============================================================================= 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 5.985 2.400 6.837 -99.200 -91.000 TYR 44 0.840 2.708 5.129 -0.118 -99.200 -91.000 TYR 48 0.840 -6.215 -2.350 -5.695 -99.200 -91.000 HIS 52 0.900 -9.592 3.861 3.730 -99.200 -91.000 TYR 54 0.840 -2.055 3.197 6.641 -99.200 -91.000 TYR 59 0.840 9.376 -2.776 -1.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kybA4 MET 1 HA -0.01 0.02 0.16 -0.75 4.52 3.94 2kybA4 MET 1 HB2 -0.01 -0.04 -0.01 -0.04 2.15 2.05 2kybA4 MET 1 HB3 -0.01 0.00 -0.01 -0.04 2.03 1.97 2kybA4 MET 1 HG2 -0.01 0.01 0.03 -0.04 2.63 2.63 2kybA4 MET 1 HG3 -0.01 -0.02 0.04 -0.04 2.56 2.53 2kybA4 MET 1 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.05 2kybA4 LYS 2 H -0.00 0.21 0.10 -0.55 8.42 8.17 2kybA4 LYS 2 HA -0.01 0.04 0.43 -0.75 4.32 4.02 2kybA4 LYS 2 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 2kybA4 LYS 2 HB3 0.00 -0.02 0.03 -0.04 1.79 1.77 2kybA4 LYS 2 HG2 -0.00 0.00 0.04 -0.04 1.46 1.46 2kybA4 LYS 2 HG3 -0.00 0.02 0.09 -0.04 1.46 1.53 2kybA4 LYS 2 HD2 0.00 -0.00 0.02 -0.04 1.69 1.68 2kybA4 LYS 2 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 2kybA4 LYS 2 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 2kybA4 LYS 2 HE3 0.00 -0.01 0.01 -0.04 2.99 2.94 2kybA4 THR 3 H -0.00 0.11 -0.10 -0.55 8.28 7.74 2kybA4 THR 3 HA -0.00 0.24 0.91 -0.75 4.39 4.78 2kybA4 THR 3 HB 0.01 -0.23 0.09 -0.04 4.32 4.15 2kybA4 THR 3 HG23 0.02 -0.01 -0.26 -0.04 1.22 0.93 2kybA4 GLY 4 H -0.00 0.22 0.24 -0.55 8.43 8.34 2kybA4 GLY 4 HA2 -0.03 0.14 0.62 -0.51 4.01 4.23 2kybA4 GLY 4 HA3 -0.03 0.01 0.27 -0.51 4.01 3.75 2kybA4 ILE 5 H -0.00 0.18 0.11 -0.55 8.25 7.99 2kybA4 ILE 5 HA 0.00 0.14 0.68 -0.75 4.18 4.24 2kybA4 ILE 5 HB 0.01 0.01 0.06 -0.04 1.89 1.93 2kybA4 ILE 5 HG12 0.00 0.03 -0.17 -0.04 1.49 1.31 2kybA4 ILE 5 HG13 -0.00 0.02 -0.13 -0.04 1.21 1.05 2kybA4 ILE 5 HG23 0.01 0.00 -0.17 -0.04 0.93 0.73 2kybA4 ILE 5 HD13 -0.00 0.00 -0.03 -0.04 0.88 0.81 2kybA4 VAL 6 H 0.00 0.17 0.06 -0.55 8.24 7.92 2kybA4 VAL 6 HA 0.04 0.13 0.62 -0.75 4.13 4.17 2kybA4 VAL 6 HB -0.02 -0.35 0.20 -0.04 2.12 1.91 2kybA4 VAL 6 HG13 -0.01 0.08 -0.14 -0.04 0.97 0.85 2kybA4 VAL 6 HG23 -0.02 0.08 -0.09 -0.04 0.95 0.88 2kybA4 ASN 7 H 0.09 0.17 0.09 -0.55 8.53 8.33 2kybA4 ASN 7 HA 0.03 -0.03 0.33 -0.75 4.76 4.34 2kybA4 ASN 7 HB2 0.12 0.05 0.05 -0.04 2.88 3.06 2kybA4 ASN 7 HB3 0.05 -0.04 0.00 -0.04 2.79 2.76 2kybA4 ASN 7 HD21 0.31 -0.11 0.06 -0.04 7.03 7.24 2kybA4 ASN 7 HD22 0.11 0.32 0.13 -0.04 7.74 8.26 2kybA4 VAL 8 H 0.02 0.06 0.17 -0.55 8.24 7.94 2kybA4 VAL 8 HA 0.01 0.00 0.29 -0.75 4.13 3.68 2kybA4 VAL 8 HB 0.01 -0.12 0.16 -0.04 2.12 2.13 2kybA4 VAL 8 HG13 0.01 0.01 -0.08 -0.04 0.97 0.86 2kybA4 VAL 8 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 2kybA4 SER 9 H 0.02 -0.04 -0.04 -0.55 8.46 7.85 2kybA4 SER 9 HA 0.02 0.03 0.42 -0.75 4.49 4.20 2kybA4 SER 9 HB2 0.02 -0.02 0.00 -0.04 3.95 3.92 2kybA4 SER 9 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 2kybA4 SER 10 H 0.02 0.00 0.15 -0.55 8.46 8.10 2kybA4 SER 10 HA 0.03 -0.03 0.34 -0.75 4.49 4.09 2kybA4 SER 10 HB2 0.11 0.18 0.08 -0.04 3.95 4.28 2kybA4 SER 10 HB3 0.09 -0.06 0.14 -0.04 3.93 4.05 2kybA4 SER 11 H 0.04 0.16 0.18 -0.55 8.46 8.30 2kybA4 SER 11 HA -0.02 0.19 0.61 -0.75 4.49 4.52 2kybA4 SER 11 HB2 -0.00 0.07 -0.17 -0.04 3.95 3.80 2kybA4 SER 11 HB3 -0.00 -0.08 -0.07 -0.04 3.93 3.74 2kybA4 LEU 12 H -0.07 0.24 0.09 -0.55 8.37 8.08 2kybA4 LEU 12 HA -0.25 0.09 0.84 -0.75 4.35 4.27 2kybA4 LEU 12 HB2 -0.12 0.01 0.05 -0.04 1.64 1.53 2kybA4 LEU 12 HB3 -0.17 0.03 -0.07 -0.04 1.64 1.40 2kybA4 LEU 12 HG -0.19 0.01 -0.06 -0.04 1.64 1.37 2kybA4 LEU 12 HD13 -1.06 0.00 0.04 -0.04 0.93 -0.13 2kybA4 LEU 12 HD23 -0.11 0.03 -0.28 -0.04 0.89 0.49 2kybA4 ASN 13 H -0.12 0.13 0.19 -0.55 8.53 8.18 2kybA4 ASN 13 HA -0.03 0.13 0.71 -0.75 4.76 4.82 2kybA4 ASN 13 HB2 -0.01 0.03 -0.04 -0.04 2.88 2.81 2kybA4 ASN 13 HB3 -0.02 0.03 0.04 -0.04 2.79 2.81 2kybA4 ASN 13 HD21 0.01 0.05 -0.09 -0.04 7.03 6.96 2kybA4 ASN 13 HD22 0.04 -0.03 0.01 -0.04 7.74 7.72 2kybA4 VAL 14 H -0.02 0.37 0.29 -0.55 8.24 8.33 2kybA4 VAL 14 HA -0.00 0.35 0.84 -0.75 4.13 4.56 2kybA4 VAL 14 HB 0.00 -0.04 0.25 -0.04 2.12 2.30 2kybA4 VAL 14 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.93 2kybA4 VAL 14 