============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 43 1.000 5.771 1.939 6.390 -99.200 -91.000 TYR 44 0.840 1.977 5.219 -0.090 -99.200 -91.000 TYR 48 0.840 -6.778 -0.226 -5.990 -99.200 -91.000 HIS 52 0.900 -9.368 3.885 4.691 -99.200 -91.000 TYR 54 0.840 -1.795 3.022 6.703 -99.200 -91.000 TYR 59 0.840 10.063 -3.008 -2.520 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kybA9 MET 1 HA -0.01 0.02 0.24 -0.75 4.52 4.01 2kybA9 MET 1 HB2 -0.00 0.01 0.06 -0.04 2.15 2.18 2kybA9 MET 1 HB3 -0.00 -0.13 0.12 -0.04 2.03 1.97 2kybA9 MET 1 HG2 -0.01 0.03 -0.22 -0.04 2.63 2.40 2kybA9 MET 1 HG3 -0.01 0.00 -0.01 -0.04 2.56 2.50 2kybA9 MET 1 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 2kybA9 LYS 2 H -0.00 0.14 0.06 -0.55 8.42 8.06 2kybA9 LYS 2 HA -0.02 0.10 0.45 -0.75 4.32 4.09 2kybA9 LYS 2 HB2 -0.00 0.11 0.15 -0.04 1.87 2.09 2kybA9 LYS 2 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.80 2kybA9 LYS 2 HG2 0.00 -0.03 0.06 -0.04 1.46 1.46 2kybA9 LYS 2 HG3 0.01 -0.01 -0.11 -0.04 1.46 1.30 2kybA9 LYS 2 HD2 0.01 0.09 0.03 -0.04 1.69 1.78 2kybA9 LYS 2 HD3 0.00 -0.03 0.03 -0.04 1.68 1.65 2kybA9 LYS 2 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2kybA9 LYS 2 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2kybA9 THR 3 H -0.01 0.33 -1.13 -0.55 8.28 6.92 2kybA9 THR 3 HA 0.00 0.16 0.90 -0.75 4.39 4.71 2kybA9 THR 3 HB 0.02 -0.05 -0.00 -0.04 4.32 4.25 2kybA9 THR 3 HG23 0.02 -0.02 -0.25 -0.04 1.22 0.93 2kybA9 GLY 4 H 0.01 0.26 0.25 -0.55 8.43 8.40 2kybA9 GLY 4 HA2 -0.01 0.15 0.74 -0.51 4.01 4.38 2kybA9 GLY 4 HA3 -0.02 0.04 0.25 -0.51 4.01 3.77 2kybA9 ILE 5 H 0.01 0.18 0.13 -0.55 8.25 8.02 2kybA9 ILE 5 HA 0.02 0.19 0.78 -0.75 4.18 4.41 2kybA9 ILE 5 HB 0.01 -0.01 0.04 -0.04 1.89 1.89 2kybA9 ILE 5 HG12 0.01 0.05 -0.16 -0.04 1.49 1.35 2kybA9 ILE 5 HG13 0.01 -0.06 -0.22 -0.04 1.21 0.90 2kybA9 ILE 5 HG23 0.02 0.03 -0.12 -0.04 0.93 0.82 2kybA9 ILE 5 HD13 0.01 0.01 -0.05 -0.04 0.88 0.80 2kybA9 VAL 6 H 0.03 0.21 0.08 -0.55 8.24 8.01 2kybA9 VAL 6 HA 0.09 0.14 0.51 -0.75 4.13 4.10 2kybA9 VAL 6 HB 0.02 -0.38 0.19 -0.04 2.12 1.91 2kybA9 VAL 6 HG13 0.03 0.05 -0.19 -0.04 0.97 0.83 