============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 12 0.900 39.981 18.984 23.695 -99.200 -91.000 TRP 14 1.040 35.329 23.583 19.742 -99.200 -91.000 TRP6 14 1.020 37.240 22.615 18.942 -99.200 -91.000 TYR 19 0.840 35.319 5.262 21.531 -99.200 -91.000 HIS 20 0.900 30.595 -0.378 14.860 -99.200 -91.000 TYR 21 0.840 27.969 -2.703 18.395 -99.200 -91.000 PHE 24 1.000 39.071 7.343 17.714 -99.200 -91.000 TRP 35 1.040 20.867 18.165 14.986 -99.200 -91.000 TRP6 35 1.020 20.326 16.580 13.406 -99.200 -91.000 HIS 41 0.900 35.984 9.706 5.416 -99.200 -91.000 TYR 47 0.840 27.030 6.203 13.565 -99.200 -91.000 TRP 50 1.040 31.892 7.160 24.521 -99.200 -91.000 TRP6 50 1.020 31.645 7.064 26.803 -99.200 -91.000 HIS 54 0.900 43.232 16.497 27.060 -99.200 -91.000 PHE 57 1.000 42.323 2.948 25.621 -99.200 -91.000 PHE 65 1.000 27.656 5.610 26.419 -99.200 -91.000 PHE 66 1.000 24.872 13.029 25.035 -99.200 -91.000 PHE 72 1.000 18.934 12.961 9.477 -99.200 -91.000 HIS 74 0.900 25.730 16.706 0.323 -99.200 -91.000 PHE 77 1.000 30.823 8.839 1.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kaiA1 ILE 16 HA 0.01 -0.06 0.18 -0.75 4.18 3.55 2kaiA1 ILE 16 HB -0.02 -0.03 0.03 -0.04 1.89 1.83 2kaiA1 ILE 16 HG12 0.00 0.00 0.01 -0.04 1.49 1.46 2kaiA1 ILE 16 HG13 -0.00 -0.00 -0.02 -0.04 1.21 1.15 2kaiA1 ILE 16 HG23 0.00 -0.04 -0.33 -0.04 0.93 0.53 2kaiA1 ILE 16 HD13 0.02 0.00 -0.01 -0.04 0.88 0.85 2kaiA1 ILE 17 H 0.00 0.11 0.06 -0.55 8.25 7.87 2kaiA1 ILE 17 HA -0.01 0.16 1.10 -0.75 4.18 4.68 2kaiA1 ILE 17 HB -0.00 0.02 0.09 -0.04 1.89 1.96 2kaiA1 ILE 17 HG12 0.00 -0.02 0.00 -0.04 1.49 1.43 2kaiA1 ILE 17 HG13 -0.00 0.04 -0.31 -0.04 1.21 0.90 2kaiA1 ILE 17 HG23 0.00 0.01 0.03 -0.04 0.93 0.93 2kaiA1 ILE 17 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.82 2kaiA1 GLY 18 H -0.01 0.21 0.19 -0.55 8.43 8.27 2kaiA1 GLY 18 HA2 -0.00 0.00 0.31 -0.51 4.01 3.81 2kaiA1 GLY 18 HA3 -0.00 0.16 0.55 -0.51 4.01 4.21 2kaiA1 GLY 19 H -0.01 0.06 -0.11 -0.55 8.43 7.83 2kaiA1 GLY 19 HA2 0.00 0.18 0.69 -0.51 4.01 4.37 2kaiA1 GLY 19 HA3 -0.00 0.03 0.25 -0.51 4.01 3.77 2kaiA1 ARG 20 H -0.00 0.22 0.14 -0.55 8.46 8.26 2kaiA1 ARG 20 HA -0.01 0.13 0.49 -0.75 4.34 4.20 2kaiA1 ARG 20 HB2 0.00 -0.06 0.15 -0.04 1.90 1.96 2kaiA1 ARG 20 HB3 0.00 0.09 -0.16 -0.04 1.80 1.69 2kaiA1 ARG 20 HG2 0.01 -0.05 -0.06 -0.04 1.67 1.53 2kaiA1 ARG 20 HG3 0.02 0.12 -0.18 -0.04 1.67 1.59 2kaiA1 ARG 20 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 2kaiA1 ARG 20 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 2kaiA1 GLU 21 H 0.00 0.10 0.11 -0.55 8.60 8.27 2kaiA1 GLU 21 HA -0.05 0.08 0.68 -0.75 4.29 4.25 2kaiA1 GLU 21 HB2 0.01 -0.02 0.12 -0.04 2.09 2.15 2kaiA1 GLU 21 HB3 0.05 -0.03 0.09 -0.04 1.99 2.06 2kaiA1 GLU 21 HG2 0.11 0.27 -0.09 -0.04 2.34 2.60 2kaiA1 GLU 21 HG3 -0.06 -0.02 0.04 -0.04 2.34 2.26 2kaiA1 CYS 22 H -0.07 0.10 0.13 -0.55 8.50 8.11 2kaiA1 CYS 22 HA 0.06 0.11 0.47 -0.75 4.58 4.46 2kaiA1 CYS 22 HB2 0.09 0.05 -0.14 -0.04 2.97 2.93 2kaiA1 CYS 22 HB3 0.12 -0.06 0.09 -0.04 2.97 3.09 2kaiA1 GLU 23 H 0.12 0.11 0.11 -0.55 8.60 8.39 2kaiA1 GLU 23 HA 0.11 0.19 0.71 -0.75 