============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 15 1.040 -0.174 -10.732 -5.070 -99.200 -91.000 TRP6 15 1.020 0.116 -9.622 -3.008 -99.200 -91.000 PHE 32 1.000 6.821 -0.935 -8.790 -99.200 -91.000 TYR 57 0.840 -6.658 0.435 7.970 -99.200 -91.000 HIS 71 0.900 9.406 11.423 5.974 -99.200 -91.000 TYR 76 0.840 1.086 1.220 12.390 -99.200 -91.000 TYR 89 0.840 17.928 -4.663 3.731 -99.200 -91.000 PHE 107 1.000 3.612 -1.475 -2.908 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wjoA9 GLY 1 HA2 0.01 -0.02 0.15 -0.51 4.01 3.64 1wjoA9 GLY 1 HA3 0.01 -0.09 0.20 -0.51 4.01 3.62 1wjoA9 SER 2 H 0.01 0.09 0.06 -0.55 8.46 8.08 1wjoA9 SER 2 HA 0.01 0.04 0.56 -0.75 4.49 4.34 1wjoA9 SER 2 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 1wjoA9 SER 2 HB3 0.01 0.06 -0.01 -0.04 3.93 3.95 1wjoA9 SER 3 H 0.01 0.13 0.21 -0.55 8.46 8.27 1wjoA9 SER 3 HA 0.01 0.04 0.57 -0.75 4.49 4.36 1wjoA9 SER 3 HB2 0.00 0.06 0.07 -0.04 3.95 4.04 1wjoA9 SER 3 HB3 0.00 0.00 0.17 -0.04 3.93 4.06 1wjoA9 GLY 4 H 0.01 0.07 0.07 -0.55 8.43 8.04 1wjoA9 GLY 4 HA2 0.01 -0.09 0.38 -0.51 4.01 3.80 1wjoA9 GLY 4 HA3 0.01 0.25 0.87 -0.51 4.01 4.63 1wjoA9 SER 5 H 0.03 0.12 0.16 -0.55 8.46 8.21 1wjoA9 SER 5 HA 0.04 0.25 0.95 -0.75 4.49 4.98 1wjoA9 SER 5 HB2 0.07 -0.10 0.11 -0.04 3.95 3.99 1wjoA9 SER 5 HB3 0.08 0.03 -0.08 -0.04 3.93 3.92 1wjoA9 SER 6 H 0.03 0.22 0.11 -0.55 8.46 8.27 1wjoA9 SER 6 HA 0.02 0.11 0.67 -0.75 4.49 4.54 1wjoA9 SER 6 HB2 0.01 0.01 0.20 -0.04 3.95 4.13 1wjoA9 SER 6 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 1wjoA9 GLY 7 H 0.02 0.35 0.28 -0.55 8.43 8.53 1wjoA9 GLY 7 HA2 0.01 0.10 0.29 -0.51 4.01 3.91 1wjoA9 GLY 7 HA3 0.02 0.11 0.62 -0.51 4.01 4.25 1wjoA9 ASN 8 H 0.03 0.24 0.05 -0.55 8.53 8.30 1wjoA9 ASN 8 HA 0.03 0.20 0.83 -0.75 4.76 5.07 1wjoA9 ASN 8 HB2 0.03 -0.03 0.18 -0.04 2.88 3.02 1wjoA9 ASN 8 HB3 0.01 0.09 0.06 -0.04 2.79 2.91 1wjoA9 ASN 8 HD21 -0.00 0.04 0.01 -0.04 7.03 7.03 1wjoA9 ASN 8 HD22 -0.01 0.05 0.01 -0.04 7.74 7.76 1wjoA9 ASP 9 H 0.07 0.27 -0.52 -0.55 8.40 7.67 1wjoA9 ASP 9 HA 0.28 0.11 0.37 -0.75 4.63 4.63 1wjoA9 ASP 9 HB2 0.07 0.02 0.00 -0.04 2.71 2.77 1wjoA9 ASP 9 HB3 0.20 0.05 0.02 -0.04 2.70 2.93 1wjoA9 ASP 10 H 0.03 0.17 0.00 -0.55 8.40 8.05 1wjoA9 ASP 10 HA -0.04 0.09 0.39 -0.75 4.63 4.32 1wjoA9 ASP 10 HB2 -0.00 0.09 -0.02 -0.04 2.71 2.74 1wjoA9 ASP 10 HB3 -0.01 0.06 0.12 -0.04 2.70 2.83 1wjoA9 ILE 11 H 0.03 0.08 -0.20 -0.55 8.25 7.61 1wjoA9 ILE 11 HA 0.05 0.05 0.30 -0.75 4.18 3.83 1wjoA9 ILE 11 HB 0.04 0.10 0.03 -0.04 1.89 2.02 1wjoA9 ILE 11 HG12 0.03 0.05 0.05 -0.04 1.49 1.59 1wjoA9 ILE 11 HG13 0.03 -0.12 0.07 -0.04 1.21 1.15 1wjoA9 ILE 11 HG23 0.05 0.01 -0.03 -0.04 0.93 0.92 1wjoA9 ILE 11 HD13 0.02 0.02 0.03 -0.04 0.88 0.91 1wjoA9 ILE 12 H 0.08 0.31 -0.64 -0.55 8.25 7.45 1wjoA9 ILE 12 HA 0.11 0.03 0.47 -0.75 4.18 4.04 1wjoA9 ILE 12 HB 0.26 0.19 0.24 -0.04 1.89 2.54 1wjoA9 ILE 12 HG12 0.04 -0.07 0.05 -0.04 1.49 1.47 1wjoA9 ILE 12 HG13 0.08 0.14 0.10 -0.04 1.21 1.48 1wjoA9 ILE 12 HG23 0.24 -0.05 -0.11 -0.04 0.93 0.97 1wjoA9 ILE 12 HD13 0.13 -0.04 0.01 -0.04 0.88 0.94 1wjoA9 VAL 13 H 0.01 0.43 0.13 -0.55 8.24 8.26 1wjoA9 VAL 13 HA -0.11 -0.06 0.27 -0.75 4.13 3.47 1wjoA9 VAL 13 HB -0.08 0.05 0.15 -0.04 2.12 2.20 1wjoA9 VAL 13 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.64 1wjoA9 VAL 13 HG23 -0.31 0.03 -0.01 -0.04 0.95 0.62 1wjoA9 ASN 14 H 0.03 0.57 -0.32 -0.55 8.53 8.26 1wjoA9 ASN 14 HA -0.00 0.03 0.35 -0.75 4.76 4.38 1wjoA9 ASN 14 HB2 0.07 0.12 0.05 -0.04 2.88 3.07 1wjoA9 ASN 14 HB3 0.04 0.01 -0.05 -0.04 2.79 2.76 1wjoA9 ASN 14 HD21 0.03 -0.04 -0.24 -0.04 7.03 6.74 1wjoA9 ASN 14 HD22 0.00 -0.03 -0.09 -0.04 7.74 7.58 1wjoA9 TRP 15 H 0.24 0.44 -0.11 -0.55 7.97 7.99 1wjoA9 TRP 15 HA -0.01 0.03 0.47 -0.75 4.62 4.36 1wjoA9 TRP 15 HB2 0.01 0.07 0.18 -0.04 3.23 3.45 1wjoA9 TRP 15 HB3 0.01 0.01 0.22 -0.04 3.23 3.43 1wjoA9 TRP 15 HD1 0.01 -0.01 0.02 -0.04 7.22 7.21 1wjoA9 TRP 15 HE1 0.01 0.06 -0.05 -0.04 10.20 10.18 1wjoA9 TRP 15 HE3 0.03 -0.01 -0.28 -0.04 7.59 7.30 1wjoA9 TRP 15 HZ2 0.02 0.07 -0.06 -0.04 7.44 7.44 1wjoA9 TRP 15 HZ3 0.09 -0.01 -0.14 -0.04 7.13 7.02 1wjoA9 TRP 15 HH2 0.04 0.11 -0.13 -0.04 7.19 7.16 1wjoA9 VAL 16 H 0.36 0.66 0.02 -0.55 8.24 8.73 1wjoA9 VAL 16 HA 0.33 0.02 0.29 -0.75 4.13 4.02 1wjoA9 VAL 16 HB -0.09 0.10 0.02 -0.04 2.12 2.11 1wjoA9 VAL 16 HG13 -0.21 -0.03 -0.14 -0.04 0.97 0.54 1wjoA9 VAL 16 HG23 -0.04 0.04 -0.08 -0.04 0.95 0.83 1wjoA9 ASN 17 H -0.04 0.44 -0.50 -0.55 8.53 7.88 1wjoA9 ASN 17 HA -0.08 0.01 0.52 -0.75 4.76 4.46 1wjoA9 ASN 