============================================================================= 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 6.196 2.465 7.065 -99.200 -91.000 TYR 44 0.840 2.581 4.813 -0.206 -99.200 -91.000 TYR 48 0.840 -6.412 -3.778 -1.699 -99.200 -91.000 HIS 52 0.900 -8.780 4.316 6.009 -99.200 -91.000 TYR 54 0.840 -1.355 2.939 7.443 -99.200 -91.000 TYR 59 0.840 12.074 -1.814 1.038 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kybA6 MET 1 HA -0.01 -0.08 0.14 -0.75 4.52 3.81 2kybA6 MET 1 HB2 -0.02 -0.06 -0.06 -0.04 2.15 1.97 2kybA6 MET 1 HB3 -0.03 -0.01 -0.01 -0.04 2.03 1.94 2kybA6 MET 1 HG2 -0.05 0.01 -0.09 -0.04 2.63 2.46 2kybA6 MET 1 HG3 -0.04 0.01 -0.42 -0.04 2.56 2.07 2kybA6 MET 1 HE3 -0.06 0.00 -0.05 -0.04 2.10 1.95 2kybA6 LYS 2 H -0.01 0.04 0.04 -0.55 8.42 7.93 2kybA6 LYS 2 HA -0.00 0.10 0.43 -0.75 4.32 4.09 2kybA6 LYS 2 HB2 -0.00 -0.09 0.23 -0.04 1.87 1.96 2kybA6 LYS 2 HB3 -0.00 0.01 0.07 -0.04 1.79 1.83 2kybA6 LYS 2 HG2 -0.00 0.04 0.03 -0.04 1.46 1.49 2kybA6 LYS 2 HG3 -0.00 -0.02 0.08 -0.04 1.46 1.48 2kybA6 LYS 2 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.69 2kybA6 LYS 2 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 2kybA6 LYS 2 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2kybA6 LYS 2 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 2kybA6 THR 3 H -0.01 0.12 0.12 -0.55 8.28 7.97 2kybA6 THR 3 HA 0.00 0.19 0.89 -0.75 4.39 4.73 2kybA6 THR 3 HB 0.01 -0.04 -0.06 -0.04 4.32 4.19 2kybA6 THR 3 HG23 0.01 0.01 -0.26 -0.04 1.22 0.94 2kybA6 GLY 4 H 0.00 0.40 0.29 -0.55 8.43 8.58 2kybA6 GLY 4 HA2 -0.02 0.11 0.71 -0.51 4.01 4.30 2kybA6 GLY 4 HA3 -0.03 0.05 0.30 -0.51 4.01 3.82 2kybA6 ILE 5 H -0.00 0.18 0.17 -0.55 8.25 8.05 2kybA6 ILE 5 HA 0.02 0.16 0.76 -0.75 4.18 4.36 2kybA6 ILE 5 HB 0.01 0.00 0.04 -0.04 1.89 1.89 2kybA6 ILE 5 HG12 0.01 0.02 -0.18 -0.04 1.49 1.30 2kybA6 ILE 5 HG13 0.00 0.00 -0.21 -0.04 1.21 0.97 2kybA6 ILE 5 HG23 0.01 -0.00 -0.20 -0.04 0.93 0.69 2kybA6 ILE 5 HD13 0.00 0.00 -0.05 -0.04 0.88 0.79 2kybA6 VAL 6 H 0.03 0.23 0.06 -0.55 8.24 8.00 2kybA6 VAL 6 HA 0.03 0.16 0.82 -0.75 4.13 4.39 2kybA6 VAL 6 HB 0.03 -0.21 0.19 -0.04 2.12 