2kybA9 VAL 6 HG23 0.03 0.10 -0.04 -0.04 0.95 0.99 2kybA9 ASN 7 H 0.17 0.23 0.09 -0.55 8.53 8.47 2kybA9 ASN 7 HA 0.05 0.02 0.39 -0.75 4.76 4.47 2kybA9 ASN 7 HB2 0.25 -0.06 0.16 -0.04 2.88 3.19 2kybA9 ASN 7 HB3 0.05 0.04 0.03 -0.04 2.79 2.87 2kybA9 ASN 7 HD21 -0.16 -0.12 0.09 -0.04 7.03 6.80 2kybA9 ASN 7 HD22 -0.09 -0.03 0.12 -0.04 7.74 7.71 2kybA9 VAL 8 H 0.04 0.15 0.25 -0.55 8.24 8.12 2kybA9 VAL 8 HA 0.04 -0.10 0.40 -0.75 4.13 3.71 2kybA9 VAL 8 HB 0.02 0.03 0.06 -0.04 2.12 2.19 2kybA9 VAL 8 HG13 0.02 0.00 0.04 -0.04 0.97 0.99 2kybA9 VAL 8 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 2kybA9 SER 9 H 0.03 0.06 0.10 -0.55 8.46 8.12 2kybA9 SER 9 HA 0.03 0.09 0.47 -0.75 4.49 4.33 2kybA9 SER 9 HB2 0.06 -0.02 0.00 -0.04 3.95 3.95 2kybA9 SER 9 HB3 0.07 0.19 -0.18 -0.04 3.93 3.97 2kybA9 SER 10 H 0.03 0.12 0.02 -0.55 8.46 8.09 2kybA9 SER 10 HA 0.01 0.17 0.67 -0.75 4.49 4.59 2kybA9 SER 10 HB2 0.02 0.02 0.14 -0.04 3.95 4.08 2kybA9 SER 10 HB3 0.01 0.03 0.17 -0.04 3.93 4.10 2kybA9 SER 11 H -0.01 0.23 0.18 -0.55 8.46 8.31 2kybA9 SER 11 HA -0.03 0.14 0.89 -0.75 4.49 4.73 2kybA9 SER 11 HB2 -0.02 0.02 -0.10 -0.04 3.95 3.81 2kybA9 SER 11 HB3 -0.02 -0.03 0.04 -0.04 3.93 3.88 2kybA9 LEU 12 H -0.06 0.64 0.27 -0.55 8.37 8.68 2kybA9 LEU 12 HA -0.14 0.11 0.85 -0.75 4.35 4.42 2kybA9 LEU 12 HB2 -0.09 0.10 -0.04 -0.04 1.64 1.58 2kybA9 LEU 12 HB3 -0.10 0.01 -0.09 -0.04 1.64 1.41 2kybA9 LEU 12 HG -0.16 0.01 -0.12 -0.04 1.64 1.33 2kybA9 LEU 12 HD13 -0.59 0.01 0.02 -0.04 0.93 0.33 2kybA9 LEU 12 HD23 -0.12 0.04 -0.36 -0.04 0.89 0.40 2kybA9 ASN 13 H -0.08 0.15 0.19 -0.55 8.53 8.25 2kybA9 ASN 13 HA -0.03 0.16 0.77 -0.75 4.76 4.91 2kybA9 ASN 13 HB2 -0.01 -0.04 0.17 -0.04 2.88 2.96 2kybA9 ASN 13 HB3 -0.01 0.06 0.01 -0.04 2.79 2.80 2kybA9 ASN 13 HD21 -0.01 -0.02 0.06 -0.04 7.03 7.02 2kybA9 ASN 13 HD22 -0.01 0.03 0.02 -0.04 7.74 7.73 2kybA9 VAL 14 H -0.02 0.36 0.08 -0.55 8.24 8.11 2kybA9 VAL 14 HA 0.01 0.36 0.86 -0.75 4.13 4.60 2kybA9 VAL 14 HB -0.01 -0.15 -0.15 -0.04 2.12 1.78 2kybA9 VAL 14 HG13 -0.00 0.06 -0.12 -0.04 0.97 0.87 2kybA9 VAL 14 HG23 -0.04 -0.01 -0.27 -0.04 0.95 0.59 2kybA9 ARG 15 H 0.04 0.51 0.28 -0.55 8.46 8.73 2kybA9 ARG 15 HA -0.02 0.22 0.65 -0.75 4.34 4.43 2kybA9 ARG 15 HB2 -0.12 0.04 0.05 -0.04 1.90 1.83 2kybA9 ARG 15 HB3 -0.17 -0.18 0.16 -0.04 1.80 1.57 2kybA9 ARG 15 HG2 -0.06 0.17 -0.09 -0.04 1.67 1.65 2kybA9 ARG 15 HG3 -0.02 0.01 -0.09 -0.04 1.67 1.53 2kybA9 ARG 15 HD2 -0.31 -0.07 -0.06 -0.04 3.22 2.75 2kybA9 ARG 15 HD3 -0.24 0.17 0.01 -0.04 3.22 3.12 2kybA9 SER 16 H -0.07 0.16 0.17 -0.55 8.46 8.17 2kybA9 SER 16 HA 0.14 0.20 0.67 -0.75 4.49 4.75 2kybA9 SER 16 HB2 0.00 0.03 0.07 -0.04 3.95 4.00 2kybA9 SER 16 HB3 -0.00 0.05 0.05 -0.04 3.93 3.99 2kybA9 SER 17 H -0.29 0.04 0.03 -0.55 8.46 7.69 2kybA9 SER 17 HA -1.21 0.22 0.48 -0.75 4.49 3.23 2kybA9 SER 17 HB2 -0.33 -0.08 0.09 -0.04 3.95 3.59 2kybA9 SER 17 HB3 -0.28 0.14 -0.22 -0.04 3.93 3.52 2kybA9 ALA 18 H -0.38 0.20 -0.01 -0.55 8.40 7.66 2kybA9 ALA 18 HA -0.91 0.18 0.61 -0.75 4.34 3.47 2kybA9 ALA 18 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2kybA9 SER 19 H -0.43 0.32 -0.45 -0.55 8.46 7.35 2kybA9 SER 19 HA -0.12 0.16 0.77 -0.75 4.49 4.53 2kybA9 SER 19 HB2 -0.12 0.10 -0.16 -0.04 3.95 3.73 2kybA9 SER 19 HB3 -0.15 -0.02 -0.05 -0.04 3.93 3.67 2kybA9 THR 20 H -0.05 0.21 0.13 -0.55 8.28 8.02 2kybA9 THR 20 HA -0.04 0.15 0.45 -0.75 4.39 4.20 2kybA9 THR 20 HB 0.04 0.02 0.10 -0.04 4.32 4.43 2kybA9 THR 20 HG23 -0.00 0.01 0.02 -0.04 1.22 1.20 2kybA9 SER 21 H -0.05 -0.02 -0.23 -0.55 8.46 7.61 2kybA9 SER 21 HA -0.03 0.15 0.42 -0.75 4.49 4.28 2kybA9 SER 21 HB2 -0.04 -0.04 -0.04 -0.04 3.95 3.78 2kybA9 SER 21 HB3 -0.03 0.04 0.06 -0.04 3.93 3.96 2kybA9 SER 22 H -0.09 0.15 -0.76 -0.55 8.46 7.22 2kybA9 SER 22 HA -0.07 -0.03 0.40 -0.75 4.49 4.03 2kybA9 SER 22 HB2 -0.16 -0.14 0.07 -0.04 3.95 3.67 2kybA9 SER 22 HB3 -0.15 0.18 0.15 -0.04 3.93 4.07 2kybA9 LYS 23 H -0.04 0.04 0.18 -0.55 8.42 8.05 2kybA9 LYS 23 HA -0.02 0.10 0.40 -0.75 4.32 4.05 2kybA9 LYS 23 HB2 -0.02 -0.03 0.02 -0.04 1.87 1.80 2kybA9 LYS 23 HB3 -0.02 0.02 0.09 -0.04 1.79 1.84 2kybA9 LYS 23 HG2 -0.02 0.03 0.05 -0.04 1.46 1.48 2kybA9 LYS 23 HG3 -0.03 0.01 0.12 -0.04 1.46 1.52 2kybA9 LYS 23 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.64 2kybA9 LYS 23 HD3 -0.01 0.02 0.03 -0.04 1.68 1.67 2kybA9 LYS 23 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 2kybA9 LYS 23 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.95 2kybA9 VAL 24 H -0.02 0.11 0.14 -0.55 8.24 7.92 2kybA9 VAL 24 HA -0.01 0.12 0.57 -0.75 4.13 4.05 2kybA9 VAL 24 HB -0.01 -0.02 0.18 -0.04 2.12 2.24 2kybA9 VAL 24 HG13 -0.01 -0.03 0.05 -0.04 0.97 0.93 2kybA9 VAL 24 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.95 2kybA9 ILE 25 H -0.00 0.45 0.36 -0.55 8.25 8.51 2kybA9 ILE 25 HA 0.00 0.11 0.71 -0.75 4.18 4.25 2kybA9 ILE 25 HB 0.01 -0.06 -0.02 -0.04 1.89 1.77 2kybA9 ILE 25 HG12 0.02 0.02 -0.13 -0.04 1.49 1.37 2kybA9 ILE 25 HG13 0.01 -0.02 0.13 -0.04 1.21 1.29 2kybA9 ILE 25 HG23 0.03 0.00 -0.22 -0.04 0.93 0.70 2kybA9 ILE 25 HD13 0.04 -0.01 0.02 -0.04 0.88 0.89 2kybA9 GLY 26 H -0.00 0.24 0.17 -0.55 8.43 8.29 2kybA9 GLY 26 HA2 -0.01 0.12 0.42 -0.51 4.01 4.03 2kybA9 GLY 26 HA3 -0.00 0.02 0.34 -0.51 4.01 3.85 2kybA9 SER 27 H -0.02 0.26 0.13 -0.55 8.46 8.28 2kybA9 SER 27 HA -0.03 0.07 0.78 -0.75 4.49 4.56 2kybA9 SER 27 HB2 -0.02 -0.04 -0.00 -0.04 3.95 3.85 2kybA9 SER 27 HB3 -0.03 0.06 0.03 -0.04 3.93 3.95 2kybA9 LEU 28 H -0.05 0.52 0.19 -0.55 8.37 8.48 2kybA9 LEU 28 HA -0.08 0.14 0.87 -0.75 4.35 4.52 2kybA9 LEU 28 HB2 -0.07 -0.03 -0.13 -0.04 1.64 1.36 2kybA9 LEU 28 HB3 -0.07 -0.04 -0.08 -0.04 1.64 1.41 2kybA9 LEU 28 HG -0.12 -0.01 0.07 -0.04 1.64 1.53 2kybA9 LEU 28 HD13 -0.23 0.01 -0.08 -0.04 0.93 0.58 2kybA9 LEU 28 HD23 -0.07 0.00 -0.15 -0.04 0.89 0.63 2kybA9 SER 29 H -0.09 0.13 0.15 -0.55 8.46 8.11 2kybA9 SER 29 HA -0.04 0.12 0.74 -0.75 4.49 4.55 2kybA9 SER 29 HB2 -0.03 0.08 0.09 -0.04 3.95 4.06 2kybA9 SER 29 HB3 -0.04 0.01 0.07 -0.04 3.93 3.93 2kybA9 GLY 30 H -0.02 0.21 0.18 -0.55 8.43 8.25 2kybA9 GLY 30 HA2 -0.00 0.06 0.38 -0.51 4.01 3.94 2kybA9 GLY 30 HA3 0.01 -0.01 0.23 -0.51 4.01 3.73 2kybA9 ASN 31 H 0.02 0.27 0.07 -0.55 8.53 8.35 2kybA9 ASN 31 HA 0.01 0.06 0.36 -0.75 4.76 4.44 2kybA9 ASN 31 HB2 0.01 -0.09 -0.23 -0.04 2.88 2.53 2kybA9 ASN 31 HB3 0.00 0.14 0.19 -0.04 2.79 3.08 2kybA9 ASN 31 HD21 0.01 0.00 0.17 -0.04 7.03 7.18 2kybA9 ASN 31 HD22 0.01 -0.01 0.05 -0.04 7.74 7.74 2kybA9 THR 32 H -0.01 0.05 -0.30 -0.55 8.28 7.47 2kybA9 THR 32 HA -0.03 0.10 0.61 -0.75 4.39 4.32 2kybA9 THR 32 HB -0.08 -0.01 -0.01 -0.04 4.32 4.18 2kybA9 THR 32 HG23 -0.21 0.03 -0.05 -0.04 1.22 0.95 2kybA9 LYS 33 H 0.00 0.12 0.16 -0.55 8.42 8.15 2kybA9 LYS 33 HA 0.03 0.21 0.67 -0.75 4.32 4.47 2kybA9 LYS 33 HB2 0.04 0.03 0.06 -0.04 1.87 1.96 2kybA9 LYS 33 HB3 0.08 -0.03 0.09 -0.04 1.79 1.89 2kybA9 LYS 33 HG2 0.07 -0.03 -0.22 -0.04 1.46 1.24 2kybA9 LYS 33 HG3 0.04 0.04 0.00 -0.04 1.46 1.50 2kybA9 LYS 33 HD2 0.03 0.01 -0.04 -0.04 1.69 1.66 2kybA9 LYS 33 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.62 2kybA9 LYS 33 HE2 0.03 0.02 -0.08 -0.04 2.99 2.91 2kybA9 LYS 33 HE3 0.03 0.00 -0.06 -0.04 2.99 2.92 2kybA9 VAL 34 H 0.06 0.29 0.20 -0.55 8.24 8.23 2kybA9 VAL 34 HA 0.17 0.08 0.70 -0.75 4.13 4.33 2kybA9 VAL 34 HB 0.17 0.00 -0.15 -0.04 2.12 2.10 2kybA9 VAL 34 HG13 -0.00 0.00 -0.36 -0.04 0.97 0.56 2kybA9 VAL 34 HG23 0.11 0.02 -0.03 -0.04 0.95 1.01 2kybA9 THR 35 H 0.13 0.14 0.07 -0.55 8.28 8.06 2kybA9 THR 35 HA 0.05 0.16 0.64 -0.75 4.39 4.48 2kybA9 THR 35 HB 0.04 0.10 0.13 -0.04 4.32 4.55 2kybA9 THR 35 HG23 0.04 -0.01 0.02 -0.04 1.22 1.23 2kybA9 ILE 36 H 0.03 0.33 0.35 -0.55 8.25 8.41 2kybA9 ILE 36 HA 0.14 0.01 0.32 -0.75 4.18 3.90 2kybA9 ILE 36 HB -0.07 0.11 -0.02 -0.04 1.89 1.87 2kybA9 ILE 36 HG12 -0.34 -0.06 -0.05 -0.04 1.49 1.00 2kybA9 ILE 36 HG13 -0.04 0.14 0.08 -0.04 1.21 1.35 2kybA9 ILE 36 HG23 -0.19 0.00 -0.04 -0.04 0.93 0.66 2kybA9 ILE 36 HD13 -0.22 -0.01 -0.14 -0.04 0.88 0.47 2kybA9 VAL 37 H 0.08 0.08 0.10 -0.55 8.24 7.95 2kybA9 VAL 37 HA 0.03 0.18 0.80 -0.75 4.13 4.39 2kybA9 VAL 37 HB 0.05 -0.06 0.13 -0.04 2.12 2.19 2kybA9 VAL 37 HG13 0.05 0.05 -0.09 -0.04 0.97 0.93 2kybA9 VAL 37 HG23 0.11 0.02 0.09 -0.04 0.95 1.13 2kybA9 GLY 38 H 0.07 0.04 0.16 -0.55 8.43 8.15 2kybA9 GLY 38 HA2 0.03 0.20 0.72 -0.51 4.01 4.44 2kybA9 GLY 38 HA3 0.05 0.00 0.36 -0.51 4.01 3.91 2kybA9 GLU 39 H 0.04 0.20 0.17 -0.55 8.60 8.46 2kybA9 GLU 39 HA 0.06 0.15 0.83 -0.75 4.29 4.58 2kybA9 GLU 39 HB2 0.02 -0.02 0.08 -0.04 2.09 2.13 2kybA9 GLU 39 HB3 0.02 0.03 -0.02 -0.04 1.99 1.97 