 PHE 27 HA -0.00 0.11 0.41 -0.75 4.62 4.39 1bwyA9 PHE 27 HB2 0.01 -0.13 0.09 -0.04 3.15 3.08 1bwyA9 PHE 27 HB3 0.00 0.22 0.18 -0.04 3.06 3.42 1bwyA9 PHE 27 HD2 0.01 -0.06 -0.07 -0.04 7.28 7.12 1bwyA9 PHE 27 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.26 1bwyA9 PHE 27 HZ 0.02 -0.09 -0.03 -0.04 7.32 7.17 1bwyA9 ALA 28 H 0.16 0.25 0.14 -0.55 8.40 8.40 1bwyA9 ALA 28 HA 0.07 0.11 0.34 -0.75 4.34 4.10 1bwyA9 ALA 28 HB3 0.03 0.04 0.09 -0.04 1.41 1.54 1bwyA9 THR 29 H 0.09 0.11 -0.45 -0.55 8.28 7.48 1bwyA9 THR 29 HA -0.12 0.07 0.17 -0.75 4.39 3.76 1bwyA9 THR 29 HB -0.26 0.04 0.05 -0.04 4.32 4.10 1bwyA9 THR 29 HG23 -0.19 0.02 -0.11 -0.04 1.22 0.91 1bwyA9 ARG 30 H 0.11 0.26 -0.29 -0.55 8.46 7.99 1bwyA9 ARG 30 HA 0.00 0.02 0.32 -0.75 4.34 3.93 1bwyA9 ARG 30 HB2 0.18 0.09 0.10 -0.04 1.90 2.23 1bwyA9 ARG 30 HB3 0.10 -0.00 0.02 -0.04 1.80 1.88 1bwyA9 ARG 30 HG2 0.24 0.06 -0.04 -0.04 1.67 1.89 1bwyA9 ARG 30 HG3 0.34 0.00 -0.16 -0.04 1.67 1.82 1bwyA9 ARG 30 HD2 0.07 -0.02 0.02 -0.04 3.22 3.24 1bwyA9 ARG 30 HD3 -0.00 -0.15 0.15 -0.04 3.22 3.17 1bwyA9 GLN 31 H -0.01 0.62 -0.17 -0.55 8.47 8.36 1bwyA9 GLN 31 HA -0.02 0.02 0.40 -0.75 4.36 4.01 1bwyA9 GLN 31 HB2 -0.03 0.05 0.05 -0.04 2.15 2.17 1bwyA9 GLN 31 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 1bwyA9 GLN 31 HG2 0.01 0.13 0.15 -0.04 2.40 2.65 1bwyA9 GLN 31 HG3 0.00 0.00 0.06 -0.04 2.39 2.41 1bwyA9 GLN 31 HE21 0.05 0.07 0.01 -0.04 6.97 7.06 1bwyA9 GLN 31 HE22 0.05 -0.12 -0.03 -0.04 7.69 7.54 1bwyA9 VAL 32 H -0.18 0.38 -0.28 -0.55 8.24 7.60 1bwyA9 VAL 32 HA -0.17 0.16 0.80 -0.75 4.13 4.17 1bwyA9 VAL 32 HB -0.67 0.05 0.14 -0.04 2.12 1.60 1bwyA9 VAL 32 HG13 -0.52 -0.00 -0.08 -0.04 0.97 0.33 1bwyA9 VAL 32 HG23 -0.15 -0.01 -0.04 -0.04 0.95 0.70 1bwyA9 GLY 33 H -0.31 0.57 0.14 -0.55 8.43 8.28 1bwyA9 GLY 33 HA2 -0.18 -0.03 0.29 -0.51 4.01 3.58 1bwyA9 GLY 33 HA3 -0.12 -0.01 0.28 -0.51 4.01 3.65 1bwyA9 ASN 34 H -0.08 0.64 -0.06 -0.55 8.53 8.49 1bwyA9 ASN 34 HA -0.12 0.05 0.33 -0.75 4.76 4.27 1bwyA9 ASN 34 HB2 -0.06 0.03 0.02 -0.04 2.88 2.83 1bwyA9 ASN 34 HB3 -0.06 -0.11 0.11 -0.04 2.79 2.69 1bwyA9 ASN 34 HD21 0.01 -0.09 0.04 -0.04 7.03 6.95 1bwyA9 ASN 34 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 1bwyA9 MET 35 H -0.07 0.08 -0.40 -0.55 8.47 7.53 1bwyA9 MET 35 HA -0.04 0.04 0.46 -0.75 4.52 4.23 1bwyA9 MET 35 HB2 -0.05 0.03 0.13 -0.04 2.15 2.22 1bwyA9 MET 35 HB3 -0.05 -0.01 0.04 -0.04 2.03 1.97 1bwyA9 MET 35 HG2 -0.03 -0.05 0.08 -0.04 2.63 2.59 1bwyA9 MET 35 HG3 -0.03 -0.05 0.08 -0.04 2.56 2.52 1bwyA9 MET 35 HE3 -0.01 -0.02 0.05 -0.04 2.10 2.08 1bwyA9 THR 36 H -0.06 0.31 -0.46 -0.55 8.28 7.52 1bwyA9 THR 36 HA 0.03 0.06 0.66 -0.75 4.39 4.39 1bwyA9 THR 36 HB 0.06 0.03 0.16 -0.04 4.32 4.53 1bwyA9 THR 36 HG23 0.19 -0.03 0.07 -0.04 1.22 1.41 1bwyA9 LYS 37 H 0.06 0.00 0.03 -0.55 8.42 7.96 1bwyA9 LYS 37 HA 0.00 0.27 0.65 -0.75 4.32 4.48 1bwyA9 LYS 37 HB2 0.04 -0.10 0.16 -0.04 1.87 1.93 1bwyA9 LYS 37 HB3 0.03 -0.04 0.15 -0.04 1.79 1.90 1bwyA9 LYS 37 HG2 0.01 0.15 0.06 -0.04 1.46 1.64 1bwyA9 LYS 37 HG3 0.02 -0.01 -0.43 -0.04 1.46 1.01 1bwyA9 LYS 37 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 1bwyA9 LYS 37 HD3 0.02 -0.07 -0.00 -0.04 1.68 1.59 1bwyA9 LYS 37 HE2 0.03 -0.05 0.04 -0.04 2.99 2.97 1bwyA9 LYS 37 HE3 0.02 0.06 0.03 -0.04 2.99 3.05 1bwyA9 PRO 38 HA 0.06 0.16 0.62 -0.51 4.44 4.77 1bwyA9 PRO 38 HB2 -0.04 -0.01 0.09 -0.04 2.28 2.28 1bwyA9 PRO 38 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.96 1bwyA9 PRO 38 HG2 -0.17 -0.00 0.07 -0.04 2.03 1.88 1bwyA9 PRO 38 HG3 -0.16 -0.02 -0.10 -0.04 2.03 1.71 1bwyA9 PRO 38 HD2 -0.06 0.25 -0.02 -0.04 3.68 3.81 1bwyA9 PRO 38 HD3 -0.03 0.27 -0.06 -0.04 3.65 3.78 1bwyA9 THR 39 H 0.08 0.58 0.58 -0.55 8.28 8.97 1bwyA9 THR 39 HA 0.20 0.05 0.72 -0.75 4.39 4.60 1bwyA9 THR 39 HB 0.08 -0.00 0.23 -0.04 4.32 4.59 1bwyA9 THR 39 HG23 0.09 -0.01 -0.05 -0.04 1.22 1.21 1bwyA9 THR 40 H 0.27 0.75 0.38 -0.55 8.28 9.13 1bwyA9 THR 40 HA 0.14 0.20 1.03 -0.75 4.39 4.99 1bwyA9 THR 40 HB -0.03 -0.02 0.01 -0.04 4.32 4.24 1bwyA9 THR 40 HG23 0.04 0.00 -0.28 -0.04 1.22 0.94 1bwyA9 ILE 41 H 0.11 0.75 0.33 -0.55 8.25 8.89 1bwyA9 ILE 41 HA 0.13 0.09 0.76 -0.75 4.18 4.42 1bwyA9 ILE 41 HB 0.07 0.07 0.21 -0.04 1.89 2.21 1bwyA9 ILE 41 HG12 0.03 0.02 -0.03 -0.04 1.49 1.47 1bwyA9 ILE 41 HG13 0.06 -0.04 -0.02 -0.04 1.21 1.16 1bwyA9 ILE 41 HG23 0.06 -0.01 -0.23 -0.04 0.93 0.71 1bwyA9 ILE 41 HD13 0.03 -0.00 -0.03 -0.04 0.88 0.83 1bwyA9 ILE 42 H 0.27 0.75 0.19 -0.55 8.25 8.91 1bwyA9 ILE 42 HA 0.15 0.20 0.81 -0.75 4.18 4.58 1bwyA9 ILE 42 HB 0.45 0.06 0.08 -0.04 1.89 2.44 1bwyA9 ILE 42 HG12 0.05 -0.02 -0.12 -0.04 1.49 1.36 1bwyA9 ILE 42 HG13 0.17 -0.00 -0.43 -0.04 1.21 0.91 1bwyA9 ILE 42 HG23 0.18 -0.00 -0.07 -0.04 0.93 1.00 1bwyA9 ILE 42 HD13 -0.44 -0.01 -0.12 -0.04 0.88 0.28 1bwyA9 GLU 43 H 0.07 0.69 0.27 -0.55 8.60 9.09 1bwyA9 GLU 43 HA 0.08 0.10 0.98 -0.75 4.29 4.71 1bwyA9 GLU 43 HB2 0.05 -0.01 -0.15 -0.04 2.09 1.94 1bwyA9 GLU 43 HB3 0.02 -0.04 0.03 -0.04 1.99 1.97 1bwyA9 GLU 43 HG2 0.01 0.02 -0.30 -0.04 2.34 2.02 1bwyA9 GLU 43 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1bwyA9 VAL 44 H 0.05 0.18 0.11 -0.55 8.24 8.03 1bwyA9 VAL 44 HA -0.04 0.14 0.76 -0.75 4.13 4.23 1bwyA9 VAL 44 HB 0.02 0.10 -0.02 -0.04 2.12 2.18 1bwyA9 VAL 44 HG13 0.12 0.06 -0.16 -0.04 0.97 0.95 1bwyA9 VAL 44 HG23 0.04 -0.03 0.07 -0.04 0.95 0.99 1bwyA9 ASN 45 H -0.08 0.44 0.04 -0.55 8.53 8.38 1bwyA9 ASN 45 HA -0.03 0.08 0.50 -0.75 4.76 4.55 1bwyA9 ASN 45 HB2 -0.05 0.02 -0.07 -0.04 2.88 2.74 1bwyA9 ASN 45 HB3 -0.08 -0.07 -0.05 -0.04 2.79 2.55 1bwyA9 ASN 45 HD21 -0.04 0.00 -0.06 -0.04 7.03 6.89 1bwyA9 ASN 45 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.64 1bwyA9 GLY 46 H -0.02 0.63 -0.10 -0.55 8.43 8.39 1bwyA9 GLY 46 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 1bwyA9 GLY 46 HA3 -0.02 -0.01 0.37 -0.51 4.01 3.84 1bwyA9 ASP 47 H -0.04 0.26 0.43 -0.55 8.40 8.51 1bwyA9 ASP 47 HA -0.03 0.13 0.68 -0.75 4.63 4.65 1bwyA9 ASP 47 HB2 -0.02 0.01 0.08 -0.04 2.71 2.73 1bwyA9 ASP 47 HB3 -0.03 -0.04 0.12 -0.04 2.70 2.71 1bwyA9 THR 48 H -0.07 0.45 0.05 -0.55 8.28 8.16 1bwyA9 THR 48 HA -0.17 0.12 0.70 -0.75 4.39 4.29 1bwyA9 THR 48 HB -0.13 -0.03 0.00 -0.04 4.32 4.12 1bwyA9 THR 48 HG23 -0.13 0.03 -0.01 -0.04 1.22 1.07 1bwyA9 VAL 49 H -0.44 0.76 0.40 -0.55 8.24 8.41 1bwyA9 VAL 49 HA -0.23 0.10 0.91 -0.75 4.13 4.15 1bwyA9 VAL 49 HB -0.30 0.05 -0.16 -0.04 2.12 1.66 1bwyA9 VAL 49 HG13 -1.27 -0.04 -0.19 -0.04 0.97 -0.57 1bwyA9 VAL 49 HG23 -0.27 0.02 -0.19 -0.04 0.95 0.46 1bwyA9 ILE 50 H -0.13 0.74 0.35 -0.55 8.25 8.66 1bwyA9 ILE 50 HA -0.02 0.21 1.10 -0.75 4.18 4.70 1bwyA9 ILE 50 HB -0.06 -0.04 -0.07 -0.04 1.89 1.68 1bwyA9 ILE 50 HG12 0.04 0.02 -0.28 -0.04 1.49 1.23 1bwyA9 ILE 50 HG13 0.03 0.06 -0.27 -0.04 1.21 0.98 1bwyA9 ILE 50 HG23 -0.01 0.02 -0.00 -0.04 0.93 0.90 1bwyA9 ILE 50 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 1bwyA9 ILE 51 H 0.19 0.78 0.39 -0.55 8.25 9.06 1bwyA9 ILE 51 HA 0.14 0.28 1.01 -0.75 4.18 4.85 1bwyA9 ILE 51 HB 0.27 -0.01 -0.01 -0.04 1.89 2.10 1bwyA9 ILE 51 HG12 0.09 -0.05 -0.21 -0.04 1.49 1.28 1bwyA9 ILE 51 HG13 0.08 0.11 -0.01 -0.04 1.21 1.35 1bwyA9 ILE 51 HG23 0.12 0.01 0.02 -0.04 0.93 1.04 1bwyA9 ILE 51 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.76 1bwyA9 LYS 52 H 0.10 0.82 0.23 -0.55 8.42 9.01 1bwyA9 LYS 52 HA 0.07 0.24 1.02 -0.75 4.32 4.91 1bwyA9 LYS 52 HB2 0.06 -0.01 -0.08 -0.04 1.87 1.80 1bwyA9 LYS 52 HB3 0.07 -0.02 0.11 -0.04 1.79 1.91 1bwyA9 LYS 52 HG2 0.06 -0.05 -0.09 -0.04 1.46 1.34 1bwyA9 LYS 52 HG3 0.05 0.06 -0.09 -0.04 1.46 1.44 1bwyA9 LYS 52 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 1bwyA9 LYS 52 HD3 0.03 -0.00 -0.07 -0.04 1.68 1.60 1bwyA9 LYS 52 HE2 0.04 0.01 -0.05 -0.04 2.99 2.94 1bwyA9 LYS 52 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.88 1bwyA9 THR 53 H 0.08 0.63 0.32 -0.55 8.28 8.77 1bwyA9 THR 53 HA 0.11 0.21 1.00 -0.75 4.39 4.96 1bwyA9 THR 53 HB 0.11 -0.04 0.03 -0.04 4.32 4.39 1bwyA9 THR 53 HG23 0.10 -0.01 -0.05 -0.04 1.22 1.22 1bwyA9 GLN 54 H 0.10 0.86 0.39 -0.55 8.47 9.27 1bwyA9 GLN 54 HA 0.05 0.03 0.79 -0.75 4.36 4.48 1bwyA9 GLN 54 HB2 0.07 0.07 0.13 -0.04 2.15 2.38 1bwyA9 GLN 54 HB3 0.04 -0.04 -0.04 -0.04 2.02 1.94 1bwyA9 GLN 54 HG2 0.04 -0.02 -0.14 -0.04 2.40 2.24 1bwyA9 GLN 54 HG3 0.06 -0.00 -0.65 -0.04 2.39 1.76 1bwyA9 GLN 54 HE21 0.08 0.45 0.11 -0.04 6.97 7.57 1bwyA9 GLN 54 HE22 0.07 -0.07 -0.03 -0.04 7.69 7.61 1bwyA9 SER 55 H 0.04 0.38 0.13 -0.55 8.46 8.47 1bwyA9 SER 55 HA 0.04 0.06 0.25 -0.75 4.49 4.09 1bwyA9 SER 55 HB2 0.11 0.19 0.02 -0.04 3.95 4.23 1bwyA9 SER 55 HB3 0.21 -0.19 0.06 -0.04 3.93 3.97 1bwyA9 THR 56 H -0.09 0.16 0.10 -0.55 8.28 7.90 1bwyA9 THR 56 HA -0.12 0.12 0.42 -0.75 4.39 4.05 1bwyA9 THR 56 HB -0.39 0.07 -0.01 -0.04 4.32 3.95 1bwyA9 THR 56 HG23 -0.14 0.02 0.04 -0.04 1.22 1.10 1bwyA9 PHE 57 H -0.53 0.03 -0.08 -0.55 8.34 7.21 1bwyA9 PHE 57 HA -0.06 0.05 0.33 -0.75 4.62 4.19 1bwyA9 PHE 57 HB2 -0.04 0.02 -0.03 -0.04 3.15 3.07 1bwyA9 PHE 57 HB3 -0.08 -0.02 -0.02 -0.04 3.06 2.90 1bwyA9 PHE 57 HD2 -0.04 0.01 0.02 -0.04 7.28 7.22 1bwyA9 PHE 57 HE2 -0.02 0.04 -0.02 -0.04 7.38 7.34 1bwyA9 PHE 57 HZ -0.01 0.05 -0.02 -0.04 7.32 7.29 1bwyA9 LYS 58 H 0.07 0.15 -0.67 -0.55 8.42 7.42 1bwyA9 LYS 58 HA 0.02 0.08 0.29 -0.75 4.32 3.96 1bwyA9 LYS 58 HB2 0.05 -0.01 -0.01 -0.04 1.87 1.86 1bwyA9 LYS 58 HB3 -0.01 0.18 0.14 -0.04 1.79 2.06 1bwyA9 LYS 58 HG2 0.09 -0.13 -0.24 -0.04 1.46 1.14 1bwyA9 LYS 58 HG3 0.09 0.02 -0.20 -0.04 1.46 1.34 1bwyA9 LYS 58 HD2 -0.05 -0.02 -0.18 -0.04 1.69 1.41 1bwyA9 LYS 58 HD3 0.12 -0.04 -0.14 -0.04 1.68 1.58 1bwyA9 LYS 58 HE2 0.29 -0.02 -0.06 -0.04 2.99 3.16 1bwyA9 LYS 58 HE3 0.16 0.00 -0.09 -0.04 2.99 3.02 1bwyA9 ASN 59 H 0.03 0.27 0.19 -0.55 8.53 8.48 1bwyA9 ASN 59 HA 0.06 0.15 0.62 -0.75 4.76 4.84 1bwyA9 ASN 59 HB2 0.04 0.14 0.21 -0.04 2.88 3.22 1bwyA9 ASN 59 HB3 0.03 -0.19 0.09 -0.04 2.79 2.69 1bwyA9 ASN 59 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.94 1bwyA9 ASN 59 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.65 1bwyA9 THR 60 H 0.07 0.62 0.32 -0.55 8.28 8.74 1bwyA9 THR 60 HA 0.05 0.09 0.61 -0.75 4.39 4.39 1bwyA9 THR 60 HB 0.07 0.04 -0.02 -0.04 4.32 4.37 1bwyA9 THR 60 HG23 0.07 -0.01 -0.11 -0.04 1.22 1.13 1bwyA9 GLU 61 H 0.06 0.24 0.16 -0.55 8.60 8.51 1bwyA9 GLU 61 HA 0.07 0.29 1.04 -0.75 4.29 4.93 1bwyA9 GLU 61 HB2 0.04 -0.01 -0.03 -0.04 2.09 2.05 1bwyA9 GLU 61 HB3 0.04 -0.02 0.15 -0.04 1.99 2.13 1bwyA9 GLU 61 HG2 0.04 -0.02 -0.18 -0.04 2.34 2.13 1bwyA9 GLU 61 HG3 0.04 0.05 -0.04 -0.04 2.34 2.35 1bwyA9 ILE 62 H 0.09 0.77 0.38 -0.55 8.25 8.93 1bwyA9 ILE 62 HA 0.07 0.09 0.76 -0.75 4.18 4.35 1bwyA9 ILE 62 HB 0.11 -0.03 0.02 -0.04 1.89 1.95 1bwyA9 ILE 62 HG12 0.14 -0.02 0.02 -0.04 1.49 1.59 1bwyA9 ILE 62 HG13 0.09 0.18 0.01 -0.04 1.21 1.46 1bwyA9 ILE 62 HG23 0.16 0.00 -0.04 -0.04 0.93 1.02 1bwyA9 ILE 62 HD13 0.09 -0.04 -0.26 -0.04 0.88 0.63 1bwyA9 SER 63 H 0.01 0.19 0.22 -0.55 8.46 8.34 1bwyA9 SER 63 HA -0.02 0.21 1.10 -0.75 4.49 5.03 1bwyA9 SER 63 HB2 -0.12 0.04 0.07 -0.04 3.95 3.91 1bwyA9 SER 63 HB3 -0.05 -0.03 0.04 -0.04 3.93 3.84 1bwyA9 PHE 64 H -0.42 0.81 0.45 -0.55 8.34 8.62 1bwyA9 PHE 64 HA -0.68 0.09 0.56 -0.75 4.62 3.84 1bwyA9 PHE 64 HB2 -0.72 -0.02 0.08 -0.04 3.15 2.46 1bwyA9 PHE 64 HB3 -1.35 0.11 -0.24 -0.04 3.06 1.55 1bwyA9 PHE 64 HD2 -0.21 -0.01 -0.33 -0.04 7.28 6.69 1bwyA9 PHE 64 HE2 -0.15 -0.01 -0.24 -0.04 7.38 6.93 1bwyA9 PHE 64 HZ -0.14 0.02 -0.21 -0.04 7.32 6.94 1bwyA9 LYS 65 H -0.03 0.28 0.18 -0.55 8.42 8.30 1bwyA9 LYS 65 HA -0.22 0.15 0.82 -0.75 4.32 4.32 1bwyA9 LYS 65 HB2 -0.02 -0.02 -0.05 -0.04 1.87 1.74 1bwyA9 LYS 65 HB3 -0.06 0.10 -0.00 -0.04 1.79 1.79 1bwyA9 LYS 65 HG2 -0.14 0.09 -0.27 -0.04 1.46 1.09 1bwyA9 LYS 65 HG3 -0.10 -0.05 -0.26 -0.04 1.46 1.00 1bwyA9 LYS 65 HD2 -0.06 -0.01 -0.10 -0.04 1.69 1.48 1bwyA9 LYS 65 HD3 -0.03 0.01 -0.08 -0.04 1.68 1.54 1bwyA9 LYS 65 HE2 -0.03 0.02 -0.09 -0.04 2.99 2.85 1bwyA9 LYS 65 HE3 -0.07 0.11 -0.14 -0.04 2.99 2.85 1bwyA9 LEU 66 H -0.09 0.27 