17 HB2 -0.06 0.18 0.15 -0.04 2.88 3.11 1wjoA9 ASN 17 HB3 -0.07 -0.02 0.02 -0.04 2.79 2.68 1wjoA9 ASN 17 HD21 -0.08 0.32 0.06 -0.04 7.03 7.28 1wjoA9 ASN 17 HD22 -0.09 0.03 0.03 -0.04 7.74 7.67 1wjoA9 ARG 18 H -0.18 0.40 -0.07 -0.55 8.46 8.06 1wjoA9 ARG 18 HA -0.16 0.01 0.51 -0.75 4.34 3.94 1wjoA9 ARG 18 HB2 -0.18 0.12 0.22 -0.04 1.90 2.02 1wjoA9 ARG 18 HB3 -0.54 -0.02 0.22 -0.04 1.80 1.42 1wjoA9 ARG 18 HG2 -0.18 -0.01 -0.00 -0.04 1.67 1.44 1wjoA9 ARG 18 HG3 -0.18 -0.03 -0.00 -0.04 1.67 1.42 1wjoA9 ARG 18 HD2 -0.07 0.01 0.01 -0.04 3.22 3.13 1wjoA9 ARG 18 HD3 -0.06 -0.02 -0.00 -0.04 3.22 3.10 1wjoA9 THR 19 H -0.82 0.59 0.06 -0.55 8.28 7.56 1wjoA9 THR 19 HA -0.45 0.04 0.33 -0.75 4.39 3.56 1wjoA9 THR 19 HB -0.65 0.02 0.02 -0.04 4.32 3.67 1wjoA9 THR 19 HG23 -0.17 0.02 -0.07 -0.04 1.22 0.96 1wjoA9 LEU 20 H -0.22 0.29 -0.49 -0.55 8.37 7.41 1wjoA9 LEU 20 HA -0.05 0.07 0.37 -0.75 4.35 3.98 1wjoA9 LEU 20 HB2 -0.08 0.16 0.14 -0.04 1.64 1.83 1wjoA9 LEU 20 HB3 -0.03 -0.04 0.00 -0.04 1.64 1.53 1wjoA9 LEU 20 HG -0.01 0.07 0.02 -0.04 1.64 1.68 1wjoA9 LEU 20 HD13 -0.01 -0.04 -0.14 -0.04 0.93 0.71 1wjoA9 LEU 20 HD23 0.05 -0.04 -0.22 -0.04 0.89 0.63 1wjoA9 SER 21 H -0.12 0.45 -0.16 -0.55 8.46 8.08 1wjoA9 SER 21 HA -0.05 -0.04 0.55 -0.75 4.49 4.20 1wjoA9 SER 21 HB2 -0.07 0.00 0.17 -0.04 3.95 4.02 1wjoA9 SER 21 HB3 -0.09 0.14 0.25 -0.04 3.93 4.18 1wjoA9 GLU 22 H -0.12 0.56 -0.03 -0.55 8.60 8.46 1wjoA9 GLU 22 HA -0.06 -0.05 0.31 -0.75 4.29 3.73 1wjoA9 GLU 22 HB2 -0.13 0.26 0.15 -0.04 2.09 2.34 1wjoA9 GLU 22 HB3 -0.06 0.01 -0.01 -0.04 1.99 1.89 1wjoA9 GLU 22 HG2 -0.08 -0.06 0.05 -0.04 2.34 2.21 1wjoA9 GLU 22 HG3 -0.17 -0.02 -0.07 -0.04 2.34 2.04 1wjoA9 ALA 23 H -0.05 0.17 -0.75 -0.55 8.40 7.22 1wjoA9 ALA 23 HA -0.01 0.12 0.82 -0.75 4.34 4.51 1wjoA9 ALA 23 HB3 0.01 -0.00 0.01 -0.04 1.41 1.39 1wjoA9 GLY 24 H -0.03 0.24 0.19 -0.55 8.43 8.29 1wjoA9 GLY 24 HA2 -0.02 -0.01 0.41 -0.51 4.01 3.88 1wjoA9 GLY 24 HA3 -0.01 0.11 0.89 -0.51 4.01 4.48 1wjoA9 LYS 25 H -0.02 0.34 0.18 -0.55 8.42 8.37 1wjoA9 LYS 25 HA -0.01 0.13 0.79 -0.75 4.32 4.47 1wjoA9 LYS 25 HB2 -0.00 0.06 0.07 -0.04 1.87 1.96 1wjoA9 LYS 25 HB3 0.01 -0.22 0.12 -0.04 1.79 1.66 1wjoA9 LYS 25 HG2 0.02 0.11 0.02 -0.04 1.46 1.57 1wjoA9 LYS 25 HG3 0.05 0.11 0.07 -0.04 1.46 1.65 1wjoA9 LYS 25 HD2 0.11 -0.12 0.03 -0.04 1.69 1.67 1wjoA9 LYS 25 HD3 0.05 0.06 -0.10 -0.04 1.68 1.65 1wjoA9 LYS 25 HE2 0.25 -0.09 -0.04 -0.04 2.99 3.07 1wjoA9 LYS 25 HE3 0.09 0.06 -0.13 -0.04 2.99 2.97 1wjoA9 SER 26 H -0.04 0.11 0.16 -0.55 8.46 8.15 1wjoA9 SER 26 HA -0.02 0.22 0.68 -0.75 4.49 4.61 1wjoA9 SER 26 HB2 -0.04 0.04 0.06 -0.04 3.95 3.97 1wjoA9 SER 26 HB3 -0.04 -0.04 0.00 -0.04 3.93 3.81 1wjoA9 THR 27 H -0.02 -0.02 -0.15 -0.55 8.28 7.55 1wjoA9 THR 27 HA -0.01 0.13 0.64 -0.75 4.39 4.40 1wjoA9 THR 27 HB 0.03 -0.10 -0.10 -0.04 4.32 4.11 1wjoA9 THR 27 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.05 1wjoA9 SER 28 H 0.01 0.19 0.16 -0.55 8.46 8.27 1wjoA9 SER 28 HA -0.02 0.10 0.35 -0.75 4.49 4.16 1wjoA9 SER 28 HB2 -0.02 -0.02 -0.27 -0.04 3.95 3.60 1wjoA9 SER 28 HB3 -0.03 0.01 0.04 -0.04 3.93 3.90 1wjoA9 ILE 29 H -0.06 0.29 0.11 -0.55 8.25 8.05 1wjoA9 ILE 29 HA -0.03 0.13 0.78 -0.75 4.18 4.31 1wjoA9 ILE 29 HB -0.07 -0.15 0.10 -0.04 1.89 1.73 1wjoA9 ILE 29 HG12 -0.16 0.03 -0.19 -0.04 1.49 1.13 1wjoA9 ILE 29 HG13 -0.16 0.09 -0.21 -0.04 1.21 0.89 1wjoA9 ILE 29 HG23 0.05 0.06 -0.29 -0.04 0.93 0.71 1wjoA9 ILE 29 HD13 -0.45 -0.01 -0.21 -0.04 0.88 0.17 1wjoA9 GLN 30 H -0.07 -0.04 0.21 -0.55 8.47 8.02 1wjoA9 GLN 30 HA -0.10 0.30 0.95 -0.75 4.36 4.75 1wjoA9 GLN 30 HB2 -0.06 -0.11 0.11 -0.04 2.15 2.05 1wjoA9 GLN 30 HB3 -0.07 0.02 -0.00 -0.04 2.02 1.93 1wjoA9 GLN 30 HG2 -0.05 0.12 -0.01 -0.04 2.40 2.42 1wjoA9 GLN 30 HG3 -0.04 -0.02 -0.21 -0.04 2.39 2.08 1wjoA9 GLN 30 HE21 -0.03 -0.09 -0.02 -0.04 6.97 6.79 1wjoA9 GLN 30 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.64 1wjoA9 SER 31 H -0.12 0.01 0.29 -0.55 8.46 8.10 1wjoA9 SER 31 HA -0.52 0.22 0.54 -0.75 4.49 3.97 1wjoA9 SER 31 HB2 -0.26 0.02 0.19 -0.04 3.95 3.86 1wjoA9 SER 31 HB3 -0.16 0.19 -0.25 -0.04 3.93 3.67 1wjoA9 PHE 32 H -0.53 0.23 0.13 -0.55 8.34 7.61 1wjoA9 PHE 32 HA 0.10 0.14 0.52 -0.75 4.62 4.63 1wjoA9 PHE 32 HB2 0.04 0.07 0.11 -0.04 3.15 3.32 1wjoA9 PHE 32 HB3 0.09 -0.02 0.07 -0.04 3.06 3.16 1wjoA9 PHE 32 HD2 0.11 0.05 -0.08 -0.04 7.28 7.32 1wjoA9 PHE 32 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.33 1wjoA9 PHE 32 HZ 0.02 0.08 0.06 -0.04 7.32 7.44 1wjoA9 LYS 33 H 0.01 -0.24 -0.60 -0.55 8.42 7.03 1wjoA9 LYS 33 