2kybA9 GLU 39 HG2 -0.02 0.02 -0.09 -0.04 2.34 2.21 2kybA9 GLU 39 HG3 -0.03 0.12 -0.25 -0.04 2.34 2.15 2kybA9 GLU 40 H 0.12 0.32 0.07 -0.55 8.60 8.56 2kybA9 GLU 40 HA 0.07 0.06 0.72 -0.75 4.29 4.39 2kybA9 GLU 40 HB2 0.10 0.02 -0.19 -0.04 2.09 1.98 2kybA9 GLU 40 HB3 0.17 0.13 0.09 -0.04 1.99 2.33 2kybA9 GLU 40 HG2 0.09 -0.02 -0.04 -0.04 2.34 2.32 2kybA9 GLU 40 HG3 0.10 -0.05 -0.18 -0.04 2.34 2.17 2kybA9 GLY 41 H 0.06 0.14 0.12 -0.55 8.43 8.21 2kybA9 GLY 41 HA2 0.06 0.06 0.37 -0.51 4.01 3.99 2kybA9 GLY 41 HA3 0.12 -0.02 0.45 -0.51 4.01 4.04 2kybA9 ALA 42 H 0.17 0.11 0.24 -0.55 8.40 8.37 2kybA9 ALA 42 HA -0.14 0.16 0.80 -0.75 4.34 4.42 2kybA9 ALA 42 HB3 -0.24 -0.01 0.13 -0.04 1.41 1.24 2kybA9 PHE 43 H 0.18 0.69 0.12 -0.55 8.34 8.78 2kybA9 PHE 43 HA 0.23 0.19 0.71 -0.75 4.62 5.00 2kybA9 PHE 43 HB2 0.10 -0.05 -0.08 -0.04 3.15 3.08 2kybA9 PHE 43 HB3 0.18 0.02 0.00 -0.04 3.06 3.22 2kybA9 PHE 43 HD2 0.05 -0.07 -0.24 -0.04 7.28 6.97 2kybA9 PHE 43 HE2 0.03 -0.03 -0.12 -0.04 7.38 7.22 2kybA9 PHE 43 HZ 0.03 -0.01 -0.09 -0.04 7.32 7.21 2kybA9 TYR 44 H 0.04 0.22 0.22 -0.55 8.29 8.22 2kybA9 TYR 44 HA 0.15 0.10 0.68 -0.75 4.56 4.73 2kybA9 TYR 44 HB2 0.04 -0.01 0.15 -0.04 3.06 3.20 2kybA9 TYR 44 HB3 0.06 0.03 -0.09 -0.04 2.98 2.94 2kybA9 TYR 44 HD2 0.03 0.03 -0.12 -0.04 7.15 7.05 2kybA9 TYR 44 HE2 0.02 0.02 -0.29 -0.04 6.85 6.56 2kybA9 LYS 45 H 0.15 0.08 0.15 -0.55 8.42 8.23 2kybA9 LYS 45 HA -0.53 0.27 0.80 -0.75 4.32 4.10 2kybA9 LYS 45 HB2 0.01 -0.06 0.07 -0.04 1.87 1.85 2kybA9 LYS 45 HB3 -0.10 0.06 0.07 -0.04 1.79 1.78 2kybA9 LYS 45 HG2 -0.10 0.08 -0.08 -0.04 1.46 1.32 2kybA9 LYS 45 HG3 0.11 -0.09 -0.10 -0.04 1.46 1.33 2kybA9 LYS 45 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 2kybA9 LYS 45 HD3 -0.04 0.04 -0.02 -0.04 1.68 1.62 2kybA9 LYS 45 HE2 0.17 0.02 -0.06 -0.04 2.99 3.09 2kybA9 LYS 45 HE3 0.13 -0.03 -0.06 -0.04 2.99 2.98 2kybA9 ILE 46 H -0.18 0.26 0.28 -0.55 8.25 8.06 2kybA9 ILE 46 HA 0.07 0.19 0.59 -0.75 4.18 4.27 2kybA9 ILE 46 HB 0.08 -0.05 -0.09 -0.04 1.89 1.80 2kybA9 ILE 46 HG12 -0.26 0.25 -0.10 -0.04 1.49 1.34 2kybA9 ILE 46 HG13 -0.06 -0.06 -0.12 -0.04 1.21 0.93 2kybA9 ILE 46 HG23 