============================================================================= 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 6.001 2.476 6.256 -99.200 -91.000 TYR 44 0.840 2.193 4.798 -0.673 -99.200 -91.000 TYR 48 0.840 -6.456 -3.237 -4.377 -99.200 -91.000 HIS 52 0.900 -9.011 4.066 4.925 -99.200 -91.000 TYR 54 0.840 -1.533 3.002 6.760 -99.200 -91.000 TYR 59 0.840 9.626 -2.852 -0.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kybA3 MET 1 HA -0.01 -0.10 0.24 -0.75 4.52 3.89 2kybA3 MET 1 HB2 -0.03 -0.03 0.10 -0.04 2.15 2.15 2kybA3 MET 1 HB3 -0.03 0.17 0.07 -0.04 2.03 2.20 2kybA3 MET 1 HG2 -0.02 -0.01 0.06 -0.04 2.63 2.62 2kybA3 MET 1 HG3 -0.02 -0.02 0.05 -0.04 2.56 2.53 2kybA3 MET 1 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.04 2kybA3 LYS 2 H -0.01 0.10 0.11 -0.55 8.42 8.07 2kybA3 LYS 2 HA -0.01 0.11 0.40 -0.75 4.32 4.06 2kybA3 LYS 2 HB2 -0.00 -0.04 0.07 -0.04 1.87 1.85 2kybA3 LYS 2 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.82 2kybA3 LYS 2 HG2 -0.00 0.04 0.04 -0.04 1.46 1.49 2kybA3 LYS 2 HG3 -0.01 0.01 0.08 -0.04 1.46 1.50 2kybA3 LYS 2 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 2kybA3 LYS 2 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 2kybA3 LYS 2 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2kybA3 LYS 2 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 2kybA3 THR 3 H -0.02 0.06 -0.30 -0.55 8.28 7.48 2kybA3 THR 3 HA -0.02 0.29 0.91 -0.75 4.39 4.81 2kybA3 THR 3 HB 0.00 -0.10 0.11 -0.04 4.32 4.29 2kybA3 THR 3 HG23 0.00 0.00 -0.29 -0.04 1.22 0.90 2kybA3 GLY 4 H -0.02 0.23 0.25 -0.55 8.43 8.34 2kybA3 GLY 4 HA2 -0.03 0.14 0.76 -0.51 4.01 4.37 2kybA3 GLY 4 HA3 -0.05 0.05 0.23 -0.51 4.01 3.73 2kybA3 ILE 5 H -0.01 0.17 0.12 -0.55 8.25 7.98 2kybA3 ILE 5 HA 0.01 0.10 0.66 -0.75 4.18 4.20 2kybA3 ILE 5 HB 0.01 0.12 -0.04 -0.04 1.89 1.94 2kybA3 ILE 5 HG12 -0.00 -0.05 0.10 -0.04 1.49 1.50 2kybA3 ILE 5 HG13 0.01 0.00 0.05 -0.04 1.21 1.23 2kybA3 ILE 5 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.78 2kybA3 ILE 5 HD13 0.00 0.02 -0.00 -0.04 0.88 0.86 2kybA3 VAL 6 H 0.03 0.06 0.12 -0.55 8.24 7.90 2kybA3 VAL 6 HA 0.07 0.13 0.48 -0.75 4.13 4.05 2kybA3 