HA 0.08 0.41 0.97 -0.75 4.32 5.02 1wjoA9 LYS 33 HB2 0.02 -0.11 -0.00 -0.04 1.87 1.73 1wjoA9 LYS 33 HB3 0.03 0.08 0.01 -0.04 1.79 1.86 1wjoA9 LYS 33 HG2 0.07 0.14 -0.05 -0.04 1.46 1.58 1wjoA9 LYS 33 HG3 0.08 -0.17 -0.17 -0.04 1.46 1.16 1wjoA9 LYS 33 HD2 0.03 0.05 -0.04 -0.04 1.69 1.69 1wjoA9 LYS 33 HD3 0.05 0.05 -0.05 -0.04 1.68 1.68 1wjoA9 LYS 33 HE2 0.04 -0.06 -0.05 -0.04 2.99 2.87 1wjoA9 LYS 33 HE3 0.01 -0.08 -0.05 -0.04 2.99 2.83 1wjoA9 ASP 34 H 0.00 -0.19 -0.04 -0.55 8.40 7.63 1wjoA9 ASP 34 HA 0.00 0.11 0.36 -0.75 4.63 4.34 1wjoA9 ASP 34 HB2 -0.03 -0.14 0.25 -0.04 2.71 2.75 1wjoA9 ASP 34 HB3 0.01 -0.08 0.10 -0.04 2.70 2.70 1wjoA9 LYS 35 H 0.01 0.16 0.17 -0.55 8.42 8.20 1wjoA9 LYS 35 HA 0.02 0.27 0.73 -0.75 4.32 4.59 1wjoA9 LYS 35 HB2 0.01 -0.01 0.14 -0.04 1.87 1.96 1wjoA9 LYS 35 HB3 0.01 0.04 0.22 -0.04 1.79 2.02 1wjoA9 LYS 35 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 1wjoA9 LYS 35 HG3 0.01 0.01 0.05 -0.04 1.46 1.49 1wjoA9 LYS 35 HD2 0.01 -0.02 0.03 -0.04 1.69 1.68 1wjoA9 LYS 35 HD3 0.01 0.04 0.03 -0.04 1.68 1.73 1wjoA9 LYS 35 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1wjoA9 LYS 35 HE3 0.02 0.14 -0.04 -0.04 2.99 3.06 1wjoA9 THR 36 H 0.03 0.04 -0.58 -0.55 8.28 7.22 1wjoA9 THR 36 HA 0.02 0.28 0.85 -0.75 4.39 4.78 1wjoA9 THR 36 HB 0.02 0.07 0.14 -0.04 4.32 4.51 1wjoA9 THR 36 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.10 1wjoA9 ILE 37 H 0.06 0.22 -0.09 -0.55 8.25 7.89 1wjoA9 ILE 37 HA 0.12 -0.02 0.54 -0.75 4.18 4.07 1wjoA9 ILE 37 HB 0.11 0.21 0.00 -0.04 1.89 2.16 1wjoA9 ILE 37 HG12 0.27 -0.03 -0.04 -0.04 1.49 1.64 1wjoA9 ILE 37 HG13 0.11 -0.20 0.01 -0.04 1.21 1.08 1wjoA9 ILE 37 HG23 0.17 -0.01 -0.02 -0.04 0.93 1.03 1wjoA9 ILE 37 HD13 0.20 0.03 -0.05 -0.04 0.88 1.02 1wjoA9 SER 38 H 0.04 0.09 -0.27 -0.55 8.46 7.77 1wjoA9 SER 38 HA -0.00 0.33 0.34 -0.75 4.49 4.40 1wjoA9 SER 38 HB2 -0.03 0.04 0.17 -0.04 3.95 4.10 1wjoA9 SER 38 HB3 0.00 0.07 0.09 -0.04 3.93 4.05 1wjoA9 SER 39 H 0.03 0.05 -1.01 -0.55 8.46 6.98 1wjoA9 SER 39 HA 0.01 0.15 0.59 -0.75 4.49 4.49 1wjoA9 SER 39 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 1wjoA9 SER 39 HB3 0.02 0.05 0.01 -0.04 3.93 3.97 1wjoA9 SER 40 H 0.05 0.45 -0.20 -0.55 8.46 8.21 1wjoA9 SER 40 HA 0.06 -0.03 0.30 -0.75 4.49 4.07 1wjoA9 SER 40 HB2 0.06 0.16 -0.23 -0.04 3.95 3.89 1wjoA9 SER 40 HB3 0.06 -0.03 -0.04 -0.04 3.93 3.88 1wjoA9 LEU 41 H 0.07 0.09 -0.35 -0.55 8.37 7.63 1wjoA9 LEU 41 HA 0.10 0.24 0.65 -0.75 4.35 4.59 1wjoA9 LEU 41 HB2 0.04 -0.03 0.03 -0.04 1.64 1.64 1wjoA9 LEU 41 HB3 0.03 0.03 0.01 -0.04 1.64 1.67 1wjoA9 LEU 41 HG 0.04 0.07 -0.20 -0.04 1.64 1.51 1wjoA9 LEU 41 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 1wjoA9 LEU 41 HD23 0.04 0.01 0.02 -0.04 0.89 0.91 1wjoA9 ALA 42 H 0.11 0.08 -0.02 -0.55 8.40 8.02 1wjoA9 ALA 42 HA 0.10 0.16 0.39 -0.75 4.34 4.24 1wjoA9 ALA 42 HB3 0.13 0.03 -0.13 -0.04 1.41 1.40 1wjoA9 VAL 43 H 0.16 -0.01 -0.36 -0.55 8.24 7.47 1wjoA9 VAL 43 HA 0.24 0.15 0.36 -0.75 4.13 4.13 1wjoA9 VAL 43 HB 0.04 0.03 0.01 -0.04 2.12 2.16 1wjoA9 VAL 43 HG13 -0.09 0.02 -0.15 -0.04 0.97 0.71 1wjoA9 VAL 43 HG23 -0.04 -0.00 -0.06 -0.04 0.95 0.80 1wjoA9 VAL 44 H 0.12 0.26 -0.24 -0.55 8.24 7.82 1wjoA9 VAL 44 HA 0.06 0.08 0.37 -0.75 4.13 3.89 1wjoA9 VAL 44 HB 0.22 0.08 0.06 -0.04 2.12 2.44 1wjoA9 VAL 44 HG13 0.15 -0.01 -0.07 -0.04 0.97 0.99 1wjoA9 VAL 44 HG23 0.15 0.06 0.12 -0.04 0.95 1.24 1wjoA9 ASP 45 H 0.17 0.23 -0.55 -0.55 8.40 7.70 1wjoA9 ASP 45 HA 0.27 0.05 0.37 -0.75 4.63 4.57 1wjoA9 ASP 45 HB2 0.12 0.05 0.04 -0.04 2.71 2.87 1wjoA9 ASP 45 HB3 0.11 -0.01 0.04 -0.04 2.70 2.80 1wjoA9 LEU 46 H 0.14 0.22 -0.75 -0.55 8.37 7.44 1wjoA9 LEU 46 HA 0.09 0.10 0.51 -0.75 4.35 4.30 1wjoA9 LEU 46 HB2 0.25 0.09 0.10 -0.04 1.64 2.04 1wjoA9 LEU 46 HB3 0.22 0.10 0.13 -0.04 1.64 2.04 1wjoA9 LEU 46 HG 0.34 0.02 -0.17 -0.04 1.64 1.79 1wjoA9 LEU 46 HD13 0.13 -0.02 -0.00 -0.04 0.93 0.99 1wjoA9 LEU 46 HD23 0.55 -0.03 -0.06 -0.04 0.89 1.31 1wjoA9 ILE 47 H 0.09 0.38 -0.02 -0.55 8.25 8.16 1wjoA9 ILE 47 HA 0.08 0.08 0.31 -0.75 4.18 3.90 1wjoA9 ILE 47 HB -0.00 0.00 0.07 -0.04 1.89 1.92 1wjoA9 ILE 47 HG12 0.01 0.05 -0.05 -0.04 1.49 1.46 1wjoA9 ILE 47 HG13 0.05 -0.01 0.03 -0.04 1.21 1.24 1wjoA9 ILE 47 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.69 1wjoA9 ILE 47 HD13 -0.04 -0.04 -0.06 -0.04 0.88 0.71 1wjoA9 ASP 48 H 0.04 0.32 -0.34 -0.55 8.40 7.87 1wjoA9 ASP 48 HA -0.02 0.02 0.12 -0.75 4.63 4.00 1wjoA9 ASP 48 HB2 -0.07 -0.06 0.04 -0.04 2.71 2.58 1wjoA9 ASP 48 HB3 0.07 0.09 -0.02 -0.04 2.70 2.80 1wjoA9 ALA 49 H 