0.02 0.02 -0.40 -0.04 0.93 0.53 2kybA9 ILE 46 HD13 -0.07 -0.02 -0.27 -0.04 0.88 0.47 2kybA9 GLU 47 H 0.08 0.20 0.03 -0.55 8.60 8.37 2kybA9 GLU 47 HA -0.01 0.25 0.83 -0.75 4.29 4.61 2kybA9 GLU 47 HB2 -0.00 0.00 0.20 -0.04 2.09 2.25 2kybA9 GLU 47 HB3 -0.03 0.00 0.06 -0.04 1.99 1.98 2kybA9 GLU 47 HG2 0.04 0.01 -0.05 -0.04 2.34 2.29 2kybA9 GLU 47 HG3 0.09 0.08 -0.16 -0.04 2.34 2.31 2kybA9 TYR 48 H 0.03 0.53 0.07 -0.55 8.29 8.37 2kybA9 TYR 48 HA -0.03 0.12 0.80 -0.75 4.56 4.70 2kybA9 TYR 48 HB2 -0.03 -0.05 -0.21 -0.04 3.06 2.74 2kybA9 TYR 48 HB3 -0.03 0.03 -0.13 -0.04 2.98 2.81 2kybA9 TYR 48 HD2 -0.01 -0.07 0.01 -0.04 7.15 7.04 2kybA9 TYR 48 HE2 -0.00 0.04 0.07 -0.04 6.85 6.92 2kybA9 LYS 49 H 0.10 0.19 0.15 -0.55 8.42 8.31 2kybA9 LYS 49 HA 0.05 0.06 0.34 -0.75 4.32 4.01 2kybA9 LYS 49 HB2 0.04 0.17 -0.11 -0.04 1.87 1.93 2kybA9 LYS 49 HB3 0.03 0.04 0.18 -0.04 1.79 2.00 2kybA9 LYS 49 HG2 0.13 0.02 0.05 -0.04 1.46 1.62 2kybA9 LYS 49 HG3 0.20 -0.08 -0.19 -0.04 1.46 1.35 2kybA9 LYS 49 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 2kybA9 LYS 49 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2kybA9 LYS 49 HE2 0.02 -0.02 -0.19 -0.04 2.99 2.76 2kybA9 LYS 49 HE3 0.01 0.05 -0.10 -0.04 2.99 2.92 2kybA9 GLY 50 H -0.09 -0.02 -0.76 -0.55 8.43 7.01 2kybA9 GLY 50 HA2 -0.10 -0.02 0.19 -0.51 4.01 3.57 2kybA9 GLY 50 HA3 -0.07 0.05 0.34 -0.51 4.01 3.83 2kybA9 SER 51 H -0.08 0.28 -0.77 -0.55 8.46 7.33 2kybA9 SER 51 HA -0.25 0.10 0.78 -0.75 4.49 4.36 2kybA9 SER 51 HB2 -0.04 -0.05 0.13 -0.04 3.95 3.95 2kybA9 SER 51 HB3 -0.05 0.03 -0.02 -0.04 3.93 3.85 2kybA9 HIS 52 H -0.08 0.12 0.17 -0.55 8.41 8.08 2kybA9 HIS 52 HA -0.06 0.23 0.88 -0.75 4.63 4.91 2kybA9 HIS 52 HB2 0.03 -0.02 0.11 -0.04 3.26 3.35 2kybA9 HIS 52 HB3 -0.06 0.00 0.09 -0.04 3.20 3.19 2kybA9 HIS 52 HD2 0.02 -0.01 0.04 -0.04 6.97 6.97 2kybA9 HIS 52 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.62 2kybA9 GLY 53 H -0.13 0.22 0.25 -0.55 8.43 8.21 2kybA9 GLY 53 HA2 0.08 0.24 0.62 -0.51 4.01 4.44 2kybA9 GLY 53 HA3 -0.04 -0.03 0.17 -0.51 4.01 3.61 2kybA9 TYR 54 H 0.11 0.46 0.19 -0.55 8.29 8.49 2kybA9 TYR 54 HA -0.17 0.28 0.82 -0.75 