VAL 6 HB 0.03 -0.37 0.15 -0.04 2.12 1.89 2kybA3 VAL 6 HG13 0.06 0.02 -0.12 -0.04 0.97 0.89 2kybA3 VAL 6 HG23 0.04 0.10 -0.00 -0.04 0.95 1.05 2kybA3 ASN 7 H 0.12 0.11 -0.04 -0.55 8.53 8.17 2kybA3 ASN 7 HA 0.05 0.28 0.36 -0.75 4.76 4.70 2kybA3 ASN 7 HB2 0.18 0.05 0.08 -0.04 2.88 3.15 2kybA3 ASN 7 HB3 0.09 -0.16 -0.02 -0.04 2.79 2.66 2kybA3 ASN 7 HD21 0.06 -0.10 -0.05 -0.04 7.03 6.90 2kybA3 ASN 7 HD22 0.02 0.11 -0.03 -0.04 7.74 7.79 2kybA3 VAL 8 H 0.04 -0.13 0.08 -0.55 8.24 7.68 2kybA3 VAL 8 HA 0.02 0.23 0.78 -0.75 4.13 4.41 2kybA3 VAL 8 HB 0.01 -0.08 0.04 -0.04 2.12 2.05 2kybA3 VAL 8 HG13 0.01 0.01 -0.04 -0.04 0.97 0.90 2kybA3 VAL 8 HG23 0.00 0.03 -0.22 -0.04 0.95 0.72 2kybA3 SER 9 H 0.03 0.03 0.01 -0.55 8.46 7.98 2kybA3 SER 9 HA 0.02 0.07 0.42 -0.75 4.49 4.24 2kybA3 SER 9 HB2 0.01 0.23 -0.05 -0.04 3.95 4.10 2kybA3 SER 9 HB3 0.01 -0.04 0.03 -0.04 3.93 3.90 2kybA3 SER 10 H 0.03 0.17 0.16 -0.55 8.46 8.28 2kybA3 SER 10 HA 0.02 0.16 0.57 -0.75 4.49 4.49 2kybA3 SER 10 HB2 0.07 -0.08 -0.11 -0.04 3.95 3.79 2kybA3 SER 10 HB3 0.05 0.06 0.11 -0.04 3.93 4.10 2kybA3 SER 11 H 0.03 0.16 0.16 -0.55 8.46 8.26 2kybA3 SER 11 HA -0.00 0.32 0.78 -0.75 4.49 4.83 2kybA3 SER 11 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 2kybA3 SER 11 HB3 0.01 -0.03 0.15 -0.04 3.93 4.02 2kybA3 LEU 12 H -0.03 0.33 0.23 -0.55 8.37 8.35 2kybA3 LEU 12 HA -0.04 0.15 0.77 -0.75 4.35 4.47 2kybA3 LEU 12 HB2 -0.07 0.02 0.00 -0.04 1.64 1.55 2kybA3 LEU 12 HB3 -0.16 0.03 -0.01 -0.04 1.64 1.46 2kybA3 LEU 12 HG -0.30 0.00 0.01 -0.04 1.64 1.31 2kybA3 LEU 12 HD13 0.10 0.01 -0.35 -0.04 0.93 0.64 2kybA3 LEU 12 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 2kybA3 ASN 13 H -0.14 0.12 0.16 -0.55 8.53 8.11 2kybA3 ASN 13 HA -0.04 0.17 0.72 -0.75 4.76 4.86 2kybA3 ASN 13 HB2 -0.06 -0.05 0.17 -0.04 2.88 2.90 2kybA3 ASN 13 HB3 -0.03 0.02 -0.05 -0.04 2.79 2.69 2kybA3 ASN 13 HD21 0.02 -0.03 0.03 -0.04 7.03 7.01 2kybA3 ASN 13 HD22 0.04 0.05 0.01 -0.04 7.74 7.79 2kybA3 VAL 14 H -0.04 0.30 0.11 -0.55 8.24 8.06 2kybA3 VAL 14 HA -0.05 0.42 0.93 -0.75 4.13 4.68 2kybA3 VAL 14 HB -0.03 -0.12 0.04 -0.04 2.12 1.98 2kybA3 VAL 14 HG13 -0.02 0.08 -0.01 -0.04 0.97 0.98 