0.05 0.20 -0.39 -0.55 8.40 7.72 1wjoA9 ALA 49 HA 0.01 -0.02 0.26 -0.75 4.34 3.84 1wjoA9 ALA 49 HB3 -0.01 0.03 0.01 -0.04 1.41 1.39 1wjoA9 ILE 50 H 0.07 0.25 -0.37 -0.55 8.25 7.64 1wjoA9 ILE 50 HA 0.08 0.00 0.44 -0.75 4.18 3.94 1wjoA9 ILE 50 HB 0.09 0.04 0.15 -0.04 1.89 2.13 1wjoA9 ILE 50 HG12 0.29 -0.04 0.00 -0.04 1.49 1.70 1wjoA9 ILE 50 HG13 0.18 0.04 0.01 -0.04 1.21 1.39 1wjoA9 ILE 50 HG23 0.09 -0.01 -0.08 -0.04 0.93 0.89 1wjoA9 ILE 50 HD13 0.28 -0.03 -0.09 -0.04 0.88 1.00 1wjoA9 GLN 51 H 0.03 0.63 -0.01 -0.55 8.47 8.58 1wjoA9 GLN 51 HA 0.02 0.20 0.94 -0.75 4.36 4.76 1wjoA9 GLN 51 HB2 0.02 0.04 -0.02 -0.04 2.15 2.14 1wjoA9 GLN 51 HB3 0.01 -0.08 0.15 -0.04 2.02 2.05 1wjoA9 GLN 51 HG2 -0.01 -0.16 0.02 -0.04 2.40 2.21 1wjoA9 GLN 51 HG3 0.00 0.10 -0.01 -0.04 2.39 2.44 1wjoA9 GLN 51 HE21 0.00 0.00 0.04 -0.04 6.97 6.98 1wjoA9 GLN 51 HE22 0.01 0.04 0.04 -0.04 7.69 7.74 1wjoA9 PRO 52 HA -0.01 -0.11 0.50 -0.51 4.44 4.30 1wjoA9 PRO 52 HB2 0.01 -0.08 0.01 -0.04 2.28 2.18 1wjoA9 PRO 52 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 1wjoA9 PRO 52 HG2 0.01 -0.07 0.01 -0.04 2.03 1.93 1wjoA9 PRO 52 HG3 0.01 0.06 0.03 -0.04 2.03 2.08 1wjoA9 PRO 52 HD2 0.01 0.07 0.13 -0.04 3.68 3.85 1wjoA9 PRO 52 HD3 0.02 0.43 -0.33 -0.04 3.65 3.72 1wjoA9 GLY 53 H -0.02 0.13 0.13 -0.55 8.43 8.13 1wjoA9 GLY 53 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.84 1wjoA9 GLY 53 HA3 -0.00 0.20 0.61 -0.51 4.01 4.30 1wjoA9 CYS 54 H -0.03 0.19 -0.60 -0.55 8.50 7.52 1wjoA9 CYS 54 HA -0.01 0.15 0.69 -0.75 4.58 4.65 1wjoA9 CYS 54 HB2 -0.04 -0.06 -0.01 -0.04 2.97 2.83 1wjoA9 CYS 54 HB3 -0.02 0.09 -0.05 -0.04 2.97 2.95 1wjoA9 ILE 55 H -0.07 0.07 0.02 -0.55 8.25 7.72 1wjoA9 ILE 55 HA -0.05 0.04 0.43 -0.75 4.18 3.85 1wjoA9 ILE 55 HB -0.22 -0.03 0.09 -0.04 1.89 1.68 1wjoA9 ILE 55 HG12 -0.08 0.10 -0.03 -0.04 1.49 1.43 1wjoA9 ILE 55 HG13 -0.08 -0.00 -0.00 -0.04 1.21 1.08 1wjoA9 ILE 55 HG23 -0.43 -0.02 -0.21 -0.04 0.93 0.23 1wjoA9 ILE 55 HD13 -0.11 0.01 -0.05 -0.04 0.88 0.70 1wjoA9 ASN 56 H 0.17 0.18 0.09 -0.55 8.53 8.42 1wjoA9 ASN 56 HA -0.05 0.20 0.91 -0.75 4.76 5.08 1wjoA9 ASN 56 HB2 0.05 0.19 -0.06 -0.04 2.88 3.02 1wjoA9 ASN 56 HB3 0.05 -0.03 0.19 -0.04 2.79 2.95 1wjoA9 ASN 56 HD21 0.02 0.05 -0.01 -0.04 7.03 7.04 1wjoA9 ASN 56 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 1wjoA9 TYR 57 H -0.15 0.30 -0.03 -0.55 8.29 7.85 1wjoA9 TYR 57 HA 0.03 0.03 0.37 -0.75 4.56 4.24 1wjoA9 TYR 57 HB2 0.02 0.00 0.06 -0.04 3.06 3.10 1wjoA9 TYR 57 HB3 0.01 0.09 -0.05 -0.04 2.98 2.99 1wjoA9 TYR 57 HD2 0.04 0.01 -0.02 -0.04 7.15 7.14 1wjoA9 TYR 57 HE2 0.04 0.01 -0.10 -0.04 6.85 6.76 1wjoA9 ASP 58 H 0.09 0.05 -0.26 -0.55 8.40 7.74 1wjoA9 ASP 58 HA 0.04 0.05 0.27 -0.75 4.63 4.23 1wjoA9 ASP 58 HB2 0.03 -0.03 0.05 -0.04 2.71 2.72 1wjoA9 ASP 58 HB3 0.00 0.03 -0.09 -0.04 2.70 2.60 1wjoA9 LEU 59 H -0.04 0.22 -0.73 -0.55 8.37 7.27 1wjoA9 LEU 59 HA -0.07 0.09 0.70 -0.75 4.35 4.30 1wjoA9 LEU 59 HB2 -0.41 0.05 0.08 -0.04 1.64 1.32 1wjoA9 LEU 59 HB3 -0.24 -0.06 0.03 -0.04 1.64 1.33 1wjoA9 LEU 59 HG -0.08 -0.07 -0.06 -0.04 1.64 1.39 1wjoA9 LEU 59 HD13 -0.14 -0.00 0.02 -0.04 0.93 0.76 1wjoA9 LEU 59 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.71 1wjoA9 VAL 60 H -0.05 0.05 0.11 -0.55 8.24 7.80 1wjoA9 VAL 60 HA -0.04 -0.07 0.42 -0.75 4.13 3.69 1wjoA9 VAL 60 HB 0.23 -0.01 0.13 -0.04 2.12 2.42 1wjoA9 VAL 60 HG13 0.14 0.06 0.02 -0.04 0.97 1.15 1wjoA9 VAL 60 HG23 0.13 -0.01 -0.00 -0.04 0.95 1.02 1wjoA9 LYS 61 H 0.02 0.01 0.17 -0.55 8.42 8.07 1wjoA9 LYS 61 HA 0.01 0.26 0.74 -0.75 4.32 4.57 1wjoA9 LYS 61 HB2 0.01 -0.05 0.06 -0.04 1.87 1.85 1wjoA9 LYS 61 HB3 0.01 -0.08 0.02 -0.04 1.79 1.70 1wjoA9 LYS 61 HG2 -0.01 0.22 -0.08 -0.04 1.46 1.55 1wjoA9 LYS 61 HG3 0.00 -0.09 0.02 -0.04 1.46 1.35 1wjoA9 LYS 61 HD2 0.00 -0.07 0.04 -0.04 1.69 1.62 1wjoA9 LYS 61 HD3 -0.00 0.08 0.06 -0.04 1.68 1.78 1wjoA9 LYS 61 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1wjoA9 LYS 61 HE3 -0.01 0.08 0.01 -0.04 2.99 3.03 1wjoA9 SER 62 H 0.00 0.26 0.14 -0.55 8.46 8.31 1wjoA9 SER 62 HA 0.00 0.05 0.43 -0.75 4.49 4.22 1wjoA9 SER 62 HB2 -0.02 -0.05 0.02 -0.04 3.95 3.86 1wjoA9 SER 62 HB3 -0.02 0.19 -0.20 -0.04 3.93 3.86 1wjoA9 GLY 63 H -0.00 0.18 0.06 -0.55 8.43 8.12 1wjoA9 GLY 63 HA2 -0.01 0.06 0.36 -0.51 4.01 3.90 1wjoA9 GLY 63 HA3 -0.00 0.19 0.88 -0.51 4.01 4.56 1wjoA9 ASN 64 H -0.00 0.29 0.01 -0.55 8.53 8.28 1wjoA9 ASN 64 HA 0.00 0.21 0.89 -0.75 4.76 5.11 1wjoA9 ASN 64 HB2 0.00 0.01 0.19 -0.04 2.88 3.04 1wjoA9 ASN 64 HB3 0.00 0.00 0.03 -0.04 2.79 2.78 1wjoA9 ASN 64 