2.09 2kybA6 VAL 6 HG13 0.04 0.05 -0.17 -0.04 0.97 0.85 2kybA6 VAL 6 HG23 0.05 0.06 -0.15 -0.04 0.95 0.87 2kybA6 ASN 7 H 0.02 0.17 0.04 -0.55 8.53 8.21 2kybA6 ASN 7 HA 0.02 0.07 0.47 -0.75 4.76 4.56 2kybA6 ASN 7 HB2 0.02 0.02 0.06 -0.04 2.88 2.93 2kybA6 ASN 7 HB3 0.01 0.06 0.04 -0.04 2.79 2.86 2kybA6 ASN 7 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2kybA6 ASN 7 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 2kybA6 VAL 8 H 0.02 0.07 0.17 -0.55 8.24 7.95 2kybA6 VAL 8 HA 0.02 -0.04 0.47 -0.75 4.13 3.83 2kybA6 VAL 8 HB 0.01 0.10 0.23 -0.04 2.12 2.43 2kybA6 VAL 8 HG13 0.01 -0.02 0.05 -0.04 0.97 0.98 2kybA6 VAL 8 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 2kybA6 SER 9 H 0.02 0.09 0.10 -0.55 8.46 8.12 2kybA6 SER 9 HA 0.02 0.07 0.49 -0.75 4.49 4.32 2kybA6 SER 9 HB2 0.03 -0.02 0.05 -0.04 3.95 3.97 2kybA6 SER 9 HB3 0.03 0.22 -0.09 -0.04 3.93 4.06 2kybA6 SER 10 H 0.03 0.12 0.05 -0.55 8.46 8.12 2kybA6 SER 10 HA 0.02 0.20 0.79 -0.75 4.49 4.74 2kybA6 SER 10 HB2 0.02 -0.01 0.22 -0.04 3.95 4.14 2kybA6 SER 10 HB3 0.03 0.05 -0.05 -0.04 3.93 3.92 2kybA6 SER 11 H 0.01 0.23 0.20 -0.55 8.46 8.36 2kybA6 SER 11 HA 0.00 0.17 0.79 -0.75 4.49 4.70 2kybA6 SER 11 HB2 -0.01 0.03 0.04 -0.04 3.95 3.96 2kybA6 SER 11 HB3 0.00 0.04 -0.12 -0.04 3.93 3.82 2kybA6 LEU 12 H -0.02 0.35 0.17 -0.55 8.37 8.33 2kybA6 LEU 12 HA -0.05 0.11 0.83 -0.75 4.35 4.49 2kybA6 LEU 12 HB2 -0.01 -0.02 -0.23 -0.04 1.64 1.33 2kybA6 LEU 12 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.51 2kybA6 LEU 12 HG -0.02 -0.02 -0.03 -0.04 1.64 1.53 2kybA6 LEU 12 HD13 -0.05 -0.06 0.06 -0.04 0.93 0.84 2kybA6 LEU 12 HD23 -0.14 0.00 0.06 -0.04 0.89 0.77 2kybA6 ASN 13 H -0.05 0.16 0.18 -0.55 8.53 8.27 2kybA6 ASN 13 HA -0.06 0.13 0.90 -0.75 4.76 4.98 2kybA6 ASN 13 HB2 -0.05 0.07 0.06 -0.04 2.88 2.92 2kybA6 ASN 13 HB3 -0.04 -0.01 0.07 -0.04 2.79 2.77 2kybA6 ASN 13 HD21 -0.04 0.00 0.03 -0.04 7.03 6.98 2kybA6 ASN 13 HD22 -0.05 0.02 0.05 -0.04 7.74 7.72 2kybA6 VAL 14 H -0.10 0.75 0.34 -0.55 8.24 8.68 2kybA6 VAL 14 HA -0.08 0.22 0.81 -0.75 4.13 4.33 2kybA6 VAL 14 HB -0.21 -0.09 -0.05 -0.04 2.12 1.73 2kybA6 VAL 14 HG13 -0.14 0.04 -0.05 -0.04 