2kybA3 VAL 14 HG23 -0.08 0.03 -0.26 -0.04 0.95 0.60 2kybA3 ARG 15 H -0.05 0.23 0.15 -0.55 8.46 8.24 2kybA3 ARG 15 HA -0.08 0.43 0.61 -0.75 4.34 4.55 2kybA3 ARG 15 HB2 -0.26 0.03 0.09 -0.04 1.90 1.73 2kybA3 ARG 15 HB3 -0.26 -0.43 0.23 -0.04 1.80 1.30 2kybA3 ARG 15 HG2 -0.13 0.19 0.00 -0.04 1.67 1.70 2kybA3 ARG 15 HG3 -0.11 0.04 -0.18 -0.04 1.67 1.38 2kybA3 ARG 15 HD2 -0.35 -0.29 -0.19 -0.04 3.22 2.36 2kybA3 ARG 15 HD3 -0.15 0.02 -0.41 -0.04 3.22 2.64 2kybA3 SER 16 H -0.16 0.07 0.18 -0.55 8.46 8.00 2kybA3 SER 16 HA 0.01 0.25 0.67 -0.75 4.49 4.66 2kybA3 SER 16 HB2 -0.05 0.11 0.04 -0.04 3.95 4.01 2kybA3 SER 16 HB3 -0.12 -0.09 0.08 -0.04 3.93 3.76 2kybA3 SER 17 H -0.45 -0.24 0.02 -0.55 8.46 7.25 2kybA3 SER 17 HA -2.28 0.11 0.17 -0.75 4.49 1.74 2kybA3 SER 17 HB2 -0.42 0.27 0.11 -0.04 3.95 3.87 2kybA3 SER 17 HB3 -0.32 -0.07 -0.21 -0.04 3.93 3.29 2kybA3 ALA 18 H -0.63 -0.04 0.03 -0.55 8.40 7.22 2kybA3 ALA 18 HA -1.00 0.01 0.25 -0.75 4.34 2.85 2kybA3 ALA 18 HB3 -0.34 0.09 0.06 -0.04 1.41 1.18 2kybA3 SER 19 H -0.32 -0.08 0.02 -0.55 8.46 7.53 2kybA3 SER 19 HA -0.13 0.23 0.83 -0.75 4.49 4.66 2kybA3 SER 19 HB2 -0.15 -0.09 0.07 -0.04 3.95 3.73 2kybA3 SER 19 HB3 -0.10 -0.01 -0.00 -0.04 3.93 3.77 2kybA3 THR 20 H -0.07 0.29 0.11 -0.55 8.28 8.06 2kybA3 THR 20 HA -0.06 0.08 0.42 -0.75 4.39 4.08 2kybA3 THR 20 HB -0.02 0.03 0.05 -0.04 4.32 4.34 2kybA3 THR 20 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 2kybA3 SER 21 H -0.05 0.03 -0.24 -0.55 8.46 7.65 2kybA3 SER 21 HA -0.03 0.14 0.39 -0.75 4.49 4.23 2kybA3 SER 21 HB2 -0.05 -0.03 -0.02 -0.04 3.95 3.81 2kybA3 SER 21 HB3 -0.03 0.08 0.02 -0.04 3.93 3.96 2kybA3 SER 22 H -0.07 0.10 -0.51 -0.55 8.46 7.42 2kybA3 SER 22 HA -0.05 0.09 0.43 -0.75 4.49 4.20 2kybA3 SER 22 HB2 -0.09 -0.09 0.10 -0.04 3.95 3.82 2kybA3 SER 22 HB3 -0.10 0.04 0.20 -0.04 3.93 4.03 2kybA3 LYS 23 H -0.06 0.07 -0.21 -0.55 8.42 7.67 2kybA3 LYS 23 HA -0.03 0.02 0.27 -0.75 4.32 3.83 2kybA3 LYS 23 HB2 -0.02 0.08 -0.43 -0.04 1.87 1.45 2kybA3 LYS 23 HB3 -0.02 0.14 0.15 -0.04 1.79 2.02 2kybA3 LYS 23 HG2 -0.01 -0.22 0.15 -0.04 1.46 1.34 2kybA3 LYS 23 HG3 -0.01 0.01 0.05 -0.04 1.46 1.46 2kybA3 LYS 23 HD2 -0.01 0.06 0.01 -0.04 1.69 1.71 2kybA3 LYS 23 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 2kybA3 LYS 23 HE2 -0.01 0.07 -0.05 -0.04 2.99 2.96 2kybA3 LYS 23 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2kybA3 VAL 24 H -0.02 0.14 0.10 -0.55 8.24 7.91 2kybA3 VAL 24 HA -0.03 0.07 0.58 -0.75 4.13 4.00 2kybA3 VAL 24 HB -0.01 0.02 0.21 -0.04 2.12 2.30 2kybA3 VAL 24 HG13 -0.02 -0.04 0.08 -0.04 0.97 0.95 2kybA3 VAL 24 HG23 -0.01 -0.03 0.02 -0.04 0.95 0.88 2kybA3 ILE 25 H -0.02 0.50 0.32 -0.55 8.25 8.51 2kybA3 ILE 25 HA -0.01 0.13 0.68 -0.75 4.18 4.23 2kybA3 ILE 25 HB 0.01 -0.03 0.06 -0.04 1.89 1.88 2kybA3 ILE 25 HG12 -0.01 0.11 -0.04 -0.04 1.49 1.51 2kybA3 ILE 25 HG13 0.01 -0.04 -0.14 -0.04 1.21 1.00 2kybA3 ILE 25 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.74 2kybA3 ILE 25 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.77 2kybA3 GLY 26 H -0.01 0.12 0.13 -0.55 8.43 8.13 2kybA3 GLY 26 HA2 0.01 0.19 0.63 -0.51 4.01 4.32 2kybA3 GLY 26 HA3 0.00 -0.00 0.32 -0.51 4.01 3.82 2kybA3 SER 27 H -0.01 0.24 0.10 -0.55 8.46 8.24 2kybA3 SER 27 HA -0.04 0.13 0.65 -0.75 4.49 4.47 2kybA3 SER 27 HB2 -0.01 0.13 -0.13 -0.04 3.95 3.89 2kybA3 SER 27 HB3 -0.01 -0.03 -0.03 -0.04 3.93 3.82 2kybA3 LEU 28 H -0.08 0.22 0.15 -0.55 8.37 8.12 2kybA3 LEU 28 HA -0.25 0.17 0.84 -0.75 4.35 4.36 2kybA3 LEU 28 HB2 -0.17 -0.03 -0.10 -0.04 1.64 1.30 2kybA3 LEU 28 HB3 -0.11 -0.05 -0.07 -0.04 1.64 1.38 2kybA3 LEU 28 HG -0.25 -0.04 0.08 -0.04 1.64 1.39 2kybA3 LEU 28 HD13 -0.54 0.01 -0.09 -0.04 0.93 0.27 2kybA3 LEU 28 HD23 -0.08 0.01 -0.12 -0.04 0.89 0.65 2kybA3 SER 29 H -0.16 0.14 0.12 -0.55 8.46 8.01 2kybA3 SER 29 HA -0.02 0.09 0.61 -0.75 4.49 4.42 2kybA3 SER 29 HB2 -0.03 -0.01 0.02 -0.04 3.95 3.90 2kybA3 SER 29 HB3 -0.00 0.09 -0.00 -0.04 3.93 3.97 2kybA3 GLY 30 H 0.00 0.09 0.09 -0.55 8.43 8.06 2kybA3 GLY 30 HA2 0.02 0.00 0.38 -0.51 4.01 3.90 2kybA3 GLY 30 HA3 0.02 -0.26 0.25 -0.51 4.01 3.50 2kybA3 ASN 31 H 0.02 0.13 0.01 -0.55 8.53 8.15 2kybA3 ASN 31 HA 0.02 -0.00 0.32 -0.75 4.76 4.34 2kybA3 ASN 31 HB2 0.02 0.24 -0.08 -0.04 2.88 3.02 2kybA3 ASN 31 HB3 0.01 0.13 0.17 -0.04 2.79 3.07 2kybA3 ASN 31 HD21 0.01 0.07 0.05 -0.04 7.03 7.13 2kybA3 