4.29 4.55 2kaiA1 GLU 23 HB2 0.06 -0.05 0.20 -0.04 2.09 2.26 2kaiA1 GLU 23 HB3 0.03 -0.03 0.15 -0.04 1.99 2.09 2kaiA1 GLU 23 HG2 0.04 0.07 0.00 -0.04 2.34 2.41 2kaiA1 GLU 23 HG3 0.06 0.03 0.03 -0.04 2.34 2.42 2kaiA1 LYS 24 H -0.02 0.20 0.13 -0.55 8.42 8.18 2kaiA1 LYS 24 HA -0.05 0.10 0.32 -0.75 4.32 3.94 2kaiA1 LYS 24 HB2 -0.15 -0.04 0.09 -0.04 1.87 1.73 2kaiA1 LYS 24 HB3 -0.21 0.04 -0.02 -0.04 1.79 1.57 2kaiA1 LYS 24 HG2 -0.30 0.01 0.02 -0.04 1.46 1.16 2kaiA1 LYS 24 HG3 -1.01 0.00 0.03 -0.04 1.46 0.44 2kaiA1 LYS 24 HD2 -0.20 0.03 0.09 -0.04 1.69 1.57 2kaiA1 LYS 24 HD3 -0.14 -0.01 0.06 -0.04 1.68 1.55 2kaiA1 LYS 24 HE2 -0.28 -0.00 -0.01 -0.04 2.99 2.66 2kaiA1 LYS 24 HE3 -0.07 0.02 0.01 -0.04 2.99 2.91 2kaiA1 ASN 25 H -0.06 -0.05 -0.56 -0.55 8.53 7.31 2kaiA1 ASN 25 HA -0.16 0.11 0.27 -0.75 4.76 4.23 2kaiA1 ASN 25 HB2 -0.04 -0.01 -0.06 -0.04 2.88 2.72 2kaiA1 ASN 25 HB3 -0.06 0.05 -0.06 -0.04 2.79 2.68 2kaiA1 ASN 25 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.93 2kaiA1 ASN 25 HD22 -0.05 0.05 -0.02 -0.04 7.74 7.68 2kaiA1 SER 26 H -0.04 0.12 -0.13 -0.55 8.46 7.86 2kaiA1 SER 26 HA -0.04 0.09 0.43 -0.75 4.49 4.21 2kaiA1 SER 26 HB2 0.12 0.02 0.23 -0.04 3.95 4.29 2kaiA1 SER 26 HB3 0.06 -0.06 0.15 -0.04 3.93 4.03 2kaiA1 HIS 27 H -0.66 0.27 -0.55 -0.55 8.41 6.93 2kaiA1 HIS 27 HA -1.92 0.11 0.49 -0.75 4.63 2.56 2kaiA1 HIS 27 HB2 -0.63 -0.09 0.23 -0.04 3.26 2.73 2kaiA1 HIS 27 HB3 -0.37 0.11 -0.04 -0.04 3.20 2.86 2kaiA1 HIS 27 HD2 -0.04 -0.03 -0.33 -0.04 6.97 6.53 2kaiA1 HIS 27 HE1 0.08 0.06 -0.07 -0.04 7.75 7.77 2kaiA1 PRO 28 HA -0.30 0.12 0.27 -0.51 4.44 4.02 2kaiA1 PRO 28 HB2 -0.10 0.03 0.08 -0.04 2.28 2.25 2kaiA1 PRO 28 HB3 -0.17 0.04 0.15 -0.04 2.02 2.00 2kaiA1 PRO 28 HG2 -0.10 0.02 0.07 -0.04 2.03 1.97 2kaiA1 PRO 28 HG3 -0.18 0.11 0.13 -0.04 2.03 2.05 2kaiA1 PRO 28 HD2 -1.05 0.08 0.08 -0.04 3.68 2.75 2kaiA1 PRO 28 HD3 -0.51 0.22 0.18 -0.04 3.65 3.50 2kaiA1 TRP 29 H -1.41 0.03 -0.51 -0.55 7.97 5.53 2kaiA1 TRP 29 HA 0.07 0.19 0.69 -0.75 4.62 4.81 2kaiA1 TRP 29 HB2 0.06 -0.05 0.02 -0.04 3.23 3.21 2kaiA1 TRP 29 HB3 0.05 0.10 0.06 -0.04 3.23 3.39 2kaiA1 TRP 29 HD1 0.04 0.03 -0.03 -0.04 7.22 7.22 2kaiA1 TRP 29 HE1 0.04 0.02 -0.02 -0.04 10.20 10.19 2kaiA1 TRP 29 HE3 0.08 0.04 -0.27 -0.04 7.59 7.40 2kaiA1 TRP 29 HZ2 0.06 0.04 0.03 -0.04 7.44 7.53 2kaiA1 TRP 29 HZ3 0.07 -0.01 0.01 -0.04 7.13 7.16 2kaiA1 TRP 29 HH2 0.08 0.02 0.08 -0.04 7.19 7.33 2kaiA1 GLN 30 H -0.05 0.42 -0.08 -0.55 8.47 8.22 2kaiA1 GLN 30 HA 0.36 0.09 0.58 -0.75 4.36 4.64 2kaiA1 GLN 30 HB2 0.13 -0.07 0.16 -0.04 2.15 2.34 2kaiA1 GLN 30 HB3 0.14 0.14 0.25 -0.04 2.02 2.51 2kaiA1 GLN 30 HG2 -0.03 -0.00 -0.02 -0.04 2.40 2.31 2kaiA1 GLN 30 HG3 0.12 0.00 -0.32 -0.04 2.39 2.15 2kaiA1 GLN 30 HE21 0.15 -0.02 0.00 -0.04 6.97 7.06 2kaiA1 GLN 30 HE22 0.22 0.00 0.03 -0.04 7.69 7.91 2kaiA1 VAL 31 H 0.19 0.73 0.48 -0.55 8.24 9.09 2kaiA1 VAL 31 HA 0.20 0.17 0.90 -0.75 4.13 4.65 2kaiA1 VAL 31 HB 0.13 -0.05 -0.09 -0.04 2.12 2.07 2kaiA1 VAL 31 HG13 0.15 -0.01 -0.40 -0.04 0.97 0.68 2kaiA1 VAL 31 HG23 0.15 0.02 -0.22 -0.04 0.95 0.86 2kaiA1 ALA 32 H 0.29 0.50 0.27 -0.55 