0.97 0.78 2kybA6 VAL 14 HG23 -0.25 -0.01 -0.23 -0.04 0.95 0.42 2kybA6 ARG 15 H -0.01 0.29 0.31 -0.55 8.46 8.49 2kybA6 ARG 15 HA -0.03 0.32 0.74 -0.75 4.34 4.61 2kybA6 ARG 15 HB2 -0.07 -0.00 0.15 -0.04 1.90 1.94 2kybA6 ARG 15 HB3 -0.11 -0.14 0.15 -0.04 1.80 1.66 2kybA6 ARG 15 HG2 -0.07 0.16 -0.18 -0.04 1.67 1.54 2kybA6 ARG 15 HG3 -0.06 -0.00 -0.11 -0.04 1.67 1.45 2kybA6 ARG 15 HD2 -0.20 -0.07 -0.02 -0.04 3.22 2.89 2kybA6 ARG 15 HD3 -0.16 0.13 0.06 -0.04 3.22 3.21 2kybA6 SER 16 H -0.06 0.18 0.07 -0.55 8.46 8.11 2kybA6 SER 16 HA 0.23 0.22 0.68 -0.75 4.49 4.86 2kybA6 SER 16 HB2 0.06 0.01 0.14 -0.04 3.95 4.12 2kybA6 SER 16 HB3 0.03 0.07 -0.12 -0.04 3.93 3.87 2kybA6 SER 17 H -0.38 0.23 -0.02 -0.55 8.46 7.74 2kybA6 SER 17 HA -1.14 0.11 0.25 -0.75 4.49 2.97 2kybA6 SER 17 HB2 -0.25 0.27 0.22 -0.04 3.95 4.14 2kybA6 SER 17 HB3 -0.28 -0.08 -0.23 -0.04 3.93 3.31 2kybA6 ALA 18 H -0.49 0.21 0.03 -0.55 8.40 7.59 2kybA6 ALA 18 HA -0.72 0.17 0.58 -0.75 4.34 3.62 2kybA6 ALA 18 HB3 -0.10 0.01 0.08 -0.04 1.41 1.36 2kybA6 SER 19 H -0.45 0.26 -0.64 -0.55 8.46 7.08 2kybA6 SER 19 HA -0.19 0.18 0.81 -0.75 4.49 4.54 2kybA6 SER 19 HB2 -0.15 0.09 -0.13 -0.04 3.95 3.72 2kybA6 SER 19 HB3 -0.18 -0.01 -0.02 -0.04 3.93 3.68 2kybA6 THR 20 H -0.10 0.22 0.12 -0.55 8.28 7.97 2kybA6 THR 20 HA -0.11 0.16 0.47 -0.75 4.39 4.15 2kybA6 THR 20 HB -0.01 0.06 0.11 -0.04 4.32 4.44 2kybA6 THR 20 HG23 0.06 0.01 0.01 -0.04 1.22 1.26 2kybA6 SER 21 H -0.09 -0.07 -0.44 -0.55 8.46 7.31 2kybA6 SER 21 HA -0.05 0.20 0.61 -0.75 4.49 4.50 2kybA6 SER 21 HB2 -0.06 -0.05 -0.05 -0.04 3.95 3.75 2kybA6 SER 21 HB3 -0.04 0.04 0.04 -0.04 3.93 3.93 2kybA6 SER 22 H -0.12 0.12 -0.41 -0.55 8.46 7.51 2kybA6 SER 22 HA -0.08 0.01 0.41 -0.75 4.49 4.07 2kybA6 SER 22 HB2 -0.16 -0.09 -0.01 -0.04 3.95 3.65 2kybA6 SER 22 HB3 -0.16 0.18 0.10 -0.04 3.93 4.00 2kybA6 LYS 23 H -0.05 0.04 0.15 -0.55 8.42 8.01 2kybA6 LYS 23 HA -0.04 0.06 0.36 -0.75 4.32 3.96 2kybA6 LYS 23 HB2 -0.03 0.00 0.14 -0.04 1.87 1.94 2kybA6 LYS 23 HB3 -0.03 -0.01 0.04 -0.04 1.79 1.75 2kybA6 LYS 23 HG2 -0.02 0.23 0.05 -0.04 1.46 1.68 2kybA6 LYS 23 HG3 -0.02 -0.04 0.11 -0.04 1.46 1.47 2kybA6 LYS 23 