ASN 31 HD22 0.01 -0.05 0.02 -0.04 7.74 7.69 2kybA3 THR 32 H 0.01 0.02 -0.07 -0.55 8.28 7.70 2kybA3 THR 32 HA 0.02 0.12 0.78 -0.75 4.39 4.57 2kybA3 THR 32 HB -0.03 -0.04 0.04 -0.04 4.32 4.25 2kybA3 THR 32 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 2kybA3 LYS 33 H 0.03 0.13 0.13 -0.55 8.42 8.16 2kybA3 LYS 33 HA 0.02 0.18 0.52 -0.75 4.32 4.29 2kybA3 LYS 33 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 2kybA3 LYS 33 HB3 0.02 -0.00 0.01 -0.04 1.79 1.78 2kybA3 LYS 33 HG2 0.01 0.03 -0.08 -0.04 1.46 1.37 2kybA3 LYS 33 HG3 0.02 0.02 0.00 -0.04 1.46 1.46 2kybA3 LYS 33 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 2kybA3 LYS 33 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.61 2kybA3 LYS 33 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 2kybA3 LYS 33 HE3 0.01 0.03 -0.02 -0.04 2.99 2.98 2kybA3 VAL 34 H 0.03 0.20 0.27 -0.55 8.24 8.19 2kybA3 VAL 34 HA 0.06 0.08 0.58 -0.75 4.13 4.09 2kybA3 VAL 34 HB 0.07 0.12 -0.26 -0.04 2.12 2.02 2kybA3 VAL 34 HG13 0.10 0.02 -0.09 -0.04 0.97 0.96 2kybA3 VAL 34 HG23 0.11 -0.01 -0.14 -0.04 0.95 0.87 2kybA3 THR 35 H 0.05 0.11 0.11 -0.55 8.28 8.00 2kybA3 THR 35 HA 0.01 0.31 0.77 -0.75 4.39 4.73 2kybA3 THR 35 HB 0.02 0.10 0.16 -0.04 4.32 4.56 2kybA3 THR 35 HG23 0.02 -0.02 0.02 -0.04 1.22 1.20 2kybA3 ILE 36 H -0.01 0.33 0.21 -0.55 8.25 8.22 2kybA3 ILE 36 HA 0.05 0.01 0.27 -0.75 4.18 3.76 2kybA3 ILE 36 HB -0.08 0.15 -0.04 -0.04 1.89 1.87 2kybA3 ILE 36 HG12 -0.38 -0.05 -0.05 -0.04 1.49 0.96 2kybA3 ILE 36 HG13 -0.09 0.07 0.05 -0.04 1.21 1.20 2kybA3 ILE 36 HG23 -0.21 0.00 -0.06 -0.04 0.93 0.62 2kybA3 ILE 36 HD13 -0.20 0.01 -0.15 -0.04 0.88 0.50 2kybA3 VAL 37 H 0.03 0.05 0.07 -0.55 8.24 7.84 2kybA3 VAL 37 HA 0.02 0.20 0.76 -0.75 4.13 4.36 2kybA3 VAL 37 HB 0.07 -0.24 0.23 -0.04 2.12 2.14 2kybA3 VAL 37 HG13 0.03 0.00 -0.01 -0.04 0.97 0.96 2kybA3 VAL 37 HG23 0.05 0.05 -0.17 -0.04 0.95 0.84 2kybA3 GLY 38 H 0.07 0.04 0.19 -0.55 8.43 8.18 2kybA3 GLY 38 HA2 0.03 0.24 0.80 -0.51 4.01 4.57 2kybA3 GLY 38 HA3 0.05 0.01 0.33 -0.51 4.01 3.89 2kybA3 GLU 39 H 0.04 0.19 0.14 -0.55 8.60 8.43 2kybA3 GLU 39 HA 0.09 0.20 0.89 -0.75 4.29 4.72 2kybA3 GLU 39 HB2 0.03 -0.09 