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.77 2kybA4 ARG 15 H 0.01 0.32 0.23 -0.55 8.46 8.46 2kybA4 ARG 15 HA -0.04 0.26 0.64 -0.75 4.34 4.44 2kybA4 ARG 15 HB2 -0.17 -0.02 0.06 -0.04 1.90 1.72 2kybA4 ARG 15 HB3 -0.17 -0.01 0.17 -0.04 1.80 1.75 2kybA4 ARG 15 HG2 -0.05 0.03 -0.12 -0.04 1.67 1.49 2kybA4 ARG 15 HG3 -0.02 0.06 -0.08 -0.04 1.67 1.58 2kybA4 ARG 15 HD2 -0.16 -0.08 -0.06 -0.04 3.22 2.89 2kybA4 ARG 15 HD3 -0.16 0.18 -0.05 -0.04 3.22 3.16 2kybA4 SER 16 H -0.06 0.14 0.30 -0.55 8.46 8.30 2kybA4 SER 16 HA 0.03 0.13 0.48 -0.75 4.49 4.38 2kybA4 SER 16 HB2 -0.02 0.05 0.16 -0.04 3.95 4.10 2kybA4 SER 16 HB3 -0.07 -0.08 0.12 -0.04 3.93 3.87 2kybA4 SER 17 H -0.22 0.11 -0.13 -0.55 8.46 7.67 2kybA4 SER 17 HA -0.62 0.17 0.37 -0.75 4.49 3.66 2kybA4 SER 17 HB2 -0.19 -0.06 -0.17 -0.04 3.95 3.49 2kybA4 SER 17 HB3 -0.25 -0.06 0.03 -0.04 3.93 3.61 2kybA4 ALA 18 H -0.37 0.20 0.01 -0.55 8.40 7.70 2kybA4 ALA 18 HA -1.14 0.10 0.35 -0.75 4.34 2.89 2kybA4 ALA 18 HB3 -0.10 0.01 0.11 -0.04 1.41 1.39 2kybA4 SER 19 H -0.37 0.91 -0.11 -0.55 8.46 8.35 2kybA4 SER 19 HA -0.10 0.12 0.75 -0.75 4.49 4.51 2kybA4 SER 19 HB2 -0.13 -0.01 -0.08 -0.04 3.95 3.69 2kybA4 SER 19 HB3 -0.07 -0.04 -0.04 -0.04 3.93 3.73 2kybA4 THR 20 H -0.03 0.20 0.13 -0.55 8.28 8.04 2kybA4 THR 20 HA -0.01 0.12 0.45 -0.75 4.39 4.20 2kybA4 THR 20 HB 0.05 0.01 0.11 -0.04 4.32 4.44 2kybA4 THR 20 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 2kybA4 SER 21 H -0.03 -0.01 -0.17 -0.55 8.46 7.71 2kybA4 SER 21 HA -0.01 0.14 0.46 -0.75 4.49 4.31 2kybA4 SER 21 HB2 -0.02 0.05 0.10 -0.04 3.95 4.04 2kybA4 SER 21 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.91 2kybA4 SER 22 H -0.06 0.10 -0.89 -0.55 8.46 7.06 2kybA4 SER 22 HA -0.05 0.01 0.30 -0.75 4.49 3.99 2kybA4 SER 22 HB2 -0.12 -0.05 0.16 -0.04 3.95 3.90 2kybA4 SER 22 HB3 -0.09 0.16 0.11 -0.04 3.93 4.07 2kybA4 LYS 23 H -0.04 0.01 0.24 -0.55 8.42 8.07 2kybA4 LYS 23 HA -0.02 0.21 0.80 -0.75 4.32 4.57 2kybA4 LYS 23 HB2 -0.02 -0.05 0.01 -0.04 1.87 1.77 2kybA4 LYS 23 HB3 -0.01 0.04 0.04 -0.04 1.79 1.81 2kybA4 LYS 23 HG2 -0.01 0.11 -0.06 -0.04 1.46 1.45 2kybA4 LYS 23 HG3 -0.02 -0.06 -0.31 -0.04 1.46 1.03 2kybA4 LYS 23 