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2kybA6 LYS 23 HD3 -0.01 0.02 0.03 -0.04 1.68 1.67 2kybA6 LYS 23 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.96 2kybA6 LYS 23 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 2kybA6 VAL 24 H -0.03 0.07 0.16 -0.55 8.24 7.89 2kybA6 VAL 24 HA -0.04 0.22 0.69 -0.75 4.13 4.25 2kybA6 VAL 24 HB -0.04 0.00 0.07 -0.04 2.12 2.12 2kybA6 VAL 24 HG13 -0.02 -0.01 0.04 -0.04 0.97 0.94 2kybA6 VAL 24 HG23 -0.04 0.00 0.07 -0.04 0.95 0.94 2kybA6 ILE 25 H -0.04 0.65 0.41 -0.55 8.25 8.71 2kybA6 ILE 25 HA -0.01 0.14 0.79 -0.75 4.18 4.35 2kybA6 ILE 25 HB 0.02 -0.03 0.07 -0.04 1.89 1.91 2kybA6 ILE 25 HG12 -0.02 0.09 -0.18 -0.04 1.49 1.34 2kybA6 ILE 25 HG13 -0.05 -0.08 -0.23 -0.04 1.21 0.80 2kybA6 ILE 25 HG23 0.01 0.01 -0.22 -0.04 0.93 0.68 2kybA6 ILE 25 HD13 0.04 -0.03 0.00 -0.04 0.88 0.85 2kybA6 GLY 26 H -0.07 0.21 0.32 -0.55 8.43 8.34 2kybA6 GLY 26 HA2 -0.05 0.10 0.37 -0.51 4.01 3.92 2kybA6 GLY 26 HA3 -0.18 0.08 0.41 -0.51 4.01 3.81 2kybA6 SER 27 H -0.15 0.30 0.22 -0.55 8.46 8.28 2kybA6 SER 27 HA -0.11 0.07 0.83 -0.75 4.49 4.52 2kybA6 SER 27 HB2 -0.04 0.11 0.09 -0.04 3.95 4.06 2kybA6 SER 27 HB3 -0.05 0.01 -0.16 -0.04 3.93 3.70 2kybA6 LEU 28 H -0.06 0.49 0.28 -0.55 8.37 8.53 2kybA6 LEU 28 HA 0.01 0.15 0.83 -0.75 4.35 4.59 2kybA6 LEU 28 HB2 0.03 0.01 0.08 -0.04 1.64 1.71 2kybA6 LEU 28 HB3 -0.05 -0.02 -0.09 -0.04 1.64 1.43 2kybA6 LEU 28 HG -0.02 0.03 0.01 -0.04 1.64 1.62 2kybA6 LEU 28 HD13 0.03 0.01 -0.30 -0.04 0.93 0.63 2kybA6 LEU 28 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.65 2kybA6 SER 29 H 0.03 0.14 0.16 -0.55 8.46 8.25 2kybA6 SER 29 HA 0.01 0.19 0.80 -0.75 4.49 4.74 2kybA6 SER 29 HB2 0.02 0.04 -0.03 -0.04 3.95 3.94 2kybA6 SER 29 HB3 0.02 0.05 -0.05 -0.04 3.93 3.91 2kybA6 GLY 30 H 0.02 0.21 0.05 -0.55 8.43 8.16 2kybA6 GLY 30 HA2 0.03 0.09 0.35 -0.51 4.01 3.97 2kybA6 GLY 30 HA3 0.02 -0.00 0.14 -0.51 4.01 3.66 2kybA6 ASN 31 H 0.03 0.07 0.18 -0.55 8.53 8.27 2kybA6 ASN 31 HA 0.02 0.11 0.34 -0.75 4.76 4.48 2kybA6 ASN 31 HB2 0.02 0.22 0.36 -0.04 2.88 3.44 2kybA6 ASN 31 HB3 0.02 -0.09 -0.21 -0.04 2.79 2.47 2kybA6 ASN 31 HD21 0.01 0.02 0.12 -0.04 7.03 7.15 2kybA6 ASN 31 HD22 0.01 -0.03 0.07 -0.04 7.74 7.75 2kybA6 THR 32 H 0.03 0.04 0.26 -0.55 8.28 8.06 2kybA6 THR 32 HA 0.03 0.14 0.86 -0.75 4.39 4.67 2kybA6 THR 32 HB 0.05 0.01 0.10 -0.04 4.32 4.45 2kybA6 THR 32 HG23 0.06 0.07 0.04 -0.04 1.22 1.34 2kybA6 LYS 33 H 0.03 0.12 0.18 -0.55 8.42 8.19 2kybA6 LYS 33 HA 0.03 0.26 0.70 -0.75 4.32 4.56 2kybA6 LYS 33 HB2 0.02 0.01 -0.02 -0.04 1.87 1.83 2kybA6 LYS 33 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 2kybA6 LYS 33 HG2 0.02 -0.04 0.14 -0.04 1.46 1.54 2kybA6 LYS 33 HG3 0.02 -0.01 -0.08 -0.04 1.46 1.35 2kybA6 LYS 33 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2kybA6 LYS 33 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 2kybA6 LYS 33 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 2kybA6 LYS 33 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 2kybA6 VAL 34 H 0.04 0.34 0.20 -0.55 8.24 8.27 2kybA6 VAL 34 HA 0.06 0.08 0.71 -0.75 4.13 4.23 2kybA6 VAL 34 HB 0.13 -0.02 -0.12 -0.04 2.12 2.07 2kybA6 VAL 34 HG13 0.10 0.01 -0.31 -0.04 0.97 0.72 2kybA6 VAL 34 HG23 0.10 0.02 0.01 -0.04 0.95 1.04 2kybA6 THR 35 H 0.04 0.13 0.07 -0.55 8.28 7.98 2kybA6 THR 35 HA 0.02 0.20 0.71 -0.75 4.39 4.58 2kybA6 THR 35 HB 0.02 -0.05 0.10 -0.04 4.32 4.35 2kybA6 THR 35 HG23 0.02 -0.04 0.15 -0.04 1.22 1.32 2kybA6 ILE 36 H 0.03 0.22 0.26 -0.55 8.25 8.21 2kybA6 ILE 36 HA 0.14 0.02 0.35 -0.75 4.18 3.94 2kybA6 ILE 36 HB -0.03 0.17 0.01 -0.04 1.89 2.00 2kybA6 ILE 36 HG12 -0.10 -0.03 -0.02 -0.04 1.49 1.29 2kybA6 ILE 36 HG13 -0.01 0.01 0.10 -0.04 1.21 1.27 2kybA6 ILE 36 HG23 -0.03 0.02 -0.09 -0.04 0.93 0.79 2kybA6 ILE 36 HD13 -0.20 -0.00 -0.08 -0.04 0.88 0.55 2kybA6 VAL 37 H 0.11 0.12 0.11 -0.55 8.24 8.04 2kybA6 VAL 37 HA 0.04 0.22 0.82 -0.75 4.13 4.46 2kybA6 VAL 37 HB 0.06 -0.19 0.16 -0.04 2.12 2.11 2kybA6 VAL 37 HG13 0.04 0.00 -0.02 -0.04 0.97 0.96 2kybA6 VAL 37 HG23 0.04 0.03 -0.21 -0.04 0.95 0.78 2kybA6 GLY 38 H 0.07 0.01 0.17 -0.55 8.43 8.13 2kybA6 GLY 38 HA2 0.04 0.22 0.73 -0.51 4.01 4.49 2kybA6 GLY 38 HA3 0.06 0.00 0.35 -0.51 4.01 3.91 2kybA6 GLU 39 H 0.06 0.22 0.20 -0.55 8.60 8.54 2kybA6 GLU 39 HA 0.14 0.14 0.86 -0.75 4.29 4.67 2kybA6 