0.02 -0.55 8.37 8.02 1bwyA9 LEU 66 HA 0.03 0.06 0.14 -0.75 4.35 3.83 1bwyA9 LEU 66 HB2 -0.02 -0.04 -0.01 -0.04 1.64 1.53 1bwyA9 LEU 66 HB3 -0.09 0.02 -0.06 -0.04 1.64 1.47 1bwyA9 LEU 66 HG -0.03 0.01 0.02 -0.04 1.64 1.60 1bwyA9 LEU 66 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 1bwyA9 LEU 66 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.74 1bwyA9 GLY 67 H 0.05 0.49 -0.09 -0.55 8.43 8.33 1bwyA9 GLY 67 HA2 0.04 0.04 0.46 -0.51 4.01 4.04 1bwyA9 GLY 67 HA3 0.02 0.02 0.59 -0.51 4.01 4.14 1bwyA9 VAL 68 H 0.09 0.46 0.44 -0.55 8.24 8.67 1bwyA9 VAL 68 HA 0.06 0.11 0.79 -0.75 4.13 4.34 1bwyA9 VAL 68 HB 0.08 -0.08 0.05 -0.04 2.12 2.13 1bwyA9 VAL 68 HG13 0.11 -0.00 -0.05 -0.04 0.97 0.98 1bwyA9 VAL 68 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.71 1bwyA9 GLU 69 H 0.09 0.19 0.25 -0.55 8.60 8.58 1bwyA9 GLU 69 HA 0.10 0.30 1.08 -0.75 4.29 5.02 1bwyA9 GLU 69 HB2 0.03 -0.03 0.06 -0.04 2.09 2.10 1bwyA9 GLU 69 HB3 0.03 -0.01 0.08 -0.04 1.99 2.05 1bwyA9 GLU 69 HG2 -0.05 0.04 -0.12 -0.04 2.34 2.17 1bwyA9 GLU 69 HG3 -0.05 -0.01 -0.30 -0.04 2.34 1.95 1bwyA9 PHE 70 H -0.19 0.78 0.42 -0.55 8.34 8.79 1bwyA9 PHE 70 HA 0.02 0.08 0.67 -0.75 4.62 4.65 1bwyA9 PHE 70 HB2 0.03 0.03 0.17 -0.04 3.15 3.34 1bwyA9 PHE 70 HB3 0.03 -0.01 -0.04 -0.04 3.06 3.00 1bwyA9 PHE 70 HD2 0.03 0.08 -0.06 -0.04 7.28 7.28 1bwyA9 PHE 70 HE2 -0.11 -0.05 -0.12 -0.04 7.38 7.05 1bwyA9 PHE 70 HZ -0.45 -0.04 -0.15 -0.04 7.32 6.64 1bwyA9 ASP 71 H 0.11 0.12 0.21 -0.55 8.40 8.29 1bwyA9 ASP 71 HA -0.11 0.21 0.96 -0.75 4.63 4.94 1bwyA9 ASP 71 HB2 0.02 -0.04 0.13 -0.04 2.71 2.78 1bwyA9 ASP 71 HB3 0.05 -0.04 0.14 -0.04 2.70 2.81 1bwyA9 GLU 72 H -0.09 0.83 0.37 -0.55 8.60 9.17 1bwyA9 GLU 72 HA 0.09 0.12 0.75 -0.75 4.29 4.50 1bwyA9 GLU 72 HB2 -0.37 0.03 -0.22 -0.04 2.09 1.50 1bwyA9 GLU 72 HB3 -0.10 -0.03 -0.12 -0.04 1.99 1.70 1bwyA9 GLU 72 HG2 0.08 0.04 -0.10 -0.04 2.34 2.32 1bwyA9 GLU 72 HG3 0.20 0.01 0.05 -0.04 2.34 2.56 1bwyA9 THR 73 H 0.06 0.28 0.18 -0.55 8.28 8.25 1bwyA9 THR 73 HA -0.00 0.38 0.61 -0.75 4.39 4.62 1bwyA9 THR 73 HB 0.01 0.04 -0.23 -0.04 4.32 4.11 1bwyA9 THR 73 HG23 0.03 0.01 -0.14 -0.04 1.22 1.08 1bwyA9 THR 74 H -0.01 0.15 0.05 -0.55 8.28 7.92 1bwyA9 THR 74 HA 0.05 0.24 0.62 -0.75 4.39 4.54 1bwyA9 THR 74 HB 0.02 0.15 -0.14 -0.04 4.32 4.31 1bwyA9 THR 74 HG23 -0.09 0.02 -0.06 -0.04 1.22 1.05 1bwyA9 ALA 75 H 0.08 0.22 0.11 -0.55 8.40 8.27 1bwyA9 ALA 75 HA 0.08 0.12 0.09 -0.75 4.34 3.88 1bwyA9 ALA 75 HB3 0.22 0.04 0.08 -0.04 1.41 1.70 1bwyA9 ASP 76 H 0.00 -0.01 -0.36 -0.55 8.40 7.48 1bwyA9 ASP 76 HA 0.02 0.20 0.65 -0.75 4.63 4.75 1bwyA9 ASP 76 HB2 -0.08 0.10 0.08 -0.04 2.71 2.77 1bwyA9 ASP 76 HB3 -0.08 0.01 -0.01 -0.04 2.70 2.57 1bwyA9 ASP 77 H 0.00 0.47 -0.18 -0.55 8.40 8.14 1bwyA9 ASP 77 HA -0.01 0.08 0.24 -0.75 4.63 4.19 1bwyA9 ASP 77 HB2 0.00 0.02 -0.02 -0.04 2.71 2.67 1bwyA9 ASP 77 HB3 -0.01 0.10 0.16 -0.04 2.70 2.91 1bwyA9 ARG 78 H -0.08 -0.06 -0.37 -0.55 8.46 7.40 1bwyA9 ARG 78 HA -0.12 0.19 0.63 -0.75 4.34 4.28 1bwyA9 ARG 78 HB2 -0.19 -0.16 0.06 -0.04 1.90 1.57 1bwyA9 ARG 78 HB3 -0.29 0.06 -0.02 -0.04 1.80 1.51 1bwyA9 ARG 78 HG2 -0.19 0.07 -0.12 -0.04 1.67 1.39 1bwyA9 ARG 78 HG3 -0.30 -0.10 -0.08 -0.04 1.67 1.14 1bwyA9 ARG 78 HD2 -0.30 0.04 -0.02 -0.04 3.22 2.90 1bwyA9 ARG 78 HD3 -0.32 0.05 -0.01 -0.04 3.22 2.91 1bwyA9 LYS 79 H -0.04 0.54 0.08 -0.55 8.42 8.45 1bwyA9 LYS 79 HA -0.01 0.09 0.59 -0.75 4.32 4.24 1bwyA9 LYS 79 HB2 -0.01 0.06 0.12 -0.04 1.87 2.00 1bwyA9 LYS 79 HB3 -0.00 -0.01 0.23 -0.04 1.79 1.96 1bwyA9 LYS 79 HG2 0.01 0.04 -0.06 -0.04 1.46 1.41 1bwyA9 LYS 79 HG3 0.01 -0.03 -0.07 -0.04 1.46 1.33 1bwyA9 LYS 79 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 1bwyA9 LYS 79 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1bwyA9 LYS 79 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 1bwyA9 LYS 79 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.92 1bwyA9 VAL 80 H -0.00 0.62 0.43 -0.55 8.24 8.74 1bwyA9 VAL 80 HA 0.11 0.13 0.77 -0.75 4.13 4.38 1bwyA9 