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 1wjoA9 ASN 64 HD22 -0.00 0.02 -0.07 -0.04 7.74 7.64 1wjoA9 LEU 65 H 0.00 0.27 -0.10 -0.55 8.37 7.99 1wjoA9 LEU 65 HA 0.01 0.06 0.67 -0.75 4.35 4.34 1wjoA9 LEU 65 HB2 0.00 0.06 0.07 -0.04 1.64 1.74 1wjoA9 LEU 65 HB3 0.01 -0.07 -0.10 -0.04 1.64 1.44 1wjoA9 LEU 65 HG 0.01 -0.03 -0.25 -0.04 1.64 1.32 1wjoA9 LEU 65 HD13 0.02 0.02 -0.06 -0.04 0.93 0.86 1wjoA9 LEU 65 HD23 0.01 0.00 -0.35 -0.04 0.89 0.51 1wjoA9 THR 66 H 0.01 0.15 0.20 -0.55 8.28 8.09 1wjoA9 THR 66 HA 0.01 0.22 0.51 -0.75 4.39 4.38 1wjoA9 THR 66 HB 0.01 0.14 0.11 -0.04 4.32 4.54 1wjoA9 THR 66 HG23 0.02 -0.07 0.06 -0.04 1.22 1.19 1wjoA9 GLU 67 H 0.02 0.20 0.14 -0.55 8.60 8.41 1wjoA9 GLU 67 HA 0.01 0.12 0.32 -0.75 4.29 3.99 1wjoA9 GLU 67 HB2 0.05 -0.06 0.10 -0.04 2.09 2.14 1wjoA9 GLU 67 HB3 0.09 0.06 0.02 -0.04 1.99 2.11 1wjoA9 GLU 67 HG2 0.03 0.05 0.07 -0.04 2.34 2.46 1wjoA9 GLU 67 HG3 0.02 -0.03 0.13 -0.04 2.34 2.42 1wjoA9 ASP 68 H 0.05 -0.04 -0.53 -0.55 8.40 7.33 1wjoA9 ASP 68 HA 0.12 0.13 0.50 -0.75 4.63 4.63 1wjoA9 ASP 68 HB2 0.04 0.00 0.07 -0.04 2.71 2.79 1wjoA9 ASP 68 HB3 0.04 -0.10 0.12 -0.04 2.70 2.72 1wjoA9 ASP 69 H 0.03 0.02 0.03 -0.55 8.40 7.94 1wjoA9 ASP 69 HA 0.03 0.06 0.36 -0.75 4.63 4.33 1wjoA9 ASP 69 HB2 0.02 -0.16 0.20 -0.04 2.71 2.72 1wjoA9 ASP 69 HB3 0.02 0.07 0.02 -0.04 2.70 2.76 1wjoA9 LYS 70 H 0.01 0.44 -0.38 -0.55 8.42 7.94 1wjoA9 LYS 70 HA -0.01 0.02 0.31 -0.75 4.32 3.89 1wjoA9 LYS 70 HB2 -0.08 0.04 -0.12 -0.04 1.87 1.67 1wjoA9 LYS 70 HB3 -0.12 0.09 -0.01 -0.04 1.79 1.70 1wjoA9 LYS 70 HG2 -0.02 -0.06 -0.04 -0.04 1.46 1.30 1wjoA9 LYS 70 HG3 -0.02 0.10 -0.29 -0.04 1.46 1.22 1wjoA9 LYS 70 HD2 -0.06 -0.07 -0.09 -0.04 1.69 1.43 1wjoA9 LYS 70 HD3 -0.04 0.04 -0.11 -0.04 1.68 1.53 1wjoA9 LYS 70 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1wjoA9 LYS 70 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 1wjoA9 HIS 71 H 0.04 0.40 -0.30 -0.55 8.41 8.01 1wjoA9 HIS 71 HA 0.02 -0.03 0.47 -0.75 4.63 4.35 1wjoA9 HIS 71 HB2 0.02 0.22 0.29 -0.04 3.26 3.75 1wjoA9 HIS 71 HB3 0.02 -0.09 0.01 -0.04 3.20 3.10 1wjoA9 HIS 71 HD2 0.01 0.18 0.10 -0.04 6.97 7.21 1wjoA9 HIS 71 HE1 0.01 -0.11 0.06 -0.04 7.75 7.67 1wjoA9 ASN 72 H 0.10 0.52 -0.06 -0.55 8.53 8.54 1wjoA9 ASN 72 HA 0.07 -0.02 0.42 -0.75 4.76 4.48 1wjoA9 ASN 72 HB2 0.04 0.08 0.21 -0.04 2.88 3.17 1wjoA9 ASN 72 HB3 0.02 0.00 -0.02 -0.04 2.79 2.76 1wjoA9 ASN 72 HD21 0.03 -0.05 -0.08 -0.04 7.03 6.88 1wjoA9 ASN 72 HD22 0.02 -0.02 -0.07 -0.04 7.74 7.63 1wjoA9 ASN 73 H 0.05 0.69 -0.06 -0.55 8.53 8.67 1wjoA9 ASN 73 HA 0.08 -0.03 0.41 -0.75 4.76 4.47 1wjoA9 ASN 73 HB2 0.04 0.14 0.06 -0.04 2.88 3.08 1wjoA9 ASN 73 HB3 0.07 0.04 0.02 -0.04 2.79 2.88 1wjoA9 ASN 73 HD21 0.05 0.19 -0.04 -0.04 7.03 7.19 1wjoA9 ASN 73 HD22 0.03 -0.14 -0.18 -0.04 7.74 7.42 1wjoA9 ALA 74 H 0.06 0.57 -0.16 -0.55 8.40 8.32 1wjoA9 ALA 74 HA 0.04 -0.06 0.38 -0.75 4.34 3.95 1wjoA9 ALA 74 HB3 0.04 0.03 0.13 -0.04 1.41 1.56 1wjoA9 LYS 75 H 0.09 0.63 -0.02 -0.55 8.42 8.57 1wjoA9 LYS 75 HA 0.06 -0.06 0.38 -0.75 4.32 3.94 1wjoA9 LYS 75 HB2 0.09 0.19 0.20 -0.04 1.87 2.31 1wjoA9 LYS 75 HB3 0.08 -0.03 0.01 -0.04 1.79 1.81 1wjoA9 LYS 75 HG2 0.06 -0.11 0.09 -0.04 1.46 1.46 1wjoA9 LYS 75 HG3 0.09 0.23 0.10 -0.04 1.46 1.84 1wjoA9 LYS 75 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1wjoA9 LYS 75 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.60 1wjoA9 LYS 75 HE2 0.05 -0.02 -0.16 -0.04 2.99 2.82 1wjoA9 LYS 75 HE3 0.06 0.06 0.02 -0.04 2.99 3.09 1wjoA9 TYR 76 H 0.19 0.48 -0.27 -0.55 8.29 8.13 1wjoA9 TYR 76 HA 0.01 -0.01 0.42 -0.75 4.56 4.22 1wjoA9 TYR 76 HB2 0.02 0.08 0.14 -0.04 3.06 3.27 1wjoA9 TYR 76 HB3 0.02 0.09 0.18 -0.04 2.98 3.24 1wjoA9 TYR 76 HD2 0.01 0.00 -0.00 -0.04 7.15 7.12 1wjoA9 TYR 76 HE2 -0.03 -0.07 -0.01 -0.04 6.85 6.70 1wjoA9 ALA 77 H 0.13 0.58 0.06 -0.55 8.40 8.62 1wjoA9 ALA 77 HA -0.07 -0.05 0.35 -0.75 4.34 3.81 1wjoA9 ALA 77 HB3 0.02 0.00 0.06 -0.04 1.41 1.46 1wjoA9 VAL 78 H -0.00 0.58 -0.46 -0.55 8.24 7.80 1wjoA9 VAL 78 HA -0.05 -0.01 0.40 -0.75 4.13 3.72 1wjoA9 VAL 78 HB 0.00 0.23 0.19 -0.04 2.12 2.50 1wjoA9 VAL 78 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1wjoA9 VAL 78 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.78 1wjoA9 SER 79 H -0.05 0.55 0.09 -0.55 8.46 8.51 1wjoA9 SER 79 HA -0.04 0.03 0.41 -0.75 4.49 4.13 1wjoA9 SER 79 HB2 -0.05 -0.03 0.03 -0.04 3.95 3.86 1wjoA9 SER 79 HB3 -0.02 -0.01 0.13 -0.04 3.93 3.99 1wjoA9 MET 80 H -0.25 0.63 -0.05 -0.55 8.47 8.25 1wjoA9 MET 80 HA -0.17 0.03 0.34 -0.75 4.52 3.97 