8.40 8.92 2kaiA1 ALA 32 HA 0.26 0.14 0.81 -0.75 4.34 4.80 2kaiA1 ALA 32 HB3 0.43 -0.02 0.08 -0.04 1.41 1.86 2kaiA1 ILE 33 H -0.01 0.81 0.38 -0.55 8.25 8.88 2kaiA1 ILE 33 HA 0.25 0.20 1.26 -0.75 4.18 5.14 2kaiA1 ILE 33 HB -0.04 0.03 0.08 -0.04 1.89 1.92 2kaiA1 ILE 33 HG12 0.06 -0.01 -0.15 -0.04 1.49 1.35 2kaiA1 ILE 33 HG13 0.07 0.01 -0.41 -0.04 1.21 0.83 2kaiA1 ILE 33 HG23 0.13 -0.02 -0.12 -0.04 0.93 0.88 2kaiA1 ILE 33 HD13 -0.06 0.01 -0.18 -0.04 0.88 0.61 2kaiA1 TYR 34 H 0.53 0.64 0.31 -0.55 8.29 9.22 2kaiA1 TYR 34 HA 0.15 0.08 0.94 -0.75 4.56 4.97 2kaiA1 TYR 34 HB2 0.37 0.17 0.07 -0.04 3.06 3.63 2kaiA1 TYR 34 HB3 0.23 -0.26 -0.15 -0.04 2.98 2.76 2kaiA1 TYR 34 HD2 0.28 0.01 -0.37 -0.04 7.15 7.03 2kaiA1 TYR 34 HE2 0.08 0.02 -0.15 -0.04 6.85 6.75 2kaiA1 HIS 35 H 0.33 0.95 0.27 -0.55 8.41 9.41 2kaiA1 HIS 35 HA 0.02 0.19 0.83 -0.75 4.63 4.91 2kaiA1 HIS 35 HB2 0.01 0.07 -0.01 -0.04 3.26 3.30 2kaiA1 HIS 35 HB3 0.09 0.05 0.17 -0.04 3.20 3.47 2kaiA1 HIS 35 HD2 0.17 0.01 -0.10 -0.04 6.97 7.01 2kaiA1 HIS 35 HE1 -0.00 -0.09 -0.02 -0.04 7.75 7.59 2kaiA1 TYR 36 H -0.33 0.13 -0.09 -0.55 8.29 7.46 2kaiA1 TYR 36 HA -0.02 0.04 0.22 -0.75 4.56 4.04 2kaiA1 TYR 36 HB2 -0.18 0.13 -0.43 -0.04 3.06 2.54 2kaiA1 TYR 36 HB3 -0.04 0.05 0.18 -0.04 2.98 3.13 2kaiA1 TYR 36 HD2 -0.40 0.02 -0.09 -0.04 7.15 6.64 2kaiA1 TYR 36 HE2 -0.08 0.01 -0.05 -0.04 6.85 6.69 2kaiA1 SER 38 H 0.26 0.00 -0.35 -0.55 8.46 7.83 2kaiA1 SER 38 HA 0.15 -0.02 0.09 -0.75 4.49 3.95 2kaiA1 SER 38 HB2 0.10 0.19 0.14 -0.04 3.95 4.33 2kaiA1 SER 38 HB3 -0.03 -0.00 0.10 -0.04 3.93 3.96 2kaiA1 SER 39 H 0.43 0.15 -0.22 -0.55 8.46 8.28 2kaiA1 SER 39 HA 0.32 0.07 0.56 -0.75 4.49 4.68 2kaiA1 SER 39 HB2 0.21 0.03 0.00 -0.04 3.95 4.15 2kaiA1 SER 39 HB3 0.29 0.26 0.09 -0.04 3.93 4.53 2kaiA1 PHE 40 H 0.22 0.17 0.11 -0.55 8.34 8.29 2kaiA1 PHE 40 HA -0.70 0.02 0.59 -0.75 4.62 3.78 2kaiA1 PHE 40 HB2 -0.54 -0.01 0.04 -0.04 3.15 2.60 2kaiA1 PHE 40 HB3 -0.14 0.01 0.13 -0.04 3.06 3.02 2kaiA1 PHE 40 HD2 -0.38 -0.01 -0.15 -0.04 7.28 6.70 2kaiA1 PHE 40 HE2 -0.07 0.01 -0.12 -0.04 7.38 7.15 2kaiA1 PHE 40 HZ -0.06 -0.01 -0.18 -0.04 7.32 7.02 2kaiA1 GLN 41 H -0.51 0.36 0.43 -0.55 8.47 8.21 2kaiA1 GLN 41 HA -0.20 0.16 0.91 -0.75 4.36 4.48 2kaiA1 GLN 41 HB2 -0.17 0.13 0.10 -0.04 2.15 2.17 2kaiA1 GLN 41 HB3 -0.14 -0.03 -0.26 -0.04 2.02 1.54 2kaiA1 GLN 41 HG2 -0.06 0.00 -0.09 -0.04 2.40 2.21 2kaiA1 GLN 41 HG3 0.02 -0.03 -0.09 -0.04 2.39 2.25 2kaiA1 GLN 41 HE21 0.05 0.21 -0.07 -0.04 6.97 7.13 2kaiA1 GLN 41 HE22 0.09 0.01 -0.16 -0.04 7.69 7.60 2kaiA1 CYS 42 H -0.63 0.46 0.39 -0.55 8.50 8.17 2kaiA1 CYS 42 HA -0.32 0.15 0.62 -0.75 4.58 4.28 2kaiA1 CYS 42 HB2 -0.16 0.02 0.06 -0.04 2.97 2.85 2kaiA1 CYS 42 HB3 -0.15 0.05 0.17 -0.04 2.97 2.99 2kaiA1 GLY 43 H -0.08 0.10 0.22 -0.55 8.43 8.12 2kaiA1 GLY 43 HA2 0.06 0.29 0.83 -0.51 4.01 4.68 2kaiA1 GLY 43 HA3 0.05 -0.01 0.33 -0.51 4.01 3.86 2kaiA1 GLY 44 H 0.10 0.23 0.39 -0.55 8.43 8.61 2kaiA1 GLY 44 HA2 0.03 0.09 0.80 -0.51 4.01 4.42 2kaiA1 GLY 44 HA3 0.05 0.03 0.19 -0.51 4.01 3.77 2kaiA1 VAL 45 H 0.06 0.66 0.40 -0.55 8.24 8.81 2kaiA1 VAL 45 HA 0.20 0.41 