VAL 80 HB 0.30 0.03 -0.17 -0.04 2.12 2.24 1bwyA9 VAL 80 HG13 -0.00 0.04 -0.27 -0.04 0.97 0.69 1bwyA9 VAL 80 HG23 0.05 0.01 -0.27 -0.04 0.95 0.69 1bwyA9 LYS 81 H 0.05 0.73 0.41 -0.55 8.42 9.06 1bwyA9 LYS 81 HA -0.13 0.16 1.02 -0.75 4.32 4.61 1bwyA9 LYS 81 HB2 -0.02 0.09 0.21 -0.04 1.87 2.11 1bwyA9 LYS 81 HB3 -0.06 -0.07 0.03 -0.04 1.79 1.65 1bwyA9 LYS 81 HG2 -0.03 -0.03 -0.02 -0.04 1.46 1.34 1bwyA9 LYS 81 HG3 -0.06 -0.01 -0.08 -0.04 1.46 1.27 1bwyA9 LYS 81 HD2 -0.01 -0.05 -0.07 -0.04 1.69 1.52 1bwyA9 LYS 81 HD3 -0.04 0.06 -0.00 -0.04 1.68 1.66 1bwyA9 LYS 81 HE2 0.01 0.00 -0.13 -0.04 2.99 2.83 1bwyA9 LYS 81 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.91 1bwyA9 SER 82 H -0.44 0.82 0.37 -0.55 8.46 8.67 1bwyA9 SER 82 HA -0.03 0.14 1.02 -0.75 4.49 4.86 1bwyA9 SER 82 HB2 -1.21 0.06 0.03 -0.04 3.95 2.79 1bwyA9 SER 82 HB3 -0.46 0.00 -0.09 -0.04 3.93 3.34 1bwyA9 ILE 83 H 0.06 0.78 0.37 -0.55 8.25 8.91 1bwyA9 ILE 83 HA 0.11 0.31 1.20 -0.75 4.18 5.04 1bwyA9 ILE 83 HB 0.03 -0.05 0.00 -0.04 1.89 1.83 1bwyA9 ILE 83 HG12 0.04 -0.06 -0.26 -0.04 1.49 1.17 1bwyA9 ILE 83 HG13 0.06 0.13 -0.23 -0.04 1.21 1.13 1bwyA9 ILE 83 HG23 -0.00 0.00 -0.02 -0.04 0.93 0.87 1bwyA9 ILE 83 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.71 1bwyA9 VAL 84 H 0.17 0.58 0.42 -0.55 8.24 8.86 1bwyA9 VAL 84 HA 0.10 0.32 1.15 -0.75 4.13 4.95 1bwyA9 VAL 84 HB 0.22 0.13 0.09 -0.04 2.12 2.52 1bwyA9 VAL 84 HG13 0.12 -0.01 -0.22 -0.04 0.97 0.83 1bwyA9 VAL 84 HG23 -0.12 -0.00 -0.17 -0.04 0.95 0.61 1bwyA9 THR 85 H 0.05 0.77 0.34 -0.55 8.28 8.89 1bwyA9 THR 85 HA 0.03 0.16 0.04 -0.75 4.39 3.87 1bwyA9 THR 85 HB 0.03 -0.02 -0.06 -0.04 4.32 4.23 1bwyA9 THR 85 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 1bwyA9 LEU 86 H 0.02 0.29 0.10 -0.55 8.37 8.24 1bwyA9 LEU 86 HA 0.03 0.21 0.98 -0.75 4.35 4.82 1bwyA9 LEU 86 HB2 0.02 -0.00 -0.03 -0.04 1.64 1.59 1bwyA9 LEU 86 HB3 0.04 0.01 0.07 -0.04 1.64 1.72 1bwyA9 LEU 86 HG 0.09 -0.01 -0.34 -0.04 1.64 1.34 1bwyA9 LEU 86 HD13 0.14 0.01 -0.12 -0.04 0.93 0.92 1bwyA9 LEU 86 HD23 0.09 -0.00 -0.62 -0.04 0.89 0.32 1bwyA9 ASP 87 H 0.04 0.76 0.20 -0.55 8.40 8.85 1bwyA9 ASP 87 HA 0.03 0.12 0.82 -0.75 4.63 4.84 1bwyA9 ASP 87 HB2 0.02 0.03 0.05 -0.04 2.71 2.78 1bwyA9 ASP 87 HB3 0.03 0.03 0.10 -0.04 2.70 2.81 1bwyA9 GLY 88 H 0.03 0.25 0.07 -0.55 8.43 8.23 1bwyA9 GLY 88 HA2 0.03 0.06 0.37 -0.51 4.01 3.96 1bwyA9 GLY 88 HA3 0.03 0.03 0.33 -0.51 4.01 3.89 1bwyA9 GLY 89 H 0.05 0.34 0.51 -0.55 8.43 8.78 1bwyA9 GLY 89 HA2 0.07 0.16 0.59 -0.51 4.01 4.32 1bwyA9 GLY 89 HA3 0.05 -0.02 0.31 -0.51 4.01 3.84 1bwyA9 LYS 90 H 0.07 0.59 0.18 -0.55 8.42 8.71 1bwyA9 LYS 90 HA 0.12 0.22 0.78 -0.75 4.32 4.68 1bwyA9 LYS 90 HB2 0.05 -0.04 0.16 -0.04 1.87 2.00 1bwyA9 LYS 90 HB3 0.06 0.00 -0.09 -0.04 1.79 1.72 1bwyA9 LYS 90 HG2 0.05 0.03 -0.12 -0.04 1.46 1.37 1bwyA9 LYS 90 HG3 0.04 -0.05 0.09 -0.04 1.46 1.50 1bwyA9 LYS 90 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 1bwyA9 LYS 90 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1bwyA9 LYS 90 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1bwyA9 LYS 90 HE3 0.04 0.01 -0.11 -0.04 2.99 2.89 1bwyA9 LEU 91 H 0.17 0.78 0.33 -0.55 8.37 9.10 1bwyA9 LEU 91 HA -0.03 0.11 0.89 -0.75 4.35 4.57 1bwyA9 LEU 91 HB2 -0.55 0.00 0.04 -0.04 1.64 1.09 1bwyA9 LEU 91 HB3 -0.40 0.03 0.20 -0.04 1.64 1.43 1bwyA9 LEU 91 HG -0.15 0.04 -0.12 -0.04 1.64 1.36 1bwyA9 LEU 91 HD13 -0.71 -0.01 -0.14 -0.04 0.93 0.04 1bwyA9 LEU 91 HD23 -0.05 -0.01 -0.29 -0.04 0.89 0.50 1bwyA9 VAL 92 H 0.02 0.65 0.35 -0.55 8.24 8.71 1bwyA9 VAL 92 HA 0.04 0.09 0.81 -0.75 4.13 4.32 1bwyA9 VAL 92 HB 0.03 -0.02 -0.05 -0.04 2.12 2.04 1bwyA9 VAL 92 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 1bwyA9 VAL 92 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 1bwyA9 HIS 93 H 0.09 0.75 0.27 -0.55 8.41 8.98 1bwyA9 HIS 93 HA 0.00 0.19 0.94 -0.75 4.63 5.01 1bwyA9 HIS 93 HB2 -0.09 -0.04 -0.00 -0.04 3.26 3.08 1bwyA9 HIS 93 HB3 -0.04 0.13 0.21 -0.04 3.20 3.46 1bwyA9 HIS 93 HD2 -0.03 