0.03 -0.04 2.09 2.02 2kybA3 GLU 39 HB3 0.01 0.08 -0.01 -0.04 1.99 2.03 2kybA3 GLU 39 HG2 0.02 0.01 0.13 -0.04 2.34 2.46 2kybA3 GLU 39 HG3 0.03 -0.01 0.23 -0.04 2.34 2.54 2kybA3 GLU 40 H 0.17 1.13 0.35 -0.55 8.60 9.71 2kybA3 GLU 40 HA 0.12 0.11 0.80 -0.75 4.29 4.56 2kybA3 GLU 40 HB2 0.19 -0.05 -0.07 -0.04 2.09 2.12 2kybA3 GLU 40 HB3 0.31 -0.06 -0.08 -0.04 1.99 2.12 2kybA3 GLU 40 HG2 0.12 0.01 -0.04 -0.04 2.34 2.38 2kybA3 GLU 40 HG3 0.19 -0.01 -0.13 -0.04 2.34 2.35 2kybA3 GLY 41 H 0.09 0.26 0.06 -0.55 8.43 8.30 2kybA3 GLY 41 HA2 0.06 0.03 0.31 -0.51 4.01 3.90 2kybA3 GLY 41 HA3 0.14 0.07 0.35 -0.51 4.01 4.06 2kybA3 ALA 42 H -0.02 0.03 -0.29 -0.55 8.40 7.58 2kybA3 ALA 42 HA -0.20 -0.03 0.28 -0.75 4.34 3.64 2kybA3 ALA 42 HB3 -0.43 -0.00 0.13 -0.04 1.41 1.07 2kybA3 PHE 43 H 0.06 0.02 -0.19 -0.55 8.34 7.68 2kybA3 PHE 43 HA 0.15 0.28 0.63 -0.75 4.62 4.93 2kybA3 PHE 43 HB2 0.13 0.11 -0.10 -0.04 3.15 3.25 2kybA3 PHE 43 HB3 0.13 -0.15 0.04 -0.04 3.06 3.04 2kybA3 PHE 43 HD2 0.01 0.03 -0.32 -0.04 7.28 6.97 2kybA3 PHE 43 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.31 2kybA3 PHE 43 HZ 0.01 -0.06 -0.00 -0.04 7.32 7.23 2kybA3 TYR 44 H -0.11 0.19 0.28 -0.55 8.29 8.10 2kybA3 TYR 44 HA 0.08 0.07 0.74 -0.75 4.56 4.70 2kybA3 TYR 44 HB2 0.01 -0.06 0.19 -0.04 3.06 3.16 2kybA3 TYR 44 HB3 0.03 0.15 0.01 -0.04 2.98 3.13 2kybA3 TYR 44 HD2 0.01 0.05 -0.18 -0.04 7.15 6.99 2kybA3 TYR 44 HE2 0.00 0.02 -0.35 -0.04 6.85 6.49 2kybA3 LYS 45 H 0.09 0.04 0.19 -0.55 8.42 8.19 2kybA3 LYS 45 HA -0.46 0.32 0.75 -0.75 4.32 4.18 2kybA3 LYS 45 HB2 0.01 -0.03 0.08 -0.04 1.87 1.89 2kybA3 LYS 45 HB3 -0.05 0.04 0.09 -0.04 1.79 1.83 2kybA3 LYS 45 HG2 -0.27 0.06 -0.02 -0.04 1.46 1.20 2kybA3 LYS 45 HG3 -0.01 -0.10 -0.01 -0.04 1.46 1.30 2kybA3 LYS 45 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2kybA3 LYS 45 HD3 -0.05 0.04 -0.00 -0.04 1.68 1.62 2kybA3 LYS 45 HE2 0.07 -0.04 -0.04 -0.04 2.99 2.94 2kybA3 LYS 45 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 2kybA3 ILE 46 H -0.13 0.17 0.30 -0.55 8.25 8.04 2kybA3 ILE 46 HA 0.05 0.16 0.61 -0.75 4.18 4.24 2kybA3 ILE 46 HB 0.03 -0.02 -0.10 -0.04 1.89 1.76 2kybA3 ILE 46 HG12 -0.18 0.07 -0.10 -0.04 1.49 1.24 2kybA3 ILE 46 HG13 -0.03 0.02 -0.24 -0.04 1.21 0.92 2kybA3 ILE 46 HG23 -0.06 0.06 -0.41 -0.04 0.93 0.48 2kybA3 ILE 46 HD13 -0.11 0.00 -0.26 -0.04 0.88 0.46 2kybA3 GLU 47 H 0.06 0.16 0.04 -0.55 8.60 8.31 2kybA3 GLU 47 HA -0.04 0.28 0.82 -0.75 4.29 4.60 2kybA3 GLU 47 HB2 0.02 -0.02 0.22 -0.04 2.09 2.27 2kybA3 GLU 47 HB3 -0.02 -0.00 0.08 -0.04 1.99 2.01 2kybA3 GLU 47 HG2 0.01 0.06 -0.13 -0.04 2.34 2.24 2kybA3 GLU 47 HG3 0.03 -0.04 -0.17 -0.04 2.34 2.12 2kybA3 TYR 48 H 0.05 0.62 0.04 -0.55 8.29 8.45 2kybA3 TYR 48 HA -0.03 0.14 0.90 -0.75 4.56 4.81 2kybA3 TYR 48 HB2 -0.03 -0.04 -0.17 -0.04 3.06 2.78 2kybA3 TYR 48 HB3 -0.04 0.05 -0.09 -0.04 2.98 2.86 2kybA3 TYR 48 HD2 -0.02 0.04 -0.07 -0.04 7.15 7.07 2kybA3 TYR 48 HE2 -0.01 0.04 0.02 -0.04 6.85 6.86 2kybA3 LYS 49 H -0.61 0.19 0.14 -0.55 8.42 7.58 2kybA3 LYS 49 HA -0.23 0.05 0.32 -0.75 4.32 3.70 2kybA3 LYS 49 HB2 -0.03 0.09 -0.27 -0.04 1.87 1.62 2kybA3 LYS 49 HB3 -0.07 0.04 0.18 -0.04 1.79 1.90 2kybA3 LYS 49 HG2 -0.18 0.02 0.07 -0.04 1.46 1.32 2kybA3 LYS 49 HG3 -0.46 -0.06 -0.01 -0.04 1.46 0.89 2kybA3 LYS 49 HD2 0.11 0.01 -0.04 -0.04 1.69 1.72 2kybA3 LYS 49 HD3 -0.00 0.03 0.01 -0.04 1.68 1.67 2kybA3 LYS 49 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 2kybA3 LYS 49 HE3 0.13 -0.01 0.01 -0.04 2.99 3.07 2kybA3 GLY 50 H -0.13 -0.01 -0.69 -0.55 8.43 7.06 2kybA3 GLY 50 HA2 -0.10 -0.02 0.18 -0.51 4.01 3.56 2kybA3 GLY 50 HA3 -0.08 0.06 0.37 -0.51 4.01 3.84 2kybA3 SER 51 H -0.10 0.63 -0.21 -0.55 8.46 8.23 2kybA3 SER 51 HA -0.22 0.10 0.79 -0.75 4.49 4.40 2kybA3 SER 51 HB2 -0.02 -0.05 0.12 -0.04 3.95 3.96 2kybA3 SER 51 HB3 -0.04 0.05 -0.11 -0.04 3.93 3.79 2kybA3 HIS 52 H -0.06 0.12 0.18 -0.55 8.41 8.10 2kybA3 HIS 52 HA -0.06 0.28 0.85 -0.75 4.63 4.94 2kybA3 HIS 52 HB2 0.03 0.01 0.10 -0.04 3.26 3.37 2kybA3 HIS 52 HB3 -0.07 -0.02 0.11 -0.04 3.20 3.17 2kybA3 HIS 52 HD2 0.02 0.01 0.05 -0.04 6.97 7.00 2kybA3 HIS 52 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.63 2kybA3 GLY 53 H -0.17 0.15 0.30 -0.55 8.43 8.17 2kybA3 GLY 53 HA2 0.05 0.20 0.53 -0.51 4.01 4.28 2kybA3 GLY 53 HA3 -0.07 0.01 0.21 -0.51 4.01 3.64 2kybA3 TYR 54 H 0.06 0.24 0.12 -0.55 8.29 