1wjoA9 MET 80 HB2 -0.22 0.03 0.05 -0.04 2.15 1.98 1wjoA9 MET 80 HB3 -0.18 -0.01 -0.06 -0.04 2.03 1.74 1wjoA9 MET 80 HG2 -0.92 0.17 -0.03 -0.04 2.63 1.81 1wjoA9 MET 80 HG3 -0.58 -0.10 -0.07 -0.04 2.56 1.76 1wjoA9 MET 80 HE3 -0.12 0.00 -0.25 -0.04 2.10 1.69 1wjoA9 ALA 81 H -0.09 0.48 -0.28 -0.55 8.40 7.96 1wjoA9 ALA 81 HA -0.04 -0.01 0.32 -0.75 4.34 3.86 1wjoA9 ALA 81 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 1wjoA9 ARG 82 H -0.04 0.51 -0.02 -0.55 8.46 8.35 1wjoA9 ARG 82 HA -0.02 -0.01 0.49 -0.75 4.34 4.04 1wjoA9 ARG 82 HB2 -0.00 -0.07 0.08 -0.04 1.90 1.87 1wjoA9 ARG 82 HB3 -0.01 0.10 0.16 -0.04 1.80 2.00 1wjoA9 ARG 82 HG2 -0.03 0.22 0.22 -0.04 1.67 2.04 1wjoA9 ARG 82 HG3 -0.02 0.04 -0.09 -0.04 1.67 1.55 1wjoA9 ARG 82 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.14 1wjoA9 ARG 82 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.10 1wjoA9 ARG 83 H -0.05 0.37 -0.58 -0.55 8.46 7.65 1wjoA9 ARG 83 HA -0.02 -0.03 0.43 -0.75 4.34 3.96 1wjoA9 ARG 83 HB2 -0.07 0.08 0.26 -0.04 1.90 2.13 1wjoA9 ARG 83 HB3 -0.04 -0.06 -0.04 -0.04 1.80 1.62 1wjoA9 ARG 83 HG2 -0.03 -0.08 -0.01 -0.04 1.67 1.52 1wjoA9 ARG 83 HG3 -0.04 0.10 -0.00 -0.04 1.67 1.68 1wjoA9 ARG 83 HD2 -0.06 -0.10 -0.16 -0.04 3.22 2.86 1wjoA9 ARG 83 HD3 -0.11 -0.05 -0.27 -0.04 3.22 2.75 1wjoA9 ILE 84 H -0.04 0.72 0.05 -0.55 8.25 8.44 1wjoA9 ILE 84 HA -0.01 -0.01 0.40 -0.75 4.18 3.81 1wjoA9 ILE 84 HB 0.00 -0.03 0.07 -0.04 1.89 1.90 1wjoA9 ILE 84 HG12 -0.02 0.15 0.18 -0.04 1.49 1.76 1wjoA9 ILE 84 HG13 -0.01 0.08 -0.24 -0.04 1.21 1.01 1wjoA9 ILE 84 HG23 -0.03 -0.01 0.04 -0.04 0.93 0.89 1wjoA9 ILE 84 HD13 0.02 -0.06 -0.04 -0.04 0.88 0.76 1wjoA9 GLY 85 H -0.02 0.17 -0.79 -0.55 8.43 7.24 1wjoA9 GLY 85 HA2 -0.01 -0.00 0.23 -0.51 4.01 3.72 1wjoA9 GLY 85 HA3 -0.01 0.16 0.92 -0.51 4.01 4.57 1wjoA9 ALA 86 H -0.01 0.34 0.09 -0.55 8.40 8.26 1wjoA9 ALA 86 HA -0.03 0.10 0.72 -0.75 4.34 4.38 1wjoA9 ALA 86 HB3 -0.04 0.01 -0.27 -0.04 1.41 1.07 1wjoA9 ARG 87 H -0.02 0.19 0.07 -0.55 8.46 8.15 1wjoA9 ARG 87 HA 0.03 0.11 0.35 -0.75 4.34 4.08 1wjoA9 ARG 87 HB2 0.01 0.05 0.09 -0.04 1.90 2.01 1wjoA9 ARG 87 HB3 -0.02 -0.05 0.08 -0.04 1.80 1.77 1wjoA9 ARG 87 HG2 0.11 -0.05 -0.21 -0.04 1.67 1.48 1wjoA9 ARG 87 HG3 0.08 0.03 0.03 -0.04 1.67 1.77 1wjoA9 ARG 87 HD2 0.08 -0.02 -0.03 -0.04 3.22 3.21 1wjoA9 ARG 87 HD3 0.02 0.03 -0.01 -0.04 3.22 3.23 1wjoA9 VAL 88 H -0.07 0.01 -0.34 -0.55 8.24 7.29 1wjoA9 VAL 88 HA -0.29 -0.09 0.29 -0.75 4.13 3.29 1wjoA9 VAL 88 HB -0.14 0.03 0.04 -0.04 2.12 2.01 1wjoA9 VAL 88 HG13 -0.08 0.05 -0.12 -0.04 0.97 0.78 1wjoA9 VAL 88 HG23 -0.18 -0.03 -0.16 -0.04 0.95 0.54 1wjoA9 TYR 89 H -0.77 0.03 0.11 -0.55 8.29 7.12 1wjoA9 TYR 89 HA -0.03 0.31 0.86 -0.75 4.56 4.94 1wjoA9 TYR 89 HB2 -0.02 -0.06 0.19 -0.04 3.06 3.13 1wjoA9 TYR 89 HB3 -0.02 0.15 0.06 -0.04 2.98 3.13 1wjoA9 TYR 89 HD2 -0.02 0.11 -0.03 -0.04 7.15 7.17 1wjoA9 TYR 89 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.74 1wjoA9 ALA 90 H -0.13 0.09 -0.32 -0.55 8.40 7.50 1wjoA9 ALA 90 HA -0.03 -0.02 0.41 -0.75 4.34 3.95 1wjoA9 ALA 90 HB3 -0.10 0.01 -0.07 -0.04 1.41 1.21 1wjoA9 LEU 91 H 0.03 0.04 0.19 -0.55 8.37 8.08 1wjoA9 LEU 91 HA 0.03 0.23 0.40 -0.75 4.35 4.26 1wjoA9 LEU 91 HB2 0.03 -0.18 0.13 -0.04 1.64 1.57 1wjoA9 LEU 91 HB3 0.03 0.02 0.14 -0.04 1.64 1.79 1wjoA9 LEU 91 HG 0.05 -0.01 0.16 -0.04 1.64 1.79 1wjoA9 LEU 91 HD13 0.03 0.00 0.05 -0.04 0.93 0.96 1wjoA9 LEU 91 HD23 0.04 0.06 0.06 -0.04 0.89 1.01 1wjoA9 PRO 92 HA 0.03 0.15 0.34 -0.51 4.44 4.45 1wjoA9 PRO 92 HB2 0.09 0.04 0.04 -0.04 2.28 2.40 1wjoA9 PRO 92 HB3 0.04 0.11 0.07 -0.04 2.02 2.21 1wjoA9 PRO 92 HG2 0.05 0.00 0.04 -0.04 2.03 2.08 1wjoA9 PRO 92 HG3 0.03 0.12 0.08 -0.04 2.03 2.22 1wjoA9 PRO 92 HD2 0.03 0.05 0.24 -0.04 3.68 3.95 1wjoA9 PRO 92 HD3 0.03 0.28 0.18 -0.04 3.65 4.10 1wjoA9 GLU 93 H 0.06 0.09 -0.41 -0.55 8.60 7.80 1wjoA9 GLU 93 HA 0.21 0.18 0.60 -0.75 4.29 4.52 1wjoA9 GLU 93 HB2 0.07 -0.00 0.00 -0.04 2.09 2.12 1wjoA9 GLU 93 HB3 0.16 0.04 0.04 -0.04 1.99 2.19 1wjoA9 GLU 93 HG2 0.08 0.06 0.00 -0.04 2.34 2.44 1wjoA9 GLU 93 HG3 0.07 -0.06 -0.00 -0.04 2.34 2.30 1wjoA9 ASP 94 H 0.03 0.22 -0.25 -0.55 8.40 7.86 1wjoA9 ASP 94 HA 0.02 0.04 0.33 -0.75 4.63 4.27 1wjoA9 ASP 94 HB2 -0.01 -0.09 0.08 -0.04 2.71 2.66 1wjoA9 ASP 94 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 1wjoA9 LEU 95 H 0.01 0.20 -0.65 -0.55 8.37 7.38 1wjoA9 LEU 95 HA 0.00 0.04 0.35 -0.75 4.35 3.98 1wjoA9 LEU 95 HB2 -0.00 0.16 0.01 -0.04 1.64 1.78 1wjoA9 LEU 95 HB3 -0.00 0.07 -0.08 -0.04 1.64 1.59 1wjoA9 LEU 95 HG -0.04 0.01 -0.11 -0.04 1.64 1.47 1wjoA9 LEU 95 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.80 1wjoA9 LEU 95 HD23 -0.09 -0.02 -0.11 -0.04 0.89 0.63 1wjoA9 VAL 96 H -0.03 0.19 -0.20 -0.55 8.24 7.65 1wjoA9 VAL 96 HA -0.10 0.16 0.39 -0.75 4.13 3.82 1wjoA9 VAL 96 HB -0.14 0.08 0.21 -0.04 2.12 2.23 1wjoA9 VAL 96 HG13 -0.27 -0.00 -0.08 -0.04 0.97 0.57 1wjoA9 VAL 96 HG23 -0.64 0.04 -0.01 -0.04 0.95 0.30 1wjoA9 GLU 97 H -0.01 0.39 -0.14 -0.55 8.60 8.29 1wjoA9 GLU 97 HA -0.00 0.13 0.50 -0.75 4.29 4.16 1wjoA9 GLU 97 HB2 0.02 -0.07 0.02 -0.04 2.09 2.02 1wjoA9 GLU 97 HB3 0.02 0.02 0.11 -0.04 1.99 2.09 1wjoA9 GLU 97 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 1wjoA9 GLU 97 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.29 1wjoA9 VAL 98 H 0.01 0.15 -1.03 -0.55 8.24 6.82 1wjoA9 VAL 98 HA 0.06 -0.03 0.22 -0.75 4.13 3.62 1wjoA9 VAL 98 HB 0.04 0.20 0.05 -0.04 2.12 2.37 1wjoA9 VAL 98 HG13 0.09 -0.07 -0.09 -0.04 0.97 0.86 1wjoA9 VAL 98 HG23 0.03 0.04 -0.14 -0.04 0.95 0.84 1wjoA9 LYS 99 H 0.03 0.30 -0.24 -0.55 8.42 7.96 1wjoA9 LYS 99 HA 0.03 0.17 0.37 -0.75 4.32 4.14 1wjoA9 LYS 99 HB2 0.01 -0.19 0.23 -0.04 1.87 1.88 1wjoA9 LYS 99 HB3 0.01 -0.04 0.11 -0.04 1.79 1.83 1wjoA9 LYS 99 HG2 0.02 0.11 0.01 -0.04 1.46 1.57 1wjoA9 LYS 99 HG3 0.02 0.12 0.14 -0.04 1.46 1.70 1wjoA9 LYS 99 HD2 0.01 -0.13 0.04 -0.04 1.69 1.58 1wjoA9 LYS 99 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1wjoA9 LYS 99 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 1wjoA9 LYS 99 HE3 0.02 0.08 -0.03 -0.04 2.99 3.02 1wjoA9 PRO 100 HA 0.14 0.04 0.45 -0.51 4.44 4.56 1wjoA9 PRO 100 HB2 0.13 -0.06 0.03 -0.04 2.28 2.34 1wjoA9 PRO 100 HB3 0.18 0.11 -0.08 -0.04 2.02 2.19 1wjoA9 PRO 100 HG2 0.05 -0.03 0.01 -0.04 2.03 2.03 1wjoA9 PRO 100 HG3 0.07 0.06 0.07 -0.04 2.03 2.18 1wjoA9 PRO 100 HD2 0.04 -0.03 0.25 -0.04 3.68 3.89 1wjoA9 PRO 100 HD3 0.06 0.49 0.33 -0.04 3.65 4.49 1wjoA9 LYS 101 H 0.01 0.03 -0.66 -0.55 8.42 7.25 1wjoA9 LYS 101 HA -0.03 0.18 0.61 -0.75 4.32 4.33 1wjoA9 LYS 101 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.80 1wjoA9 LYS 101 HB3 -0.01 0.05 0.01 -0.04 1.79 1.79 1wjoA9 LYS 101 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 1wjoA9 LYS 101 HG3 0.01 0.03 0.00 -0.04 1.46 1.46 1wjoA9 LYS 101 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1wjoA9 LYS 101 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1wjoA9 LYS 101 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1wjoA9 LYS 101 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 1wjoA9 MET 102 H -0.03 0.16 -0.07 -0.55 8.47 7.98 1wjoA9 MET 102 HA -0.09 0.24 0.87 -0.75 4.52 4.79 1wjoA9 MET 102 HB2 -0.04 0.00 0.11 -0.04 2.15 2.18 1wjoA9 MET 102 HB3 -0.07 0.00 -0.02 -0.04 2.03 1.90 1wjoA9 MET 102 HG2 -0.03 -0.05 -0.19 -0.04 2.63 2.33 1wjoA9 MET 102 HG3 -0.02 -0.00 0.00 -0.04 2.56 2.50 1wjoA9 MET 102 HE3 -0.04 -0.01 -0.00 -0.04 2.10 2.01 1wjoA9 VAL 103 H -0.04 0.49 0.12 -0.55 8.24 8.26 1wjoA9 VAL 103 HA -0.10 0.03 0.23 -0.75 4.13 3.54 1wjoA9 VAL 103 HB 0.08 0.08 -0.09 -0.04 2.12 2.15 1wjoA9 VAL 103 HG13 0.22 -0.03 -0.12 -0.04 0.97 1.00 1wjoA9 VAL 103 HG23 0.02 -0.05 -0.26 -0.04 0.95 0.63 1wjoA9 MET 104 H -0.23 0.12 -0.91 -0.55 8.47 6.90 1wjoA9 MET 104 HA -1.16 0.01 0.33 -0.75 4.52 2.95 1wjoA9 MET 104 HB2 -0.59 0.21 0.00 -0.04 2.15 1.73 1wjoA9 MET 104 HB3 -0.31 0.07 -0.08 -0.04 2.03 1.68 1wjoA9 MET 104 HG2 -0.42 -0.05 -0.11 -0.04 2.63 2.01 1wjoA9 MET 104 HG3 -1.02 -0.06 0.01 -0.04 2.56 1.45 1wjoA9 MET 104 HE3 -0.10 0.00 -0.09 -0.04 2.10 1.87 1wjoA9 THR 105 H -0.19 0.48 -0.12 -0.55 8.28 7.91 1wjoA9 THR 105 HA -0.13 0.04 0.56 -0.75 4.39 4.10 1wjoA9 THR 105 HB -0.13 0.03 0.10 -0.04 4.32 4.27 1wjoA9 THR 105 HG23 -0.16 0.01 -0.06 -0.04 1.22 0.97 1wjoA9 VAL 106 H -0.15 0.28 -0.56 -0.55 8.24 7.26 1wjoA9 VAL 106 HA -0.16 0.08 0.39 -0.75 4.13 3.68 1wjoA9 VAL 106 HB -0.25 0.14 0.07 -0.04 2.12 2.04 1wjoA9 VAL 106 HG13 -0.36 0.00 -0.14 -0.04 0.97 0.43 1wjoA9 VAL 106 HG23 -0.14 -0.03 -0.25 -0.04 0.95 0.50 1wjoA9 PHE 107 H 0.01 0.29 -0.30 -0.55 8.34 7.79 1wjoA9 PHE 107 HA 0.03 0.20 0.66 -0.75 4.62 4.75 1wjoA9 PHE 107 HB2 0.08 0.08 0.11 -0.04 3.15 3.38 1wjoA9 PHE 107 HB3 0.13 -0.01 -0.08 -0.04 3.06 3.06 1wjoA9 PHE 107 HD2 0.19 0.06 -0.08 -0.04 7.28 7.41 1wjoA9 PHE 107 HE2 0.14 0.01 -0.17 -0.04 7.38 7.33 1wjoA9 PHE 107 HZ 0.09 -0.11 -0.18 -0.04 7.32 7.08 1wjoA9 ALA 108 H 0.05 0.38 0.05 -0.55 8.40 8.34 1wjoA9 ALA 108 HA -0.11 0.04 0.43 -0.75 4.34 3.94 1wjoA9 ALA 108 HB3 -0.07 0.06 0.11 -0.04 1.41 1.47 1wjoA9 CYS 109 H -0.08 0.35 -0.30 -0.55 8.50 7.92 1wjoA9 