1.20 -0.75 4.13 5.19 2kaiA1 VAL 45 HB 0.03 -0.05 0.08 -0.04 2.12 2.14 2kaiA1 VAL 45 HG13 0.07 0.02 -0.13 -0.04 0.97 0.89 2kaiA1 VAL 45 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.83 2kaiA1 LEU 46 H 0.22 0.59 0.30 -0.55 8.37 8.94 2kaiA1 LEU 46 HA 0.10 0.09 0.65 -0.75 4.35 4.44 2kaiA1 LEU 46 HB2 0.14 0.05 0.12 -0.04 1.64 1.91 2kaiA1 LEU 46 HB3 0.16 -0.05 0.20 -0.04 1.64 1.91 2kaiA1 LEU 46 HG 0.08 -0.03 -0.32 -0.04 1.64 1.33 2kaiA1 LEU 46 HD13 0.01 0.03 -0.15 -0.04 0.93 0.77 2kaiA1 LEU 46 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 2kaiA1 VAL 47 H 0.11 0.33 0.37 -0.55 8.24 8.50 2kaiA1 VAL 47 HA 0.05 0.08 0.59 -0.75 4.13 4.08 2kaiA1 VAL 47 HB 0.06 -0.02 -0.29 -0.04 2.12 1.82 2kaiA1 VAL 47 HG13 -0.02 -0.01 0.03 -0.04 0.97 0.92 2kaiA1 VAL 47 HG23 0.08 0.02 -0.15 -0.04 0.95 0.86 2kaiA1 ASN 48 H 0.14 0.61 0.16 -0.55 8.53 8.89 2kaiA1 ASN 48 HA 0.08 0.17 0.32 -0.75 4.76 4.58 2kaiA1 ASN 48 HB2 0.11 0.14 -0.01 -0.04 2.88 3.09 2kaiA1 ASN 48 HB3 0.43 -0.15 0.06 -0.04 2.79 3.09 2kaiA1 ASN 48 HD21 0.08 -0.01 0.05 -0.04 7.03 7.11 2kaiA1 ASN 48 HD22 0.06 0.09 0.12 -0.04 7.74 7.97 2kaiA1 PRO 49 HA -0.03 0.14 0.39 -0.51 4.44 4.43 2kaiA1 PRO 49 HB2 -0.03 0.03 0.09 -0.04 2.28 2.33 2kaiA1 PRO 49 HB3 -0.01 0.06 0.14 -0.04 2.02 2.16 2kaiA1 PRO 49 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 2kaiA1 PRO 49 HG3 0.03 0.07 0.07 -0.04 2.03 2.15 2kaiA1 PRO 49 HD2 0.06 0.10 0.21 -0.04 3.68 4.01 2kaiA1 PRO 49 HD3 0.05 0.19 0.06 -0.04 3.65 3.91 2kaiA1 LYS 50 H 0.05 -0.05 -0.57 -0.55 8.42 7.29 2kaiA1 LYS 50 HA -0.29 0.25 0.79 -0.75 4.32 4.31 2kaiA1 LYS 50 HB2 -0.08 -0.06 -0.07 -0.04 1.87 1.62 2kaiA1 LYS 50 HB3 -0.41 0.00 -0.16 -0.04 1.79 1.19 2kaiA1 LYS 50 HG2 -0.42 -0.01 0.08 -0.04 1.46 1.07 2kaiA1 LYS 50 HG3 -0.22 0.04 -0.02 -0.04 1.46 1.22 2kaiA1 LYS 50 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.52 2kaiA1 LYS 50 HD3 -0.15 -0.01 -0.03 -0.04 1.68 1.44 2kaiA1 LYS 50 HE2 -0.16 -0.02 -0.00 -0.04 2.99 2.78 2kaiA1 LYS 50 HE3 -0.11 0.02 -0.01 -0.04 2.99 2.84 2kaiA1 TRP 51 H 0.14 0.32 -0.03 -0.55 7.97 7.85 2kaiA1 TRP 51 HA -0.03 0.22 1.01 -0.75 4.62 5.07 2kaiA1 TRP 51 HB2 -0.03 -0.09 0.00 -0.04 3.23 3.07 2kaiA1 TRP 51 HB3 -0.02 0.06 -0.14 -0.04 3.23 3.08 2kaiA1 TRP 51 HD1 -0.04 -0.12 -0.12 -0.04 7.22 6.91 2kaiA1 TRP 51 HE1 -0.04 -0.00 -0.08 -0.04 10.20 10.03 2kaiA1 TRP 51 HE3 0.02 0.03 0.03 -0.04 7.59 7.63 2kaiA1 TRP 51 HZ2 -0.06 -0.01 -0.05 -0.04 7.44 7.27 2kaiA1 TRP 51 HZ3 0.23 -0.01 -0.02 -0.04 7.13 7.29 2kaiA1 TRP 51 HH2 -0.21 -0.01 -0.06 -0.04 7.19 6.87 2kaiA1 VAL 52 H 0.17 0.25 0.12 -0.55 8.24 8.23 2kaiA1 VAL 52 HA 0.09 0.20 0.71 -0.75 4.13 4.38 2kaiA1 VAL 52 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 2kaiA1 VAL 52 HG13 0.01 -0.01 -0.28 -0.04 0.97 0.65 2kaiA1 VAL 52 HG23 0.01 0.01 -0.27 -0.04 0.95 0.66 2kaiA1 LEU 53 H 0.07 0.79 0.35 -0.55 8.37 9.04 2kaiA1 LEU 53 HA 0.06 0.16 1.01 -0.75 4.35 4.82 2kaiA1 LEU 53 HB2 0.03 -0.01 0.08 -0.04 1.64 1.70 2kaiA1 LEU 53 HB3 0.03 0.00 0.26 -0.04 1.64 1.88 2kaiA1 LEU 53 HG -0.01 0.02 -0.08 -0.04 1.64 1.52 2kaiA1 LEU 53 HD13 0.00 -0.01 0.12 -0.04 0.93 1.00 