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 2kybA4 LYS 23 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.63 2kybA4 LYS 23 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 2kybA4 LYS 23 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2kybA4 VAL 24 H -0.01 0.18 0.11 -0.55 8.24 7.97 2kybA4 VAL 24 HA -0.01 0.26 0.73 -0.75 4.13 4.35 2kybA4 VAL 24 HB -0.00 0.01 0.16 -0.04 2.12 2.25 2kybA4 VAL 24 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.84 2kybA4 VAL 24 HG23 -0.00 0.00 -0.04 -0.04 0.95 0.87 2kybA4 ILE 25 H 0.00 0.54 0.33 -0.55 8.25 8.57 2kybA4 ILE 25 HA 0.00 0.10 0.61 -0.75 4.18 4.13 2kybA4 ILE 25 HB 0.01 -0.01 0.10 -0.04 1.89 1.95 2kybA4 ILE 25 HG12 0.02 0.23 0.09 -0.04 1.49 1.79 2kybA4 ILE 25 HG13 0.02 -0.02 -0.14 -0.04 1.21 1.03 2kybA4 ILE 25 HG23 0.01 0.01 -0.02 -0.04 0.93 0.89 2kybA4 ILE 25 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.86 2kybA4 GLY 26 H 0.00 0.15 0.05 -0.55 8.43 8.09 2kybA4 GLY 26 HA2 0.01 0.08 0.30 -0.51 4.01 3.89 2kybA4 GLY 26 HA3 0.01 0.09 0.36 -0.51 4.01 3.96 2kybA4 SER 27 H 0.01 0.26 0.14 -0.55 8.46 8.33 2kybA4 SER 27 HA -0.02 0.13 0.83 -0.75 4.49 4.68 2kybA4 SER 27 HB2 -0.01 -0.03 -0.12 -0.04 3.95 3.75 2kybA4 SER 27 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.88 2kybA4 LEU 28 H -0.05 0.20 0.13 -0.55 8.37 8.10 2kybA4 LEU 28 HA -0.03 0.13 0.70 -0.75 4.35 4.40 2kybA4 LEU 28 HB2 -0.36 0.02 0.08 -0.04 1.64 1.34 2kybA4 LEU 28 HB3 -0.18 -0.02 -0.05 -0.04 1.64 1.35 2kybA4 LEU 28 HG -0.10 -0.04 -0.06 -0.04 1.64 1.40 2kybA4 LEU 28 HD13 -0.16 0.05 -0.14 -0.04 0.93 0.64 2kybA4 LEU 28 HD23 -0.08 -0.02 -0.13 -0.04 0.89 0.61 2kybA4 SER 29 H -0.14 0.08 0.13 -0.55 8.46 7.99 2kybA4 SER 29 HA -0.03 0.14 0.67 -0.75 4.49 4.52 2kybA4 SER 29 HB2 -0.04 -0.03 0.05 -0.04 3.95 3.89 2kybA4 SER 29 HB3 -0.01 0.09 0.07 -0.04 3.93 4.04 2kybA4 GLY 30 H -0.02 0.14 0.17 -0.55 8.43 8.18 2kybA4 GLY 30 HA2 -0.03 -0.02 0.38 -0.51 4.01 3.83 2kybA4 GLY 30 HA3 -0.01 0.32 0.29 -0.51 4.01 4.10 2kybA4 ASN 31 H -0.01 0.32 0.12 -0.55 8.53 8.41 2kybA4 ASN 31 HA -0.00 -0.01 0.33 -0.75 4.76 4.33 2kybA4 ASN 31 HB2 0.00 -0.07 -0.24 -0.04 2.88 2.53 2kybA4 ASN 31 HB3 -0.00 0.13 0.23 -0.04 2.79 3.11 