GLU 39 HB2 0.04 -0.01 0.05 -0.04 2.09 2.12 2kybA6 GLU 39 HB3 0.05 0.02 -0.04 -0.04 1.99 1.98 2kybA6 GLU 39 HG2 0.03 0.05 -0.15 -0.04 2.34 2.23 2kybA6 GLU 39 HG3 0.03 -0.02 -0.47 -0.04 2.34 1.84 2kybA6 GLU 40 H 0.15 0.52 0.21 -0.55 8.60 8.93 2kybA6 GLU 40 HA 0.08 0.07 0.66 -0.75 4.29 4.34 2kybA6 GLU 40 HB2 0.11 -0.03 0.03 -0.04 2.09 2.15 2kybA6 GLU 40 HB3 0.10 0.09 -0.14 -0.04 1.99 1.99 2kybA6 GLU 40 HG2 0.20 0.06 -0.03 -0.04 2.34 2.52 2kybA6 GLU 40 HG3 0.23 -0.08 -0.05 -0.04 2.34 2.41 2kybA6 GLY 41 H 0.07 0.15 0.13 -0.55 8.43 8.24 2kybA6 GLY 41 HA2 0.06 0.06 0.38 -0.51 4.01 4.01 2kybA6 GLY 41 HA3 0.13 -0.02 0.45 -0.51 4.01 4.06 2kybA6 ALA 42 H 0.15 0.11 0.27 -0.55 8.40 8.38 2kybA6 ALA 42 HA -0.15 0.18 0.79 -0.75 4.34 4.40 2kybA6 ALA 42 HB3 -0.39 -0.01 0.12 -0.04 1.41 1.09 2kybA6 PHE 43 H 0.16 0.75 0.21 -0.55 8.34 8.91 2kybA6 PHE 43 HA 0.17 0.23 0.87 -0.75 4.62 5.14 2kybA6 PHE 43 HB2 0.15 -0.02 -0.03 -0.04 3.15 3.20 2kybA6 PHE 43 HB3 0.13 -0.03 0.04 -0.04 3.06 3.16 2kybA6 PHE 43 HD2 0.03 -0.06 -0.24 -0.04 7.28 6.97 2kybA6 PHE 43 HE2 0.01 -0.00 -0.09 -0.04 7.38 7.25 2kybA6 PHE 43 HZ 0.01 -0.01 -0.09 -0.04 7.32 7.19 2kybA6 TYR 44 H -0.03 0.25 0.31 -0.55 8.29 8.27 2kybA6 TYR 44 HA 0.09 0.10 0.85 -0.75 4.56 4.85 2kybA6 TYR 44 HB2 0.03 0.17 0.20 -0.04 3.06 3.42 2kybA6 TYR 44 HB3 0.05 -0.03 -0.01 -0.04 2.98 2.95 2kybA6 TYR 44 HD2 0.03 0.05 -0.06 -0.04 7.15 7.13 2kybA6 TYR 44 HE2 0.03 -0.05 -0.33 -0.04 6.85 6.47 2kybA6 LYS 45 H 0.11 0.17 0.18 -0.55 8.42 8.32 2kybA6 LYS 45 HA -0.37 0.37 0.76 -0.75 4.32 4.32 2kybA6 LYS 45 HB2 0.02 -0.12 0.12 -0.04 1.87 1.85 2kybA6 LYS 45 HB3 -0.04 0.05 0.11 -0.04 1.79 1.86 2kybA6 LYS 45 HG2 -0.28 0.06 -0.04 -0.04 1.46 1.16 2kybA6 LYS 45 HG3 -0.00 -0.06 -0.06 -0.04 1.46 1.30 2kybA6 LYS 45 HD2 0.03 -0.04 -0.01 -0.04 1.69 1.64 2kybA6 LYS 45 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 2kybA6 LYS 45 HE2 0.07 0.00 -0.07 -0.04 2.99 2.95 2kybA6 LYS 45 HE3 0.08 -0.02 -0.08 -0.04 2.99 2.93 2kybA6 ILE 46 H -0.13 0.19 0.29 -0.55 8.25 8.06 2kybA6 ILE 46 HA 0.05 0.20 0.58 -0.75 4.18 4.26 2kybA6 ILE 46 HB 0.06 -0.04 -0.11 -0.04 1.89 1.75 2kybA6 ILE 46 HG12 -0.17 0.09 -0.16 -0.04 1.49 1.21 2kybA6 ILE 46 HG13 -0.02 -0.04 -0.14 -0.04 1.21 0.97 2kybA6 ILE 46 HG23 0.02 0.03 -0.39 -0.04 0.93 0.55 2kybA6 ILE 46 HD13 -0.08 0.01 -0.23 -0.04 0.88 0.53 2kybA6 GLU 47 H 0.04 0.20 0.02 -0.55 8.60 8.31 2kybA6 GLU 47 HA -0.04 0.28 0.65 -0.75 4.29 4.43 2kybA6 GLU 47 HB2 0.00 -0.03 0.21 -0.04 2.09 2.23 2kybA6 GLU 47 HB3 -0.03 -0.02 0.16 -0.04 1.99 2.06 2kybA6 GLU 47 HG2 0.02 0.03 -0.06 -0.04 2.34 2.28 2kybA6 GLU 47 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 2kybA6 TYR 48 H 0.08 0.45 -0.42 -0.55 8.29 7.85 2kybA6 TYR 48 HA -0.03 0.06 0.52 -0.75 4.56 4.35 2kybA6 TYR 48 HB2 -0.04 -0.04 -0.11 -0.04 3.06 2.84 2kybA6 TYR 48 HB3 -0.05 0.07 -0.08 -0.04 2.98 2.88 2kybA6 TYR 48 HD2 -0.02 0.01 -0.15 -0.04 7.15 6.94 2kybA6 TYR 48 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.80 2kybA6 LYS 49 H -0.41 0.19 0.20 -0.55 8.42 7.85 2kybA6 LYS 49 HA -0.23 0.04 0.32 -0.75 4.32 3.69 2kybA6 LYS 49 HB2 -0.19 0.12 -0.12 -0.04 1.87 1.65 2kybA6 LYS 49 HB3 -0.17 0.02 0.16 -0.04 1.79 1.76 2kybA6 LYS 49 HG2 -1.52 -0.10 -0.10 -0.04 1.46 -0.30 2kybA6 LYS 49 HG3 -0.43 0.04 -0.04 -0.04 1.46 0.99 2kybA6 LYS 49 HD2 -0.20 0.03 0.05 -0.04 1.69 1.52 2kybA6 LYS 49 HD3 -0.32 -0.01 0.09 -0.04 1.68 1.40 2kybA6 LYS 49 HE2 -0.18 0.02 0.02 -0.04 2.99 2.81 2kybA6 LYS 49 HE3 -0.15 0.01 0.03 -0.04 2.99 2.83 2kybA6 GLY 50 H -0.10 0.13 -0.70 -0.55 8.43 7.20 2kybA6 GLY 50 HA2 -0.09 -0.02 0.17 -0.51 4.01 3.56 2kybA6 GLY 50 HA3 -0.08 0.04 0.36 -0.51 4.01 3.82 2kybA6 SER 51 H -0.07 0.56 -0.40 -0.55 8.46 8.01 2kybA6 SER 51 HA -0.20 0.10 0.76 -0.75 4.49 4.39 2kybA6 SER 51 HB2 0.00 0.03 -0.08 -0.04 3.95 3.86 2kybA6 SER 51 HB3 0.09 0.06 -0.05 -0.04 3.93 3.99 2kybA6 HIS 52 H -0.04 0.13 0.16 -0.55 8.41 8.12 2kybA6 HIS 52 HA -0.08 0.15 0.81 -0.75 4.63 4.75 2kybA6 HIS 52 HB2 0.03 0.00 0.12 -0.04 3.26 3.38 2kybA6 HIS 52 HB3 -0.04 -0.02 0.01 -0.04 3.20 3.10 2kybA6 HIS 52 HD2 0.02 0.01 0.03 -0.04 6.97 6.99 2kybA6 HIS 52 HE1 -0.00 -0.00 -0.07 -0.04 7.75 7.63 2kybA6 GLY 53 H -0.19 0.14 0.30 -0.55 8.43 8.14 2kybA6 GLY 53 HA2 -0.00 0.40 0.71 -0.51 4.01 4.61 2kybA6 GLY 53 HA3 -0.11 -0.02 0.22 -0.51 4.01 3.59 2kybA6 TYR 54 