2kaiA1 LEU 53 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 2kaiA1 THR 54 H -0.01 0.20 0.06 -0.55 8.28 7.98 2kaiA1 THR 54 HA -0.04 0.15 0.54 -0.75 4.39 4.28 2kaiA1 THR 54 HB -0.04 0.01 -0.04 -0.04 4.32 4.20 2kaiA1 THR 54 HG23 -0.10 0.05 -0.16 -0.04 1.22 0.96 2kaiA1 ALA 55 H -0.16 0.23 0.15 -0.55 8.40 8.07 2kaiA1 ALA 55 HA -0.16 0.15 0.81 -0.75 4.34 4.39 2kaiA1 ALA 55 HB3 -0.39 0.03 0.10 -0.04 1.41 1.11 2kaiA1 ALA 56 H -0.29 0.20 0.20 -0.55 8.40 7.95 2kaiA1 ALA 56 HA -0.25 0.13 0.45 -0.75 4.34 3.91 2kaiA1 ALA 56 HB3 -0.83 0.02 0.19 -0.04 1.41 0.75 2kaiA1 HIS 57 H -0.37 0.04 -0.23 -0.55 8.41 7.31 2kaiA1 HIS 57 HA 0.07 0.17 0.22 -0.75 4.63 4.34 2kaiA1 HIS 57 HB2 0.15 0.07 0.15 -0.04 3.26 3.60 2kaiA1 HIS 57 HB3 0.26 -0.02 0.05 -0.04 3.20 3.45 2kaiA1 HIS 57 HD2 0.02 0.06 -0.04 -0.04 6.97 6.96 2kaiA1 HIS 57 HE1 -0.02 0.00 0.02 -0.04 7.75 7.71 2kaiA1 CYS 58 H -0.23 0.45 -0.79 -0.55 8.50 7.39 2kaiA1 CYS 58 HA -0.05 0.20 0.75 -0.75 4.58 4.72 2kaiA1 CYS 58 HB2 -0.12 0.17 -0.01 -0.04 2.97 2.97 2kaiA1 CYS 58 HB3 -0.04 -0.02 0.09 -0.04 2.97 2.95 2kaiA1 LYS 59 H 0.02 0.31 -0.21 -0.55 8.42 7.99 2kaiA1 LYS 59 HA 0.23 0.01 0.60 -0.75 4.32 4.41 2kaiA1 LYS 59 HB2 0.08 0.06 0.19 -0.04 1.87 2.16 2kaiA1 LYS 59 HB3 0.13 -0.03 0.14 -0.04 1.79 2.00 2kaiA1 LYS 59 HG2 0.09 0.03 -0.18 -0.04 1.46 1.36 2kaiA1 LYS 59 HG3 0.15 -0.03 0.01 -0.04 1.46 1.54 2kaiA1 LYS 59 HD2 0.13 -0.05 -0.00 -0.04 1.69 1.73 2kaiA1 LYS 59 HD3 0.14 -0.02 -0.03 -0.04 1.68 1.73 2kaiA1 LYS 59 HE2 0.06 0.01 -0.08 -0.04 2.99 2.94 2kaiA1 LYS 59 HE3 0.07 0.00 -0.04 -0.04 2.99 2.98 2kaiA1 ASN 60 H -0.01 0.20 0.18 -0.55 8.53 8.35 2kaiA1 ASN 60 HA -0.08 0.08 -0.08 -0.75 4.76 3.92 2kaiA1 ASN 60 HB2 -0.19 -0.05 0.18 -0.04 2.88 2.78 2kaiA1 ASN 60 HB3 -0.11 0.13 -0.22 -0.04 2.79 2.56 2kaiA1 ASN 60 HD21 -0.06 0.06 0.03 -0.04 7.03 7.02 2kaiA1 ASN 60 HD22 -0.51 -0.09 0.09 -0.04 7.74 7.19 2kaiA1 ASP 61 H -0.07 0.16 0.11 -0.55 8.40 8.05 2kaiA1 ASP 61 HA -0.09 0.14 0.44 -0.75 4.63 4.37 2kaiA1 ASP 61 HB2 0.03 0.01 0.16 -0.04 2.71 2.87 2kaiA1 ASP 61 HB3 0.02 0.01 0.08 -0.04 2.70 2.77 2kaiA1 ASN 62 H -0.21 0.17 -0.59 -0.55 8.53 7.35 2kaiA1 ASN 62 HA -0.25 0.12 0.52 -0.75 4.76 4.41 2kaiA1 ASN 62 HB2 -0.34 0.15 -0.18 -0.04 2.88 2.47 2kaiA1 ASN 62 HB3 -0.89 -0.08 -0.05 -0.04 2.79 1.72 2kaiA1 ASN 62 HD21 -0.30 -0.02 -0.02 -0.04 7.03 6.66 2kaiA1 ASN 62 HD22 -0.22 0.08 0.04 -0.04 7.74 7.60 2kaiA1 TYR 63 H -0.03 0.25 0.18 -0.55 8.29 8.14 2kaiA1 TYR 63 HA 0.05 0.41 0.98 -0.75 4.56 5.25 2kaiA1 TYR 63 HB2 0.01 -0.09 -0.07 -0.04 3.06 2.87 2kaiA1 TYR 63 HB3 0.06 0.06 -0.18 -0.04 2.98 2.88 2kaiA1 TYR 63 HD2 0.01 0.02 -0.07 -0.04 7.15 7.08 2kaiA1 TYR 63 HE2 -0.01 0.15 -0.01 -0.04 6.85 6.93 2kaiA1 GLU 64 H 0.26 0.43 -0.01 -0.55 8.60 8.73 2kaiA1 GLU 64 HA 0.16 0.32 1.11 -0.75 4.29 5.12 2kaiA1 GLU 64 HB2 0.27 -0.17 0.02 -0.04 2.09 2.17 2kaiA1 GLU 64 HB3 0.28 0.10 -0.02 -0.04 1.99 2.31 2kaiA1 GLU 64 HG2 0.41 0.02 -0.11 -0.04 2.34 2.63 2kaiA1 GLU 64 HG3 0.14 0.10 -0.07 -0.04 2.34 2.47 2kaiA1 VAL 65 H 0.13 0.67 0.22 -0.55 8.24 8.70 2kaiA1 VAL 65 HA 0.27 0.15 0.97 -0.75 4.13 4.77 2kaiA1 VAL 65 HB 0.12 