4.56 4.74 2kybA9 TYR 54 HB2 -0.12 -0.07 -0.22 -0.04 3.06 2.61 2kybA9 TYR 54 HB3 -0.05 -0.05 -0.09 -0.04 2.98 2.75 2kybA9 TYR 54 HD2 -0.02 0.02 -0.40 -0.04 7.15 6.71 2kybA9 TYR 54 HE2 -0.01 -0.01 -0.22 -0.04 6.85 6.57 2kybA9 VAL 55 H -0.06 0.26 0.20 -0.55 8.24 8.08 2kybA9 VAL 55 HA 0.17 0.14 0.68 -0.75 4.13 4.36 2kybA9 VAL 55 HB -0.02 0.06 -0.26 -0.04 2.12 1.85 2kybA9 VAL 55 HG13 -0.09 0.01 -0.26 -0.04 0.97 0.59 2kybA9 VAL 55 HG23 0.02 0.05 -0.04 -0.04 0.95 0.94 2kybA9 ALA 56 H 0.14 0.15 0.16 -0.55 8.40 8.30 2kybA9 ALA 56 HA -0.33 0.24 0.61 -0.75 4.34 4.11 2kybA9 ALA 56 HB3 0.06 -0.00 0.14 -0.04 1.41 1.57 2kybA9 LYS 57 H -0.08 0.31 0.25 -0.55 8.42 8.35 2kybA9 LYS 57 HA 0.13 0.17 0.57 -0.75 4.32 4.43 2kybA9 LYS 57 HB2 -0.10 0.05 -0.07 -0.04 1.87 1.71 2kybA9 LYS 57 HB3 -0.04 0.03 -0.04 -0.04 1.79 1.70 2kybA9 LYS 57 HG2 -0.03 0.13 -0.23 -0.04 1.46 1.29 2kybA9 LYS 57 HG3 -0.07 -0.13 0.08 -0.04 1.46 1.30 2kybA9 LYS 57 HD2 -0.02 0.01 -0.14 -0.04 1.69 1.49 2kybA9 LYS 57 HD3 0.01 0.04 -0.21 -0.04 1.68 1.47 2kybA9 LYS 57 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 2kybA9 LYS 57 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.91 2kybA9 GLU 58 H -0.04 0.06 0.08 -0.55 8.60 8.16 2kybA9 GLU 58 HA -0.03 0.15 0.36 -0.75 4.29 4.02 2kybA9 GLU 58 HB2 -0.03 0.07 0.03 -0.04 2.09 2.11 2kybA9 GLU 58 HB3 -0.04 0.01 0.12 -0.04 1.99 2.03 2kybA9 GLU 58 HG2 -0.05 -0.13 0.11 -0.04 2.34 2.23 2kybA9 GLU 58 HG3 0.04 0.06 -0.12 -0.04 2.34 2.28 2kybA9 TYR 59 H 0.15 -0.04 -0.62 -0.55 8.29 7.23 2kybA9 TYR 59 HA -0.01 0.03 0.27 -0.75 4.56 4.10 2kybA9 TYR 59 HB2 0.01 -0.08 -0.04 -0.04 3.06 2.91 2kybA9 TYR 59 HB3 0.02 0.05 -0.12 -0.04 2.98 2.88 2kybA9 TYR 59 HD2 0.01 -0.07 0.01 -0.04 7.15 7.06 2kybA9 TYR 59 HE2 0.01 0.03 0.00 -0.04 6.85 6.85 2kybA9 ILE 60 H 0.06 0.33 -0.91 -0.55 8.25 7.19 2kybA9 ILE 60 HA 0.05 0.09 0.40 -0.75 4.18 3.96 2kybA9 ILE 60 HB -0.01 0.11 0.07 -0.04 1.89 2.02 2kybA9 ILE 60 HG12 0.06 -0.01 -0.18 -0.04 1.49 1.32 2kybA9 ILE 60 HG13 0.08 -0.02 -0.06 -0.04 1.21 1.17 2kybA9 ILE 60 HG23 -0.01 0.04 0.07 -0.04 0.93 0.99 2kybA9 ILE 60 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.71