CYS 109 HA -0.10 0.01 0.33 -0.75 4.58 4.07 1wjoA9 CYS 109 HB2 -0.11 0.22 0.16 -0.04 2.97 3.20 1wjoA9 CYS 109 HB3 -0.09 0.10 -0.08 -0.04 2.97 2.86 1wjoA9 LEU 110 H -0.08 0.21 -1.06 -0.55 8.37 6.89 1wjoA9 LEU 110 HA -0.05 0.23 0.79 -0.75 4.35 4.57 1wjoA9 LEU 110 HB2 0.09 0.09 0.09 -0.04 1.64 1.87 1wjoA9 LEU 110 HB3 0.10 -0.00 -0.02 -0.04 1.64 1.67 1wjoA9 LEU 110 HG -0.04 -0.01 -0.14 -0.04 1.64 1.40 1wjoA9 LEU 110 HD13 0.00 -0.00 0.03 -0.04 0.93 0.91 1wjoA9 LEU 110 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.72 1wjoA9 MET 111 H -0.32 0.36 0.16 -0.55 8.47 8.12 1wjoA9 MET 111 HA -2.45 0.07 0.41 -0.75 4.52 1.80 1wjoA9 MET 111 HB2 -2.24 -0.03 0.06 -0.04 2.15 -0.10 1wjoA9 MET 111 HB3 -0.69 -0.01 0.08 -0.04 2.03 1.36 1wjoA9 MET 111 HG2 -0.38 0.14 0.22 -0.04 2.63 2.57 1wjoA9 MET 111 HG3 -0.60 0.05 -0.28 -0.04 2.56 1.69 1wjoA9 MET 111 HE3 -0.16 0.01 -0.05 -0.04 2.10 1.85 1wjoA9 GLY 112 H -0.33 0.60 -0.06 -0.55 8.43 8.10 1wjoA9 GLY 112 HA2 -0.22 0.01 0.35 -0.51 4.01 3.65 1wjoA9 GLY 112 HA3 -0.16 0.01 0.25 -0.51 4.01 3.59 1wjoA9 ARG 113 H -0.12 0.14 -0.26 -0.55 8.46 7.67 1wjoA9 ARG 113 HA -0.03 0.02 0.35 -0.75 4.34 3.93 1wjoA9 ARG 113 HB2 -0.03 -0.03 0.13 -0.04 1.90 1.93 1wjoA9 ARG 113 HB3 -0.01 0.07 0.07 -0.04 1.80 1.89 1wjoA9 ARG 113 HG2 0.00 0.11 0.02 -0.04 1.67 1.76 1wjoA9 ARG 113 HG3 0.02 0.02 -0.10 -0.04 1.67 1.56 1wjoA9 ARG 113 HD2 -0.01 -0.02 0.06 -0.04 3.22 3.21 1wjoA9 ARG 113 HD3 -0.01 -0.05 0.04 -0.04 3.22 3.16 1wjoA9 GLY 114 H -0.04 0.29 -0.32 -0.55 8.43 7.81 1wjoA9 GLY 114 HA2 0.17 0.03 0.35 -0.51 4.01 4.05 1wjoA9 GLY 114 HA3 0.40 -0.06 0.27 -0.51 4.01 4.12 1wjoA9 MET 115 H -0.03 0.46 -0.26 -0.55 8.47 8.09 1wjoA9 MET 115 HA 0.25 -0.17 0.41 -0.75 4.52 4.25 1wjoA9 MET 115 HB2 -0.06 0.29 0.24 -0.04 2.15 2.58 1wjoA9 MET 115 HB3 0.03 -0.04 0.02 -0.04 2.03 2.00 1wjoA9 MET 115 HG2 0.15 -0.09 0.06 -0.04 2.63 2.71 1wjoA9 MET 115 HG3 -0.33 0.14 -0.01 -0.04 2.56 2.32 1wjoA9 MET 115 HE3 0.12 -0.02 0.00 -0.04 2.10 2.16 1wjoA9 LYS 116 H 0.13 -0.03 0.26 -0.55 8.42 8.23 1wjoA9 LYS 116 HA 0.05 0.21 0.68 -0.75 4.32 4.51 1wjoA9 LYS 116 HB2 0.06 -0.10 0.08 -0.04 1.87 1.88 1wjoA9 LYS 116 HB3 0.04 -0.08 0.13 -0.04 1.79 1.84 1wjoA9 LYS 116 HG2 0.09 0.33 0.12 -0.04 1.46 1.97 1wjoA9 LYS 116 HG3 0.06 -0.08 0.07 -0.04 1.46 1.47 1wjoA9 LYS 116 HD2 0.05 -0.02 0.05 -0.04 1.69 1.73 1wjoA9 LYS 116 HD3 0.04 -0.09 0.07 -0.04 1.68 1.65 1wjoA9 LYS 116 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 1wjoA9 LYS 116 HE3 0.07 0.29 -0.10 -0.04 2.99 3.21 1wjoA9 ARG 117 H 0.03 0.26 0.17 -0.55 8.46 8.36 1wjoA9 ARG 117 HA 0.03 0.03 0.60 -0.75 4.34 4.24 1wjoA9 ARG 117 HB2 0.02 -0.06 0.08 -0.04 1.90 1.89 1wjoA9 ARG 117 HB3 0.02 0.13 -0.27 -0.04 1.80 1.64 1wjoA9 ARG 117 HG2 0.01 0.06 -0.17 -0.04 1.67 1.54 1wjoA9 ARG 117 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.54 1wjoA9 ARG 117 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1wjoA9 ARG 117 HD3 0.01 0.11 -0.15 -0.04 3.22 3.15 1wjoA9 VAL 118 H 0.02 0.08 0.12 -0.55 8.24 7.91 1wjoA9 VAL 118 HA 0.01 0.01 0.39 -0.75 4.13 3.78 1wjoA9 VAL 118 HB 0.01 0.05 0.01 -0.04 2.12 2.15 1wjoA9 VAL 118 HG13 0.01 -0.01 0.07 -0.04 0.97 1.01 1wjoA9 VAL 118 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 1wjoA9 SER 119 H 0.01 0.12 0.22 -0.55 8.46 8.26 1wjoA9 SER 119 HA 0.01 0.17 0.96 -0.75 4.49 4.87 1wjoA9 SER 119 HB2 0.01 -0.03 0.00 -0.04 3.95 3.89 1wjoA9 SER 119 HB3 0.01 0.10 0.05 -0.04 3.93 4.05 1wjoA9 GLY 120 H 0.01 0.17 0.05 -0.55 8.43 8.11 1wjoA9 GLY 120 HA2 0.01 0.23 0.97 -0.51 4.01 4.70 1wjoA9 GLY 120 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 1wjoA9 PRO 121 HA 0.00 0.04 0.39 -0.51 4.44 4.37 1wjoA9 PRO 121 HB2 0.00 -0.14 -0.01 -0.04 2.28 2.09 1wjoA9 PRO 121 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1wjoA9 PRO 121 HG2 0.00 0.06 -0.08 -0.04 2.03 1.98 1wjoA9 PRO 121 HG3 0.00 0.08 -0.00 -0.04 2.03 2.07 1wjoA9 PRO 121 HD2 0.01 0.16 0.16 -0.04 3.68 3.97 1wjoA9 PRO 121 HD3 0.01 0.09 -0.29 -0.04 3.65 3.41 1wjoA9 SER 122 H 0.00 -0.01 0.12 -0.55 8.46 8.03 1wjoA9 SER 122 HA 0.00 0.28 0.88 -0.75 4.49 4.90 1wjoA9 SER 122 HB2 0.00 0.06 0.01 -0.04 3.95 3.98 1wjoA9 SER 122 HB3 0.00 -0.13 0.17 -0.04 3.93 3.93 1wjoA9 SER 123 H 0.00 0.03 0.13 -0.55 8.46 8.08 1wjoA9 SER 123 HA 0.00 0.07 0.36 -0.75 4.49 4.16 1wjoA9 SER 123 HB2 0.00 -0.07 0.17 -0.04 3.95 4.01 1wjoA9 SER 123 HB3 0.00 0.04 -0.01 -0.04 3.93 3.93 1wjoA9 GLY 124 H 0.00 0.03 -0.21 -0.55 8.43 7.71 1wjoA9 GLY 124 HA2 0.00 0.14 0.00 -0.51 4.01 3.64 1wjoA9 GLY 124 HA3 0.00 0.19 0.43 -0.51 4.01 4.11