0.13 0.09 -0.04 2.12 2.42 2kaiA1 VAL 65 HG13 0.17 -0.02 -0.23 -0.04 0.97 0.85 2kaiA1 VAL 65 HG23 0.04 -0.02 -0.14 -0.04 0.95 0.79 2kaiA1 TRP 66 H 0.51 0.69 0.31 -0.55 7.97 8.92 2kaiA1 TRP 66 HA 0.15 0.29 1.19 -0.75 4.62 5.50 2kaiA1 TRP 66 HB2 0.19 -0.04 0.20 -0.04 3.23 3.55 2kaiA1 TRP 66 HB3 0.05 0.02 0.06 -0.04 3.23 3.33 2kaiA1 TRP 66 HD1 -0.00 0.05 -0.18 -0.04 7.22 7.05 2kaiA1 TRP 66 HE1 -0.63 -0.08 -0.11 -0.04 10.20 9.34 2kaiA1 TRP 66 HE3 -0.08 0.09 -0.08 -0.04 7.59 7.48 2kaiA1 TRP 66 HZ2 -0.97 -0.03 -0.07 -0.04 7.44 6.33 2kaiA1 TRP 66 HZ3 -0.15 0.05 -0.17 -0.04 7.13 6.82 2kaiA1 TRP 66 HH2 -0.42 -0.00 -0.07 -0.04 7.19 6.66 2kaiA1 LEU 67 H 0.31 0.97 0.36 -0.55 8.37 9.46 2kaiA1 LEU 67 HA 0.24 0.14 0.88 -0.75 4.35 4.86 2kaiA1 LEU 67 HB2 0.36 -0.00 0.04 -0.04 1.64 1.99 2kaiA1 LEU 67 HB3 0.23 0.06 -0.05 -0.04 1.64 1.84 2kaiA1 LEU 67 HG 0.18 0.04 -0.03 -0.04 1.64 1.80 2kaiA1 LEU 67 HD13 0.25 0.04 -0.41 -0.04 0.93 0.76 2kaiA1 LEU 67 HD23 0.18 0.00 -0.10 -0.04 0.89 0.94 2kaiA1 GLY 69 H 0.15 0.29 0.15 -0.55 8.43 8.48 2kaiA1 GLY 69 HA2 0.07 0.10 0.29 -0.51 4.01 3.96 2kaiA1 GLY 69 HA3 0.09 0.10 0.30 -0.51 4.01 4.00 2kaiA1 ARG 70 H 0.17 0.17 -0.18 -0.55 8.46 8.07 2kaiA1 ARG 70 HA 0.12 0.12 0.84 -0.75 4.34 4.66 2kaiA1 ARG 70 HB2 0.13 0.00 -0.15 -0.04 1.90 1.85 2kaiA1 ARG 70 HB3 0.06 -0.06 -0.20 -0.04 1.80 1.56 2kaiA1 ARG 70 HG2 0.07 -0.01 -0.05 -0.04 1.67 1.64 2kaiA1 ARG 70 HG3 0.21 0.06 -0.25 -0.04 1.67 1.64 2kaiA1 ARG 70 HD2 -0.35 0.00 -0.06 -0.04 3.22 2.78 2kaiA1 ARG 70 HD3 -0.10 -0.06 -0.08 -0.04 3.22 2.94 2kaiA1 HIS 71 H 0.17 -0.07 0.07 -0.55 8.41 8.04 2kaiA1 HIS 71 HA 0.12 0.24 0.78 -0.75 4.63 5.01 2kaiA1 HIS 71 HB2 0.15 0.12 -0.13 -0.04 3.26 3.36 2kaiA1 HIS 71 HB3 0.05 -0.10 0.08 -0.04 3.20 3.18 2kaiA1 HIS 71 HD2 0.01 -0.05 -0.23 -0.04 6.97 6.66 2kaiA1 HIS 71 HE1 0.09 0.33 -0.33 -0.04 7.75 7.80 2kaiA1 ASN 72 H 0.16 0.00 0.09 -0.55 8.53 8.24 2kaiA1 ASN 72 HA -0.02 0.23 0.94 -0.75 4.76 5.16 2kaiA1 ASN 72 HB2 0.19 0.02 0.05 -0.04 2.88 3.09 2kaiA1 ASN 72 HB3 0.06 -0.03 0.18 -0.04 2.79 2.96 2kaiA1 ASN 72 HD21 -0.03 0.08 0.02 -0.04 7.03 7.06 2kaiA1 ASN 72 HD22 0.03 -0.22 -0.13 -0.04 7.74 7.38 2kaiA1 LEU 73 H -0.08 0.25 0.07 -0.55 8.37 8.07 2kaiA1 LEU 73 HA -0.01 0.08 0.31 -0.75 4.35 3.98 2kaiA1 LEU 73 HB2 -0.13 -0.03 0.00 -0.04 1.64 1.43 2kaiA1 LEU 73 HB3 0.14 0.05 -0.14 -0.04 1.64 1.65 2kaiA1 LEU 73 HG -0.15 0.02 -0.03 -0.04 1.64 1.43 2kaiA1 LEU 73 HD13 -0.49 0.01 -0.04 -0.04 0.93 0.36 2kaiA1 LEU 73 HD23 0.07 0.00 -0.09 -0.04 0.89 0.83 2kaiA1 PHE 74 H 0.11 0.01 -0.22 -0.55 8.34 7.69 2kaiA1 PHE 74 HA -0.12 0.27 0.74 -0.75 4.62 4.75 2kaiA1 PHE 74 HB2 -0.06 -0.06 0.06 -0.04 3.15 3.04 2kaiA1 PHE 74 HB3 -0.06 0.02 0.11 -0.04 3.06 3.10 2kaiA1 PHE 74 HD2 -0.06 -0.01 -0.25 -0.04 7.28 6.92 2kaiA1 PHE 74 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.29 2kaiA1 PHE 74 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 2kaiA1 GLU 75 H 0.04 0.20 -0.42 -0.55 8.60 7.87 2kaiA1 GLU 75 HA -0.00 0.21 0.78 -0.75 4.29 4.52 2kaiA1 GLU 75 HB2 0.03 -0.08 -0.08 -0.04 2.09 1.93 2kaiA1 GLU 75 HB3 0.02 -0.01 -0.10 -0.04 1.99 1.87 