2kybA4 ASN 31 HD21 0.01 0.02 0.07 -0.04 7.03 7.08 2kybA4 ASN 31 HD22 0.01 -0.03 0.04 -0.04 7.74 7.72 2kybA4 THR 32 H -0.05 0.09 -0.22 -0.55 8.28 7.55 2kybA4 THR 32 HA -0.03 0.07 0.62 -0.75 4.39 4.28 2kybA4 THR 32 HB -0.22 -0.02 0.03 -0.04 4.32 4.08 2kybA4 THR 32 HG23 -0.44 0.02 -0.06 -0.04 1.22 0.69 2kybA4 LYS 33 H 0.01 0.11 0.17 -0.55 8.42 8.15 2kybA4 LYS 33 HA 0.01 0.24 0.56 -0.75 4.32 4.38 2kybA4 LYS 33 HB2 0.04 -0.03 0.08 -0.04 1.87 1.92 2kybA4 LYS 33 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.73 2kybA4 LYS 33 HG2 0.01 0.06 -0.10 -0.04 1.46 1.39 2kybA4 LYS 33 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 2kybA4 LYS 33 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 2kybA4 LYS 33 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 2kybA4 LYS 33 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 2kybA4 LYS 33 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 2kybA4 VAL 34 H 0.02 0.22 0.19 -0.55 8.24 8.12 2kybA4 VAL 34 HA 0.08 0.12 0.67 -0.75 4.13 4.24 2kybA4 VAL 34 HB 0.08 -0.05 -0.12 -0.04 2.12 1.99 2kybA4 VAL 34 HG13 -0.01 0.03 -0.37 -0.04 0.97 0.58 2kybA4 VAL 34 HG23 0.07 0.02 -0.02 -0.04 0.95 0.99 2kybA4 THR 35 H 0.06 0.19 0.08 -0.55 8.28 8.06 2kybA4 THR 35 HA 0.03 0.17 0.68 -0.75 4.39 4.51 2kybA4 THR 35 HB 0.04 -0.02 0.22 -0.04 4.32 4.51 2kybA4 THR 35 HG23 0.02 0.05 0.00 -0.04 1.22 1.26 2kybA4 ILE 36 H 0.02 0.27 0.22 -0.55 8.25 8.21 2kybA4 ILE 36 HA 0.13 0.10 0.35 -0.75 4.18 4.01 2kybA4 ILE 36 HB -0.01 0.01 0.07 -0.04 1.89 1.92 2kybA4 ILE 36 HG12 -0.24 -0.03 0.04 -0.04 1.49 1.22 2kybA4 ILE 36 HG13 -0.04 -0.03 0.11 -0.04 1.21 1.21 2kybA4 ILE 36 HG23 0.02 -0.05 0.03 -0.04 0.93 0.89 2kybA4 ILE 36 HD13 -0.05 -0.00 0.13 -0.04 0.88 0.91 2kybA4 VAL 37 H 0.10 0.37 0.15 -0.55 8.24 8.31 2kybA4 VAL 37 HA 0.03 0.12 0.72 -0.75 4.13 4.25 2kybA4 VAL 37 HB 0.01 -0.09 0.04 -0.04 2.12 2.04 2kybA4 VAL 37 HG13 0.00 -0.01 0.03 -0.04 0.97 0.95 2kybA4 VAL 37 HG23 0.03 0.03 -0.21 -0.04 0.95 0.76 2kybA4 GLY 38 H 0.04 0.14 -0.01 -0.55 8.43 8.06 2kybA4 GLY 38 HA2 0.04 0.03 0.36 -0.51 4.01 3.93 2kybA4 GLY 38 HA3 0.06 0.19 0.78 -0.51 4.01 4.52 2kybA4 GLU 39 H 0.07 0.24 0.22 -0.55 8.60 8.58 2kybA4 GLU 