0.24 -0.34 -0.04 6.97 6.80 1bwyA9 HIS 93 HE1 -0.03 -0.02 -0.15 -0.04 7.75 7.50 1bwyA9 VAL 94 H 0.14 0.78 0.28 -0.55 8.24 8.89 1bwyA9 VAL 94 HA -0.05 0.19 1.10 -0.75 4.13 4.61 1bwyA9 VAL 94 HB 0.00 -0.07 -0.01 -0.04 2.12 2.01 1bwyA9 VAL 94 HG13 0.00 0.03 -0.00 -0.04 0.97 0.96 1bwyA9 VAL 94 HG23 -0.07 -0.01 -0.08 -0.04 0.95 0.75 1bwyA9 GLN 95 H -0.10 0.77 0.32 -0.55 8.47 8.92 1bwyA9 GLN 95 HA 0.02 0.17 1.03 -0.75 4.36 4.82 1bwyA9 GLN 95 HB2 -0.33 0.01 -0.24 -0.04 2.15 1.54 1bwyA9 GLN 95 HB3 -0.04 -0.00 0.08 -0.04 2.02 2.01 1bwyA9 GLN 95 HG2 0.35 -0.04 -0.22 -0.04 2.40 2.45 1bwyA9 GLN 95 HG3 0.12 0.06 -0.14 -0.04 2.39 2.40 1bwyA9 GLN 95 HE21 0.04 0.01 -0.18 -0.04 6.97 6.80 1bwyA9 GLN 95 HE22 0.03 -0.03 -0.17 -0.04 7.69 7.48 1bwyA9 LYS 96 H -0.02 0.86 0.40 -0.55 8.42 9.10 1bwyA9 LYS 96 HA -0.59 0.05 0.78 -0.75 4.32 3.80 1bwyA9 LYS 96 HB2 -0.17 -0.06 -0.20 -0.04 1.87 1.39 1bwyA9 LYS 96 HB3 -0.10 0.05 0.08 -0.04 1.79 1.78 1bwyA9 LYS 96 HG2 -0.27 0.06 -0.24 -0.04 1.46 0.97 1bwyA9 LYS 96 HG3 -0.21 -0.06 -0.19 -0.04 1.46 0.97 1bwyA9 LYS 96 HD2 -0.10 -0.03 -0.14 -0.04 1.69 1.38 1bwyA9 LYS 96 HD3 -0.08 -0.03 -0.11 -0.04 1.68 1.42 1bwyA9 LYS 96 HE2 -0.05 -0.04 -0.07 -0.04 2.99 2.79 1bwyA9 LYS 96 HE3 -0.06 -0.02 -0.14 -0.04 2.99 2.73 1bwyA9 TRP 97 H -0.81 0.36 0.27 -0.55 7.97 7.24 1bwyA9 TRP 97 HA -0.05 0.12 0.99 -0.75 4.62 4.93 1bwyA9 TRP 97 HB2 -0.05 0.04 0.11 -0.04 3.23 3.30 1bwyA9 TRP 97 HB3 -0.06 -0.01 0.01 -0.04 3.23 3.12 1bwyA9 TRP 97 HD1 -0.04 0.05 0.19 -0.04 7.22 7.37 1bwyA9 TRP 97 HE1 -0.03 -0.00 0.03 -0.04 10.20 10.16 1bwyA9 TRP 97 HE3 -0.09 -0.08 -0.33 -0.04 7.59 7.05 1bwyA9 TRP 97 HZ2 -0.24 0.02 -0.07 -0.04 7.44 7.10 1bwyA9 TRP 97 HZ3 -0.15 -0.03 -0.14 -0.04 7.13 6.77 1bwyA9 TRP 97 HH2 -0.34 -0.01 -0.23 -0.04 7.19 6.57 1bwyA9 ASN 98 H -0.12 0.37 0.33 -0.55 8.53 8.57 1bwyA9 ASN 98 HA -0.04 0.09 0.61 -0.75 4.76 4.66 1bwyA9 ASN 98 HB2 0.05 -0.02 0.11 -0.04 2.88 2.98 1bwyA9 ASN 98 HB3 0.08 0.13 -0.12 -0.04 2.79 2.84 1bwyA9 ASN 98 HD21 0.18 0.04 -0.14 -0.04 7.03 7.08 1bwyA9 ASN 98 HD22 0.16 0.03 -0.01 -0.04 7.74 7.88 1bwyA9 GLY 99 H -0.04 0.17 0.11 -0.55 8.43 8.13 1bwyA9 GLY 99 HA2 -0.03 0.02 0.42 -0.51 4.01 3.91 1bwyA9 GLY 99 HA3 0.01 0.11 0.42 -0.51 4.01 4.04 1bwyA9 GLN 100 H -0.34 0.58 -0.50 -0.55 8.47 7.67 1bwyA9 GLN 100 HA -0.25 0.07 0.48 -0.75 4.36 3.90 1bwyA9 GLN 100 HB2 -0.17 -0.10 0.23 -0.04 2.15 2.08 1bwyA9 GLN 100 HB3 -0.09 0.12 -0.19 -0.04 2.02 1.82 1bwyA9 GLN 100 HG2 0.00 0.08 -0.14 -0.04 2.40 2.29 1bwyA9 GLN 100 HG3 0.12 -0.03 0.06 -0.04 2.39 2.50 1bwyA9 GLN 100 HE21 0.08 0.29 0.31 -0.04 6.97 7.61 1bwyA9 GLN 100 HE22 0.27 -0.02 0.06 -0.04 7.69 7.96 1bwyA9 GLU 101 H -0.38 0.19 0.22 -0.55 8.60 8.09 1bwyA9 GLU 101 HA -1.91 0.13 0.91 -0.75 4.29 2.66 1bwyA9 GLU 101 HB2 -0.38 0.09 -0.07 -0.04 2.09 1.69 1bwyA9 GLU 101 HB3 -0.50 -0.03 -0.31 -0.04 1.99 1.11 1bwyA9 GLU 101 HG2 -0.26 -0.10 -0.09 -0.04 2.34 1.85 1bwyA9 GLU 101 HG3 -0.19 0.03 -0.22 -0.04 2.34 1.91 1bwyA9 THR 102 H -0.31 0.66 0.41 -0.55 8.28 8.50 1bwyA9 THR 102 HA 0.07 0.16 0.61 -0.75 4.39 4.48 1bwyA9 THR 102 HB 0.18 -0.00 0.06 -0.04 4.32 4.52 1bwyA9 THR 102 HG23 0.15 0.01 -0.08 -0.04 1.22 1.26 1bwyA9 SER 103 H 0.06 0.77 0.37 -0.55 8.46 9.11 1bwyA9 SER 103 HA -0.03 0.12 0.94 -0.75 4.49 4.77 1bwyA9 SER 103 HB2 0.01 -0.00 -0.00 -0.04 3.95 3.91 1bwyA9 SER 103 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 1bwyA9 LEU 104 H -0.03 0.65 0.17 -0.55 8.37 8.61 1bwyA9 LEU 104 HA 0.02 0.21 0.80 -0.75 4.35 4.63 1bwyA9 LEU 104 HB2 -0.17 0.07 0.21 -0.04 1.64 1.72 1bwyA9 LEU 104 HB3 -0.00 -0.01 -0.00 -0.04 1.64 1.59 1bwyA9 LEU 104 HG -0.09 -0.06 -0.49 -0.04 1.64 0.95 1bwyA9 LEU 104 HD13 -0.34 -0.01 -0.14 -0.04 0.93 0.40 1bwyA9 LEU 104 HD23 0.10 0.01 -0.06 -0.04 0.89 0.89 1bwyA9 VAL 105 H 0.03 0.52 0.19 -0.55 8.24 8.43 1bwyA9 VAL 105 HA 0.04 0.19 0.94 -0.75 4.13 4.54 1bwyA9 VAL 105 HB 0.04 0.01 -0.06 -0.04 2.12 2.07 1bwyA9 VAL 105 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1bwyA9 VAL 105 HG23 0.03 -0.01 0.05 -0.04 0.95 0.98 1bwyA9 ARG 106 H 0.04 0.75 0.31 -0.55 8.46 9.02 1bwyA9 ARG 106 HA 0.05 0.25 0.87 -0.75 4.34 4.76 1bwyA9 ARG 106 HB2 0.00 -0.01 0.17 -0.04 1.90 2.03 1bwyA9 ARG 106 HB3 0.14 0.01 -0.06 -0.04 1.80 1.84 1bwyA9 ARG 106 HG2 0.01 0.03 -0.12 -0.04 1.67 1.54 1bwyA9 ARG 106 HG3 0.02 -0.00 -0.27 -0.04 1.67 1.38 1bwyA9 ARG 106 HD2 -0.06 -0.02 -0.10 -0.04 3.22 3.00 1bwyA9 ARG 106 HD3 -0.06 0.02 -0.11 -0.04 3.22 3.03 1bwyA9 GLU 107 H 0.04 0.75 0.22 -0.55 8.60 9.06 1bwyA9 GLU 107 HA 0.11 0.17 0.85 -0.75 4.29 4.66 1bwyA9 GLU 107 HB2 0.06 -0.04 -0.17 -0.04 2.09 1.91 1bwyA9 GLU 107 HB3 0.04 -0.02 0.08 -0.04 1.99 2.05 1bwyA9 GLU 107 HG2 0.02 -0.05 -0.30 -0.04 2.34 1.97 1bwyA9 GLU 107 HG3 0.04 0.17 -0.10 -0.04 2.34 2.41 1bwyA9 MET 108 H -0.10 0.25 0.16 -0.55 8.47 8.24 1bwyA9 MET 108 HA -0.03 0.33 1.04 -0.75 4.52 5.10 1bwyA9 MET 108 HB2 -0.29 0.03 0.03 -0.04 2.15 1.88 1bwyA9 MET 108 HB3 -0.22 -0.08 0.18 -0.04 2.03 1.87 1bwyA9 MET 108 HG2 0.09 0.06 -0.38 -0.04 2.63 2.36 1bwyA9 MET 108 HG3 0.28 0.02 -0.20 -0.04 2.56 2.62 1bwyA9 MET 108 HE3 0.10 0.01 -0.34 -0.04 2.10 1.82 1bwyA9 VAL 109 H 0.01 0.43 0.20 -0.55 8.24 8.33 1bwyA9 VAL 109 HA 0.01 0.19 0.44 -0.75 4.13 4.02 1bwyA9 VAL 109 HB 0.01 -0.09 0.18 -0.04 2.12 2.19 1bwyA9 VAL 109 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1bwyA9 VAL 109 HG23 0.02 0.00 -0.05 -0.04 0.95 0.88 1bwyA9 ASP 110 H 0.02 0.13 0.11 -0.55 8.40 8.11 1bwyA9 ASP 110 HA 0.03 0.06 0.39 -0.75 4.63 4.35 1bwyA9 ASP 110 HB2 0.02 0.03 0.04 -0.04 2.71 2.77 1bwyA9 ASP 110 HB3 0.04 0.08 -0.13 -0.04 2.70 2.65 1bwyA9 GLY 111 H 0.06 0.07 0.26 -0.55 8.43 8.27 1bwyA9 GLY 111 HA2 0.10 0.15 0.54 -0.51 4.01 4.29 1bwyA9 GLY 111 HA3 0.06 -0.01 0.39 -0.51 4.01 3.95 1bwyA9 LYS 112 H 0.09 0.61 0.26 -0.55 8.42 8.82 1bwyA9 LYS 112 HA 0.19 0.24 0.99 -0.75 4.32 4.98 1bwyA9 LYS 112 HB2 0.06 -0.07 0.10 -0.04 1.87 1.92 1bwyA9 LYS 112 HB3 0.08 -0.01 -0.07 -0.04 1.79 1.74 1bwyA9 LYS 112 HG2 0.11 0.17 -0.04 -0.04 1.46 1.65 1bwyA9 LYS 112 HG3 0.07 -0.12 -0.32 -0.04 1.46 1.05 1bwyA9 LYS 112 HD2 0.04 -0.02 -0.06 -0.04 1.69 1.61 1bwyA9 LYS 112 HD3 0.05 -0.04 -0.07 -0.04 1.68 1.58 1bwyA9 LYS 112 HE2 0.07 0.00 -0.12 -0.04 2.99 2.90 1bwyA9 LYS 112 HE3 0.06 0.04 -0.05 -0.04 2.99 3.00 1bwyA9 LEU 113 H 0.15 0.76 0.30 -0.55 8.37 9.04 1bwyA9 LEU 113 HA -0.11 0.14 0.70 -0.75 4.35 4.32 1bwyA9 LEU 113 HB2 -0.86 0.04 0.06 -0.04 1.64 0.85 1bwyA9 LEU 113 HB3 -0.34 -0.05 0.17 -0.04 1.64 1.38 1bwyA9 LEU 113 HG -0.35 -0.04 -0.19 -0.04 1.64 1.03 1bwyA9 LEU 113 HD13 -1.29 0.02 -0.07 -0.04 0.93 -0.45 1bwyA9 LEU 113 HD23 -0.11 0.01 -0.24 -0.04 0.89 0.50 1bwyA9 ILE 114 H 0.01 0.72 0.41 -0.55 8.25 8.84 1bwyA9 ILE 114 HA 0.04 -0.02 0.73 -0.75 4.18 4.18 1bwyA9 ILE 114 HB 0.03 0.06 0.22 -0.04 1.89 2.15 1bwyA9 ILE 114 HG12 0.03 -0.05 0.03 -0.04 1.49 1.45 1bwyA9 ILE 114 HG13 0.03 0.14 0.05 -0.04 1.21 1.39 1bwyA9 ILE 114 HG23 0.03 -0.02 -0.05 -0.04 0.93 0.85 1bwyA9 ILE 114 HD13 0.02 -0.02 0.03 -0.04 0.88 0.87 1bwyA9 LEU 115 H 0.05 0.54 0.35 -0.55 8.37 8.76 1bwyA9 LEU 115 HA 0.06 0.38 0.99 -0.75 4.35 5.03 1bwyA9 LEU 115 HB2 0.13 0.01 -0.32 -0.04 1.64 1.42 1bwyA9 LEU 115 HB3 0.14 -0.08 -0.00 -0.04 1.64 1.65 1bwyA9 LEU 115 HG 0.08 0.15 -0.15 -0.04 1.64 1.67 1bwyA9 LEU 115 HD13 0.18 -0.02 -0.18 -0.04 0.93 0.88 1bwyA9 LEU 115 HD23 0.10 0.00 -0.36 -0.04 0.89 0.59 1bwyA9 THR 116 H 0.04 0.31 0.20 -0.55 8.28 8.28 1bwyA9 THR 116 HA 0.01 0.11 0.94 -0.75 4.39 4.70 1bwyA9 THR 116 HB 0.02 -0.04 0.10 -0.04 4.32 4.35 1bwyA9 THR 116 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 1bwyA9 LEU 117 H -0.06 0.74 0.36 -0.55 8.37 8.86 1bwyA9 LEU 117 HA 0.02 0.28 1.01 -0.75 4.35 4.90 1bwyA9 LEU 117 HB2 -0.61 -0.07 0.04 -0.04 1.64 0.95 1bwyA9 LEU 117 HB3 -0.21 0.03 -0.01 -0.04 1.64 1.41 1bwyA9 LEU 117 HG 0.01 0.04 -0.29 -0.04 1.64 1.36 1bwyA9 LEU 117 HD13 0.02 -0.00 -0.35 -0.04 0.93 0.56 1bwyA9 LEU 117 HD23 -0.11 -0.01 -0.16 -0.04 0.89 0.57 1bwyA9 THR 118 H 0.11 0.66 0.28 -0.55 8.28 8.78 1bwyA9 THR 118 HA 0.14 0.19 