2kaiA1 GLU 75 HG2 -0.00 0.00 -0.05 -0.04 2.34 2.25 2kaiA1 GLU 75 HG3 0.01 0.04 0.01 -0.04 2.34 2.35 2kaiA1 ASN 76 H -0.02 0.14 0.06 -0.55 8.53 8.16 2kaiA1 ASN 76 HA -0.05 0.24 0.78 -0.75 4.76 4.97 2kaiA1 ASN 76 HB2 -0.03 0.02 0.05 -0.04 2.88 2.88 2kaiA1 ASN 76 HB3 -0.01 -0.05 0.18 -0.04 2.79 2.86 2kaiA1 ASN 76 HD21 0.01 0.03 -0.07 -0.04 7.03 6.96 2kaiA1 ASN 76 HD22 -0.00 -0.04 0.00 -0.04 7.74 7.66 2kaiA1 GLU 77 H -0.02 0.42 -0.04 -0.55 8.60 8.41 2kaiA1 GLU 77 HA 0.01 -0.00 0.69 -0.75 4.29 4.24 2kaiA1 GLU 77 HB2 0.05 0.09 0.15 -0.04 2.09 2.34 2kaiA1 GLU 77 HB3 0.04 -0.04 0.17 -0.04 1.99 2.12 2kaiA1 GLU 77 HG2 0.01 -0.02 -0.11 -0.04 2.34 2.18 2kaiA1 GLU 77 HG3 0.01 0.15 0.11 -0.04 2.34 2.57 2kaiA1 ASN 78 H 0.01 0.11 0.23 -0.55 8.53 8.34 2kaiA1 ASN 78 HA 0.03 0.17 0.54 -0.75 4.76 4.75 2kaiA1 ASN 78 HB2 0.01 0.04 0.16 -0.04 2.88 3.06 2kaiA1 ASN 78 HB3 0.01 -0.06 0.16 -0.04 2.79 2.86 2kaiA1 ASN 78 HD21 0.02 0.00 0.06 -0.04 7.03 7.07 2kaiA1 ASN 78 HD22 0.02 0.04 0.16 -0.04 7.74 7.92 2kaiA1 THR 79 H 0.02 -0.03 0.03 -0.55 8.28 7.75 2kaiA1 THR 79 HA 0.03 0.04 0.39 -0.75 4.39 4.10 2kaiA1 THR 79 HB 0.03 0.02 0.04 -0.04 4.32 4.37 2kaiA1 THR 79 HG23 -0.01 -0.03 0.04 -0.04 1.22 1.18 2kaiA1 ALA 80 H 0.08 -0.05 -0.82 -0.55 8.40 7.06 2kaiA1 ALA 80 HA 0.15 0.28 0.42 -0.75 4.34 4.44 2kaiA1 ALA 80 HB3 0.22 -0.02 -0.07 -0.04 1.41 1.50 2kaiA1 GLN 81 H 0.20 0.65 0.32 -0.55 8.47 9.09 2kaiA1 GLN 81 HA -0.04 0.18 0.91 -0.75 4.36 4.64 2kaiA1 GLN 81 HB2 0.23 -0.09 0.07 -0.04 2.15 2.32 2kaiA1 GLN 81 HB3 -0.16 -0.01 0.03 -0.04 2.02 1.85 2kaiA1 GLN 81 HG2 0.02 0.01 -0.07 -0.04 2.40 2.33 2kaiA1 GLN 81 HG3 0.09 0.18 -0.34 -0.04 2.39 2.28 2kaiA1 GLN 81 HE21 0.10 -0.06 -0.02 -0.04 6.97 6.95 2kaiA1 GLN 81 HE22 0.08 0.14 -0.03 -0.04 7.69 7.84 2kaiA1 PHE 82 H -0.43 0.23 0.19 -0.55 8.34 7.78 2kaiA1 PHE 82 HA -1.00 0.21 0.93 -0.75 4.62 4.01 2kaiA1 PHE 82 HB2 -1.11 0.03 -0.05 -0.04 3.15 1.98 2kaiA1 PHE 82 HB3 -0.60 -0.01 0.18 -0.04 3.06 2.58 2kaiA1 PHE 82 HD2 -0.68 0.09 -0.02 -0.04 7.28 6.63 2kaiA1 PHE 82 HE2 -0.22 -0.03 -0.08 -0.04 7.38 7.01 2kaiA1 PHE 82 HZ -0.08 -0.03 -0.09 -0.04 7.32 7.08 2kaiA1 PHE 83 H -0.04 0.77 0.32 -0.55 8.34 8.83 2kaiA1 PHE 83 HA -0.28 0.13 0.96 -0.75 4.62 4.67 2kaiA1 PHE 83 HB2 -0.08 -0.03 -0.08 -0.04 3.15 2.93 2kaiA1 PHE 83 HB3 -0.12 0.11 -0.02 -0.04 3.06 2.98 2kaiA1 PHE 83 HD2 -0.07 0.01 -0.11 -0.04 7.28 7.07 2kaiA1 PHE 83 HE2 -0.02 -0.03 -0.08 -0.04 7.38 7.21 2kaiA1 PHE 83 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 2kaiA1 GLY 84 H -0.07 0.10 0.18 -0.55 8.43 8.08 2kaiA1 GLY 84 HA2 0.00 0.21 0.70 -0.51 4.01 4.42 2kaiA1 GLY 84 HA3 -0.07 0.01 0.38 -0.51 4.01 3.82 2kaiA1 VAL 85 H 0.02 0.24 0.17 -0.55 8.24 8.11 2kaiA1 VAL 85 HA -0.07 0.15 0.68 -0.75 4.13 4.13 2kaiA1 VAL 85 HB -0.09 0.12 0.11 -0.04 2.12 2.22 2kaiA1 VAL 85 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 2kaiA1 VAL 85 HG23 -0.11 -0.04 -0.09 -0.04 0.95 0.67 2kaiA1 THR 86 H -0.11 0.17 0.14 -0.55 8.28 7.93 2kaiA1 THR 86 HA -0.04 0.16 0.71 -0.75 4.39 4.47 2kaiA1 THR 86 HB -0.06 -0.00 0.04 -0.04 4.32 4.26 2kaiA1 THR 86 HG23 -0.13 0.01 0.07 -0.04 1.22 