39 HA 0.17 0.13 0.83 -0.75 4.29 4.67 2kybA4 GLU 39 HB2 0.07 0.04 -0.03 -0.04 2.09 2.12 2kybA4 GLU 39 HB3 0.05 0.04 -0.13 -0.04 1.99 1.91 2kybA4 GLU 39 HG2 0.04 -0.08 0.03 -0.04 2.34 2.29 2kybA4 GLU 39 HG3 0.04 0.01 -0.02 -0.04 2.34 2.33 2kybA4 GLU 40 H 0.17 0.64 0.24 -0.55 8.60 9.09 2kybA4 GLU 40 HA 0.08 0.05 0.69 -0.75 4.29 4.35 2kybA4 GLU 40 HB2 0.10 0.07 -0.20 -0.04 2.09 2.02 2kybA4 GLU 40 HB3 0.14 0.00 0.01 -0.04 1.99 2.10 2kybA4 GLU 40 HG2 0.08 -0.06 -0.16 -0.04 2.34 2.15 2kybA4 GLU 40 HG3 0.06 0.02 0.09 -0.04 2.34 2.46 2kybA4 GLY 41 H 0.07 0.16 0.13 -0.55 8.43 8.24 2kybA4 GLY 41 HA2 0.06 0.07 0.39 -0.51 4.01 4.01 2kybA4 GLY 41 HA3 0.12 -0.01 0.45 -0.51 4.01 4.06 2kybA4 ALA 42 H 0.18 0.13 0.28 -0.55 8.40 8.43 2kybA4 ALA 42 HA -0.13 0.18 0.80 -0.75 4.34 4.44 2kybA4 ALA 42 HB3 -0.31 -0.02 0.14 -0.04 1.41 1.18 2kybA4 PHE 43 H 0.18 0.82 0.13 -0.55 8.34 8.92 2kybA4 PHE 43 HA 0.14 0.28 0.78 -0.75 4.62 5.07 2kybA4 PHE 43 HB2 0.04 -0.01 -0.04 -0.04 3.15 3.09 2kybA4 PHE 43 HB3 0.05 0.01 -0.03 -0.04 3.06 3.05 2kybA4 PHE 43 HD2 0.01 -0.04 -0.27 -0.04 7.28 6.93 2kybA4 PHE 43 HE2 0.02 0.00 -0.07 -0.04 7.38 7.28 2kybA4 PHE 43 HZ 0.02 0.00 -0.08 -0.04 7.32 7.22 2kybA4 TYR 44 H -0.14 0.29 0.25 -0.55 8.29 8.14 2kybA4 TYR 44 HA 0.14 0.07 0.74 -0.75 4.56 4.76 2kybA4 TYR 44 HB2 0.04 0.20 0.22 -0.04 3.06 3.48 2kybA4 TYR 44 HB3 0.05 -0.06 0.01 -0.04 2.98 2.94 2kybA4 TYR 44 HD2 0.02 0.02 -0.17 -0.04 7.15 6.98 2kybA4 TYR 44 HE2 0.01 0.02 -0.35 -0.04 6.85 6.48 2kybA4 LYS 45 H 0.17 0.28 0.02 -0.55 8.42 8.33 2kybA4 LYS 45 HA -0.40 0.27 0.83 -0.75 4.32 4.26 2kybA4 LYS 45 HB2 -0.00 -0.06 0.01 -0.04 1.87 1.78 2kybA4 LYS 45 HB3 -0.01 0.19 0.03 -0.04 1.79 1.96 2kybA4 LYS 45 HG2 -0.14 0.04 -0.04 -0.04 1.46 1.29 2kybA4 LYS 45 HG3 -0.38 -0.00 0.13 -0.04 1.46 1.17 2kybA4 LYS 45 HD2 -0.10 -0.05 0.01 -0.04 1.69 1.51 2kybA4 LYS 45 HD3 -0.11 0.07 0.02 -0.04 1.68 1.63 2kybA4 LYS 45 HE2 -0.53 -0.04 0.02 -0.04 2.99 2.40 2kybA4 LYS 45 HE3 -0.45 -0.02 -0.01 -0.04 2.99 2.46 2kybA4 ILE 46 H -0.22 0.33 0.31 -0.55 8.25 8.11 2kybA4 ILE 46 HA 0.05 0.14 0.55 -0.75 4.18 4.17 2kybA4 ILE 46 HB 0.05 -0.04 -0.14 -0.04 1.89 1.72 2kybA4 ILE 46 HG12 -0.22 0.19 -0.26 -0.04 1.49 1.16 2kybA4 ILE 46 HG13 -0.08 -0.10 -0.14 -0.04 1.21 0.85 2kybA4 ILE 46 HG23 0.12 0.00 -0.37 -0.04 0.93 0.64 2kybA4 ILE 46 HD13 -0.07 -0.01 -0.31 -0.04 0.88 0.44 2kybA4 GLU 47 H 0.08 0.15 -0.01 -0.55 8.60 8.28 2kybA4 GLU 47 HA 0.11 0.32 0.90 -0.75 4.29 4.87 2kybA4 GLU 47 HB2 0.08 0.04 -0.09 -0.04 2.09 2.08 2kybA4 GLU 47 HB3 0.07 -0.03 0.17 -0.04 1.99 2.15 2kybA4 GLU 47 HG2 0.02 -0.09 -0.20 -0.04 2.34 2.03 2kybA4 GLU 47 HG3 0.07 0.09 -0.09 -0.04 2.34 2.37 2kybA4 TYR 48 H 0.09 0.56 0.11 -0.55 8.29 8.50 2kybA4 TYR 48 HA -0.01 0.15 0.84 -0.75 4.56 4.78 2kybA4 TYR 48 HB2 -0.01 0.01 -0.24 -0.04 3.06 2.79 2kybA4 TYR 48 HB3 -0.02 0.02 -0.14 -0.04 2.98 2.80 2kybA4 TYR 48 HD2 -0.01 0.07 -0.05 -0.04 7.15 7.13 2kybA4 TYR 48 HE2 -0.00 0.03 0.03 -0.04 6.85 6.87 2kybA4 LYS 49 H -1.05 0.21 0.13 -0.55 8.42 7.16 2kybA4 LYS 49 HA -0.36 0.06 0.33 -0.75 4.32 3.60 2kybA4 LYS 49 HB2 -0.00 0.05 -0.43 -0.04 1.87 1.45 2kybA4 LYS 49 HB3 -0.07 0.04 0.14 -0.04 1.79 1.85 2kybA4 LYS 49 HG2 -0.11 0.02 0.07 -0.04 1.46 1.41 2kybA4 LYS 49 HG3 -0.20 -0.04 0.01 -0.04 1.46 1.18 2kybA4 LYS 49 HD2 0.15 -0.01 -0.10 -0.04 1.69 1.69 2kybA4 LYS 49 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2kybA4 LYS 49 HE2 0.04 -0.00 0.02 -0.04 2.99 3.00 2kybA4 LYS 49 HE3 0.18 -0.03 0.01 -0.04 2.99 3.11 2kybA4 GLY 50 H -0.16 -0.03 -0.91 -0.55 8.43 6.78 2kybA4 GLY 50 HA2 -0.10 -0.01 0.18 -0.51 4.01 3.57 2kybA4 GLY 50 HA3 -0.11 0.09 0.45 -0.51 4.01 3.93 2kybA4 SER 51 H -0.11 0.42 -0.39 -0.55 8.46 7.83 2kybA4 SER 51 HA -0.33 0.12 0.75 -0.75 4.49 4.27 2kybA4 SER 51 HB2 -0.05 0.02 -0.05 -0.04 3.95 3.82 2kybA4 SER 51 HB3 -0.09 -0.03 0.10 -0.04 3.93 3.87 2kybA4 HIS 52 H -0.19 0.14 0.17 -0.55 8.41 7.98 2kybA4 HIS 52 HA -0.09 0.30 0.94 -0.75 4.63 5.03 2kybA4 HIS 52 HB2 -0.02 -0.03 0.10 -0.04 3.26 3.27 2kybA4 HIS 52 HB3 -0.14 0.02 0.09 -0.04 3.20 3.12 2kybA4 HIS 52 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 2kybA4 HIS 52 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.61 2kybA4 GLY 53 H -0.17 0.30 0.27 -0.55 8.43 8.29 2kybA4 GLY 53 HA2 -0.02 0.18 0.61 -0.51 4.01 4.26 2kybA4 GLY 53 HA3 -0.07 -0.00 0.17 -0.51 4.01 3.60 2kybA4 TYR 54 H 