1.05 -0.75 4.39 5.01 1bwyA9 THR 118 HB 0.05 -0.07 0.10 -0.04 4.32 4.36 1bwyA9 THR 118 HG23 0.03 0.01 -0.06 -0.04 1.22 1.16 1bwyA9 HIS 119 H 0.27 0.80 0.32 -0.55 8.41 9.25 1bwyA9 HIS 119 HA 0.02 0.10 0.88 -0.75 4.63 4.87 1bwyA9 HIS 119 HB2 -0.10 -0.05 0.00 -0.04 3.26 3.08 1bwyA9 HIS 119 HB3 0.02 0.07 0.05 -0.04 3.20 3.30 1bwyA9 HIS 119 HD2 -0.10 -0.11 -0.02 -0.04 6.97 6.70 1bwyA9 HIS 119 HE1 0.29 -0.05 0.04 -0.04 7.75 7.99 1bwyA9 GLY 120 H -0.60 0.21 0.20 -0.55 8.43 7.69 1bwyA9 GLY 120 HA2 -0.20 0.00 0.51 -0.51 4.01 3.81 1bwyA9 GLY 120 HA3 -0.41 0.05 0.36 -0.51 4.01 3.50 1bwyA9 THR 121 H -0.10 0.12 0.15 -0.55 8.28 7.90 1bwyA9 THR 121 HA -0.03 -0.01 0.41 -0.75 4.39 4.00 1bwyA9 THR 121 HB -0.06 -0.04 -0.31 -0.04 4.32 3.87 1bwyA9 THR 121 HG23 0.03 0.01 -0.01 -0.04 1.22 1.21 1bwyA9 ALA 122 H 0.04 0.54 -0.32 -0.55 8.40 8.10 1bwyA9 ALA 122 HA 0.11 0.05 0.42 -0.75 4.34 4.16 1bwyA9 ALA 122 HB3 0.29 -0.01 -0.06 -0.04 1.41 1.59 1bwyA9 VAL 123 H 0.08 0.21 0.22 -0.55 8.24 8.21 1bwyA9 VAL 123 HA 0.07 0.19 0.98 -0.75 4.13 4.62 1bwyA9 VAL 123 HB 0.04 0.03 -0.05 -0.04 2.12 2.10 1bwyA9 VAL 123 HG13 0.02 -0.01 0.08 -0.04 0.97 1.01 1bwyA9 VAL 123 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 1bwyA9 CYS 124 H -0.12 0.80 0.42 -0.55 8.50 9.05 1bwyA9 CYS 124 HA -0.08 0.11 0.79 -0.75 4.58 4.64 1bwyA9 CYS 124 HB2 -0.62 -0.07 -0.08 -0.04 2.97 2.17 1bwyA9 CYS 124 HB3 -0.22 0.05 -0.12 -0.04 2.97 2.65 1bwyA9 THR 125 H -0.02 0.60 0.33 -0.55 8.28 8.64 1bwyA9 THR 125 HA -0.00 0.20 1.04 -0.75 4.39 4.88 1bwyA9 THR 125 HB 0.00 0.04 0.04 -0.04 4.32 4.37 1bwyA9 THR 125 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 1bwyA9 ARG 126 H 0.03 0.82 0.40 -0.55 8.46 9.16 1bwyA9 ARG 126 HA -0.04 -0.13 -0.17 -0.75 4.34 3.24 1bwyA9 ARG 126 HB2 -0.23 0.17 0.16 -0.04 1.90 1.95 1bwyA9 ARG 126 HB3 -0.07 -0.01 0.13 -0.04 1.80 1.82 1bwyA9 ARG 126 HG2 0.12 0.00 -0.11 -0.04 1.67 1.64 1bwyA9 ARG 126 HG3 0.05 -0.01 -0.19 -0.04 1.67 1.48 1bwyA9 ARG 126 HD2 -0.22 0.04 -0.09 -0.04 3.22 2.91 1bwyA9 ARG 126 HD3 -0.26 -0.03 -0.07 -0.04 3.22 2.82 1bwyA9 THR 127 H -0.12 0.33 0.30 -0.55 8.28 8.24 1bwyA9 THR 127 HA 0.05 0.24 0.82 -0.75 4.39 4.75 1bwyA9 THR 127 HB 0.04 0.09 0.02 -0.04 4.32 4.43 1bwyA9 THR 127 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.08 1bwyA9 TYR 128 H 0.18 0.73 0.24 -0.55 8.29 8.89 1bwyA9 TYR 128 HA 0.10 0.25 0.96 -0.75 4.56 5.12 1bwyA9 TYR 128 HB2 -0.10 0.11 0.10 -0.04 3.06 3.14 1bwyA9 TYR 128 HB3 0.13 -0.00 -0.14 -0.04 2.98 2.93 1bwyA9 TYR 128 HD2 0.08 -0.02 -0.44 -0.04 7.15 6.73 1bwyA9 TYR 128 HE2 0.05 0.03 -0.12 -0.04 6.85 6.77 1bwyA9 GLU 129 H 0.30 0.81 0.32 -0.55 8.60 9.48 1bwyA9 GLU 129 HA 0.29 0.15 0.95 -0.75 4.29 4.92 1bwyA9 GLU 129 HB2 0.13 0.03 0.14 -0.04 2.09 2.34 1bwyA9 GLU 129 HB3 0.10 0.09 0.07 -0.04 1.99 2.21 1bwyA9 GLU 129 HG2 0.10 0.05 0.02 -0.04 2.34 2.47 1bwyA9 GLU 129 HG3 0.10 -0.11 -0.16 -0.04 2.34 2.13 1bwyA9 LYS 130 H 0.19 0.22 0.20 -0.55 8.42 8.47 1bwyA9 LYS 130 HA -0.62 0.10 0.49 -0.75 4.32 3.53 1bwyA9 LYS 130 HB2 -0.38 0.02 0.11 -0.04 1.87 1.58 1bwyA9 LYS 130 HB3 -0.26 -0.01 0.06 -0.04 1.79 1.54 1bwyA9 LYS 130 HG2 -0.72 -0.15 0.08 -0.04 1.46 0.64 1bwyA9 LYS 130 HG3 -2.19 0.08 -0.01 -0.04 1.46 -0.71 1bwyA9 LYS 130 HD2 -0.37 -0.01 -0.01 -0.04 1.69 1.26 1bwyA9 LYS 130 HD3 -0.31 -0.06 -0.02 -0.04 1.68 1.25 1bwyA9 LYS 130 HE2 -0.48 -0.12 0.16 -0.04 2.99 2.51 1bwyA9 LYS 130 HE3 -0.61 0.06 -0.01 -0.04 2.99 2.39 1bwyA9 GLN 131 H -0.36 0.61 0.43 -0.55 8.47 8.60 1bwyA9 GLN 131 HA -0.11 0.14 0.46 -0.75 4.36 4.10 1bwyA9 GLN 131 HB2 -0.05 -0.02 0.13 -0.04 2.15 2.16 1bwyA9 GLN 131 HB3 -0.03 0.05 0.01 -0.04 2.02 2.02 1bwyA9 GLN 131 HG2 -0.06 -0.01 -0.42 -0.04 2.40 1.87 1bwyA9 GLN 131 HG3 -0.07 -0.03 -0.26 -0.04 2.39 1.99 1bwyA9 GLN 131 HE21 0.08 -0.02 -0.47 -0.04 6.97 6.52 1bwyA9 GLN 131 HE22 0.05 0.01 -0.11 -0.04 7.69 7.60 1bwyA9 ALA 132 H -0.44 0.48 0.27 -0.55 8.40 8.17 1bwyA9 ALA 132 HA -0.31 0.04 0.37 -0.75 4.34 3.68 1bwyA9 ALA 132 HB3 -0.16 0.06 -0.04 -0.04 1.41 1.23