8.15 2kybA3 TYR 54 HA -0.21 0.45 0.88 -0.75 4.56 4.93 2kybA3 TYR 54 HB2 -0.19 -0.17 -0.09 -0.04 3.06 2.57 2kybA3 TYR 54 HB3 -0.18 0.01 -0.06 -0.04 2.98 2.71 2kybA3 TYR 54 HD2 -0.04 0.05 -0.40 -0.04 7.15 6.72 2kybA3 TYR 54 HE2 -0.02 0.06 -0.20 -0.04 6.85 6.65 2kybA3 VAL 55 H -0.29 0.24 0.23 -0.55 8.24 7.87 2kybA3 VAL 55 HA -0.00 0.15 0.76 -0.75 4.13 4.28 2kybA3 VAL 55 HB -0.02 0.11 -0.13 -0.04 2.12 2.04 2kybA3 VAL 55 HG13 -0.11 0.01 -0.11 -0.04 0.97 0.73 2kybA3 VAL 55 HG23 -0.53 0.01 -0.31 -0.04 0.95 0.07 2kybA3 ALA 56 H -0.02 0.11 0.18 -0.55 8.40 8.12 2kybA3 ALA 56 HA -0.20 0.39 0.63 -0.75 4.34 4.41 2kybA3 ALA 56 HB3 -0.02 -0.01 0.15 -0.04 1.41 1.49 2kybA3 LYS 57 H -0.07 0.24 0.18 -0.55 8.42 8.21 2kybA3 LYS 57 HA 0.10 0.18 0.57 -0.75 4.32 4.42 2kybA3 LYS 57 HB2 -0.03 -0.05 0.04 -0.04 1.87 1.79 2kybA3 LYS 57 HB3 -0.04 0.08 -0.02 -0.04 1.79 1.77 2kybA3 LYS 57 HG2 -0.04 0.06 -0.15 -0.04 1.46 1.30 2kybA3 LYS 57 HG3 0.14 -0.02 -0.22 -0.04 1.46 1.32 2kybA3 LYS 57 HD2 -0.10 0.07 -0.09 -0.04 1.69 1.52 2kybA3 LYS 57 HD3 0.01 0.05 -0.13 -0.04 1.68 1.57 2kybA3 LYS 57 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2kybA3 LYS 57 HE3 -0.03 -0.14 -0.07 -0.04 2.99 2.72 2kybA3 GLU 58 H 0.03 0.03 0.05 -0.55 8.60 8.16 2kybA3 GLU 58 HA 0.02 0.16 0.33 -0.75 4.29 4.05 2kybA3 GLU 58 HB2 0.01 -0.01 0.12 -0.04 2.09 2.18 2kybA3 GLU 58 HB3 0.12 -0.06 0.05 -0.04 1.99 2.05 2kybA3 GLU 58 HG2 -0.02 0.04 -0.16 -0.04 2.34 2.16 2kybA3 GLU 58 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 2kybA3 TYR 59 H 0.39 -0.02 -0.50 -0.55 8.29 7.61 2kybA3 TYR 59 HA 0.01 0.03 0.29 -0.75 4.56 4.14 2kybA3 TYR 59 HB2 0.05 0.17 -0.06 -0.04 3.06 3.18 2kybA3 TYR 59 HB3 0.03 -0.11 -0.02 -0.04 2.98 2.84 2kybA3 TYR 59 HD2 0.02 -0.07 -0.02 -0.04 7.15 7.04 2kybA3 TYR 59 HE2 0.03 0.03 0.01 -0.04 6.85 6.88 2kybA3 ILE 60 H 0.11 0.43 -0.80 -0.55 8.25 7.43 2kybA3 ILE 60 HA 0.05 0.12 0.39 -0.75 4.18 3.99 2kybA3 ILE 60 HB 0.01 0.12 0.09 -0.04 1.89 2.07 2kybA3 ILE 60 HG12 0.04 0.10 -0.09 -0.04 1.49 1.50 2kybA3 ILE 60 HG13 0.09 -0.08 -0.04 -0.04 1.21 1.13 2kybA3 ILE 60 HG23 -0.01 0.03 0.06 -0.04 0.93 0.98 2kybA3 ILE 60 HD13 -0.07 -0.03 -0.06 -0.04 0.88 0.67