1.14 2kaiA1 ALA 87 H -0.11 0.20 0.09 -0.55 8.40 8.03 2kaiA1 ALA 87 HA -0.16 0.16 0.58 -0.75 4.34 4.17 2kaiA1 ALA 87 HB3 -0.28 0.03 -0.10 -0.04 1.41 1.02 2kaiA1 ASP 88 H -0.29 0.25 0.11 -0.55 8.40 7.92 2kaiA1 ASP 88 HA -0.05 0.17 0.91 -0.75 4.63 4.90 2kaiA1 ASP 88 HB2 0.02 0.00 0.01 -0.04 2.71 2.70 2kaiA1 ASP 88 HB3 0.07 0.02 -0.11 -0.04 2.70 2.63 2kaiA1 PHE 89 H 0.28 0.18 -0.03 -0.55 8.34 8.22 2kaiA1 PHE 89 HA 0.07 0.31 1.03 -0.75 4.62 5.27 2kaiA1 PHE 89 HB2 0.10 -0.04 0.17 -0.04 3.15 3.34 2kaiA1 PHE 89 HB3 0.04 0.04 0.05 -0.04 3.06 3.15 2kaiA1 PHE 89 HD2 0.24 0.02 -0.07 -0.04 7.28 7.43 2kaiA1 PHE 89 HE2 0.21 0.01 -0.10 -0.04 7.38 7.45 2kaiA1 PHE 89 HZ 0.18 -0.00 -0.10 -0.04 7.32 7.36 2kaiA1 PRO 90 HA 0.09 0.04 0.71 -0.51 4.44 4.77 2kaiA1 PRO 90 HB2 0.16 0.07 -0.07 -0.04 2.28 2.40 2kaiA1 PRO 90 HB3 0.06 -0.02 0.12 -0.04 2.02 2.14 2kaiA1 PRO 90 HG2 0.12 0.05 0.00 -0.04 2.03 2.16 2kaiA1 PRO 90 HG3 0.10 0.05 -0.01 -0.04 2.03 2.13 2kaiA1 PRO 90 HD2 0.08 0.16 0.09 -0.04 3.68 3.97 2kaiA1 PRO 90 HD3 0.06 0.08 -0.39 -0.04 3.65 3.36 2kaiA1 HIS 91 H 0.16 0.04 0.17 -0.55 8.41 8.24 2kaiA1 HIS 91 HA 0.05 0.16 0.41 -0.75 4.63 4.49 2kaiA1 HIS 91 HB2 0.02 0.06 0.18 -0.04 3.26 3.48 2kaiA1 HIS 91 HB3 0.05 -0.09 0.19 -0.04 3.20 3.30 2kaiA1 HIS 91 HD2 -0.00 0.03 0.04 -0.04 6.97 7.00 2kaiA1 HIS 91 HE1 0.03 0.03 -0.07 -0.04 7.75 7.70 2kaiA1 PRO 92 HA 0.06 0.14 0.23 -0.51 4.44 4.37 2kaiA1 PRO 92 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.20 2kaiA1 PRO 92 HB3 -0.02 0.06 0.13 -0.04 2.02 2.14 2kaiA1 PRO 92 HG2 -0.28 0.01 0.06 -0.04 2.03 1.78 2kaiA1 PRO 92 HG3 -0.13 0.07 0.09 -0.04 2.03 2.01 2kaiA1 PRO 92 HD2 -1.24 0.05 0.20 -0.04 3.68 2.65 2kaiA1 PRO 92 HD3 -0.24 0.24 0.22 -0.04 3.65 3.83 2kaiA1 GLY 93 H 0.72 0.06 -0.57 -0.55 8.43 8.09 2kaiA1 GLY 93 HA2 0.13 0.26 0.64 -0.51 4.01 4.54 2kaiA1 GLY 93 HA3 0.19 -0.05 0.09 -0.51 4.01 3.73 2kaiA1 PHE 94 H 0.33 0.41 -0.15 -0.55 8.34 8.38 2kaiA1 PHE 94 HA 0.06 -0.04 0.36 -0.75 4.62 4.24 2kaiA1 PHE 94 HB2 0.10 0.02 0.13 -0.04 3.15 3.35 2kaiA1 PHE 94 HB3 0.08 0.04 0.04 -0.04 3.06 3.17 2kaiA1 PHE 94 HD2 0.06 0.03 -0.00 -0.04 7.28 7.32 2kaiA1 PHE 94 HE2 0.07 0.06 -0.11 -0.04 7.38 7.36 2kaiA1 PHE 94 HZ 0.12 0.04 -0.10 -0.04 7.32 7.33 2kaiA1 ASN 95 H -0.14 0.13 -0.21 -0.55 8.53 7.77 2kaiA1 ASN 95 HA -0.53 0.06 0.55 -0.75 4.76 4.08 2kaiA1 ASN 95 HB2 -0.15 0.01 0.11 -0.04 2.88 2.81 2kaiA1 ASN 95 HB3 -0.17 0.03 0.21 -0.04 2.79 2.82 2kaiA1 ASN 95 HD21 -0.54 0.00 -0.04 -0.04 7.03 6.41 2kaiA1 ASN 95 HD22 -0.85 0.06 -0.06 -0.04 7.74 6.85 2kaiA1 LEU 95 H -0.10 0.44 0.04 -0.55 8.37 8.20 2kaiA1 LEU 95 HA -0.02 -0.03 0.40 -0.75 4.35 3.95 2kaiA1 LEU 95 HB2 -0.02 -0.09 0.01 -0.04 1.64 1.50 2kaiA1 LEU 95 HB3 -0.05 -0.04 -0.03 -0.04 1.64 1.49 2kaiA1 LEU 95 HG -0.03 0.13 0.03 -0.04 1.64 1.73 2kaiA1 LEU 95 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.78 2kaiA1 LEU 95 HD23 -0.06 0.01 -0.18 -0.04 0.89 0.63 2kaiA1 SER 95 H 0.01 0.05 0.05 -0.55 8.46 8.03 2kaiA1 SER 95 HA 0.02 0.23 0.45 -0.75 4.49 4.43 2kaiA1 SER 95 HB2 0.05 0.01 0.04 -0.04 3.95 4.00 2kaiA1 SER 95 HB3 0.02 -0.03 0.09 -0.04 3.93 3.98