H 0.04 0.21 0.16 -0.55 8.29 8.15 2kybA6 TYR 54 HA -0.18 0.40 0.87 -0.75 4.56 4.89 2kybA6 TYR 54 HB2 -0.17 -0.09 0.04 -0.04 3.06 2.80 2kybA6 TYR 54 HB3 -0.15 -0.01 -0.04 -0.04 2.98 2.74 2kybA6 TYR 54 HD2 -0.04 0.01 -0.41 -0.04 7.15 6.67 2kybA6 TYR 54 HE2 -0.02 0.05 -0.37 -0.04 6.85 6.47 2kybA6 VAL 55 H -0.26 0.29 0.25 -0.55 8.24 7.96 2kybA6 VAL 55 HA 0.05 0.16 0.75 -0.75 4.13 4.33 2kybA6 VAL 55 HB -0.36 0.01 -0.14 -0.04 2.12 1.59 2kybA6 VAL 55 HG13 0.07 0.04 -0.11 -0.04 0.97 0.93 2kybA6 VAL 55 HG23 -0.12 0.02 -0.37 -0.04 0.95 0.44 2kybA6 ALA 56 H 0.11 0.17 0.13 -0.55 8.40 8.27 2kybA6 ALA 56 HA -0.06 0.28 0.73 -0.75 4.34 4.53 2kybA6 ALA 56 HB3 0.06 0.01 0.16 -0.04 1.41 1.59 2kybA6 LYS 57 H 0.13 0.32 0.24 -0.55 8.42 8.56 2kybA6 LYS 57 HA 0.15 0.10 0.43 -0.75 4.32 4.24 2kybA6 LYS 57 HB2 -0.08 0.09 -0.03 -0.04 1.87 1.81 2kybA6 LYS 57 HB3 -0.11 0.01 0.01 -0.04 1.79 1.65 2kybA6 LYS 57 HG2 0.07 0.03 -0.04 -0.04 1.46 1.47 2kybA6 LYS 57 HG3 -0.01 -0.01 -0.06 -0.04 1.46 1.34 2kybA6 LYS 57 HD2 -0.04 0.04 -0.10 -0.04 1.69 1.55 2kybA6 LYS 57 HD3 0.01 -0.00 -0.13 -0.04 1.68 1.51 2kybA6 LYS 57 HE2 0.01 0.01 -0.11 -0.04 2.99 2.86 2kybA6 LYS 57 HE3 0.01 -0.06 -0.22 -0.04 2.99 2.68 2kybA6 GLU 58 H 0.04 0.05 -0.10 -0.55 8.60 8.05 2kybA6 GLU 58 HA -0.01 0.12 0.32 -0.75 4.29 3.96 2kybA6 GLU 58 HB2 -0.02 0.00 0.11 -0.04 2.09 2.14 2kybA6 GLU 58 HB3 0.08 -0.07 0.05 -0.04 1.99 2.02 2kybA6 GLU 58 HG2 -0.15 0.04 -0.18 -0.04 2.34 2.01 2kybA6 GLU 58 HG3 -0.06 0.03 0.03 -0.04 2.34 2.29 2kybA6 TYR 59 H 0.38 0.02 -0.35 -0.55 8.29 7.79 2kybA6 TYR 59 HA 0.00 0.05 0.38 -0.75 4.56 4.24 2kybA6 TYR 59 HB2 0.04 0.09 0.04 -0.04 3.06 3.18 2kybA6 TYR 59 HB3 0.02 0.00 -0.04 -0.04 2.98 2.92 2kybA6 TYR 59 HD2 0.01 -0.05 0.01 -0.04 7.15 7.08 2kybA6 TYR 59 HE2 0.01 -0.00 0.01 -0.04 6.85 6.83 2kybA6 ILE 60 H 0.14 0.12 -0.53 -0.55 8.25 7.43 2kybA6 ILE 60 HA 0.07 0.08 0.34 -0.75 4.18 3.91 2kybA6 ILE 60 HB 0.04 0.07 0.08 -0.04 1.89 2.04 2kybA6 ILE 60 HG12 0.10 -0.02 -0.12 -0.04 1.49 1.40 2kybA6 ILE 60 HG13 0.15 0.05 -0.05 -0.04 1.21 1.31 2kybA6 ILE 60 HG23 0.02 -0.01 -0.00 -0.04 0.93 0.89 2kybA6 ILE 60 HD13 0.18 -0.03 -0.16 -0.04 0.88 0.83