0.06 0.22 0.16 -0.55 8.29 8.18 2kybA4 TYR 54 HA -0.19 0.37 0.91 -0.75 4.56 4.90 2kybA4 TYR 54 HB2 -0.12 0.06 -0.03 -0.04 3.06 2.93 2kybA4 TYR 54 HB3 -0.07 -0.08 -0.07 -0.04 2.98 2.73 2kybA4 TYR 54 HD2 -0.04 0.09 -0.24 -0.04 7.15 6.93 2kybA4 TYR 54 HE2 -0.01 0.00 -0.17 -0.04 6.85 6.63 2kybA4 VAL 55 H -0.35 0.30 0.22 -0.55 8.24 7.86 2kybA4 VAL 55 HA 0.03 0.15 0.80 -0.75 4.13 4.35 2kybA4 VAL 55 HB -0.30 0.01 -0.08 -0.04 2.12 1.71 2kybA4 VAL 55 HG13 -0.05 0.05 -0.01 -0.04 0.97 0.92 2kybA4 VAL 55 HG23 -0.12 0.03 -0.40 -0.04 0.95 0.42 2kybA4 ALA 56 H 0.08 0.12 0.19 -0.55 8.40 8.24 2kybA4 ALA 56 HA -0.42 0.36 0.68 -0.75 4.34 4.21 2kybA4 ALA 56 HB3 0.08 -0.02 0.16 -0.04 1.41 1.59 2kybA4 LYS 57 H -0.13 0.36 0.29 -0.55 8.42 8.38 2kybA4 LYS 57 HA 0.12 0.17 0.63 -0.75 4.32 4.49 2kybA4 LYS 57 HB2 -0.04 0.00 0.07 -0.04 1.87 1.86 2kybA4 LYS 57 HB3 -0.03 0.02 0.03 -0.04 1.79 1.77 2kybA4 LYS 57 HG2 -0.02 0.03 -0.11 -0.04 1.46 1.31 2kybA4 LYS 57 HG3 0.15 0.05 -0.26 -0.04 1.46 1.35 2kybA4 LYS 57 HD2 -0.00 0.05 -0.10 -0.04 1.69 1.60 2kybA4 LYS 57 HD3 -0.05 0.01 -0.07 -0.04 1.68 1.53 2kybA4 LYS 57 HE2 0.04 -0.00 -0.13 -0.04 2.99 2.85 2kybA4 LYS 57 HE3 -0.02 0.02 -0.14 -0.04 2.99 2.80 2kybA4 GLU 58 H 0.01 0.05 0.04 -0.55 8.60 8.15 2kybA4 GLU 58 HA -0.02 0.10 0.32 -0.75 4.29 3.95 2kybA4 GLU 58 HB2 0.06 -0.04 0.05 -0.04 2.09 2.11 2kybA4 GLU 58 HB3 -0.06 0.08 0.02 -0.04 1.99 1.99 2kybA4 GLU 58 HG2 -0.03 0.06 0.07 -0.04 2.34 2.39 2kybA4 GLU 58 HG3 -0.05 -0.09 0.14 -0.04 2.34 2.30 2kybA4 TYR 59 H 0.33 0.01 -0.55 -0.55 8.29 7.53 2kybA4 TYR 59 HA 0.00 0.07 0.38 -0.75 4.56 4.26 2kybA4 TYR 59 HB2 0.04 0.08 -0.05 -0.04 3.06 3.09 2kybA4 TYR 59 HB3 0.03 0.01 -0.05 -0.04 2.98 2.92 2kybA4 TYR 59 HD2 0.02 -0.06 -0.03 -0.04 7.15 7.03 2kybA4 TYR 59 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 2kybA4 ILE 60 H 0.11 0.22 -0.50 -0.55 8.25 7.52 2kybA4 ILE 60 HA 0.04 0.12 0.37 -0.75 4.18 3.95 2kybA4 ILE 60 HB -0.02 0.12 0.12 -0.04 1.89 2.06 2kybA4 ILE 60 HG12 0.03 0.00 -0.09 -0.04 1.49 1.38 2kybA4 ILE 60 HG13 0.10 -0.03 -0.02 -0.04 1.21 1.22 2kybA4 ILE 60 HG23 -0.05 -0.01 0.04 -0.04 0.93 0.86 2kybA4 ILE 60 HD13 -0.22 -0.02 -0.03 -0.04 0.88 0.57