============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 6 1.040 1.853 -3.507 -2.908 -99.200 -91.000 TRP6 6 1.020 1.330 -1.374 -2.050 -99.200 -91.000 PHE 19 1.000 11.703 8.638 -8.920 -99.200 -91.000 PHE 20 1.000 13.003 11.530 -6.294 -99.200 -91.000 TYR 32 0.840 -2.969 -2.005 7.113 -99.200 -91.000 PHE 46 1.000 -2.086 3.782 -0.364 -99.200 -91.000 HIS 52 0.900 -3.410 -0.650 12.045 -99.200 -91.000 HIS 58 0.900 -3.813 11.406 13.492 -99.200 -91.000 HIS 59 0.900 -10.766 13.174 20.066 -99.200 -91.000 HIS 60 0.900 -14.562 11.874 12.789 -99.200 -91.000 HIS 61 0.900 -12.783 4.242 16.632 -99.200 -91.000 HIS 62 0.900 -15.973 2.406 12.267 -99.200 -91.000 HIS 63 0.900 -12.120 6.913 7.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kruA3 MET 1 HA 0.02 -0.12 0.18 -0.75 4.52 3.85 2kruA3 MET 1 HB2 0.01 -0.01 0.05 -0.04 2.15 2.15 2kruA3 MET 1 HB3 0.01 0.01 0.03 -0.04 2.03 2.04 2kruA3 MET 1 HG2 0.02 0.01 -0.15 -0.04 2.63 2.47 2kruA3 MET 1 HG3 0.02 -0.04 0.02 -0.04 2.56 2.52 2kruA3 MET 1 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.07 2kruA3 GLY 2 H 0.03 0.03 0.02 -0.55 8.43 7.96 2kruA3 GLY 2 HA2 0.04 0.00 0.32 -0.51 4.01 3.86 2kruA3 GLY 2 HA3 0.03 0.18 0.71 -0.51 4.01 4.42 2kruA3 GLU 3 H 0.06 0.24 0.23 -0.55 8.60 8.59 2kruA3 GLU 3 HA 0.14 0.15 0.67 -0.75 4.29 4.49 2kruA3 GLU 3 HB2 0.20 -0.02 0.13 -0.04 2.09 2.35 2kruA3 GLU 3 HB3 0.07 0.11 -0.13 -0.04 1.99 1.99 2kruA3 GLU 3 HG2 0.06 -0.22 -0.03 -0.04 2.34 2.11 2kruA3 GLU 3 HG3 0.12 0.12 -0.13 -0.04 2.34 2.41 2kruA3 LEU 4 H 0.32 0.07 0.14 -0.55 8.37 8.35 2kruA3 LEU 4 HA 0.08 0.21 0.79 -0.75 4.35 4.68 2kruA3 LEU 4 HB2 0.03 -0.09 -0.00 -0.04 1.64 1.53 2kruA3 LEU 4 HB3 -0.03 0.15 0.06 -0.04 1.64 1.78 2kruA3 LEU 4 HG 0.09 -0.05 -0.01 -0.04 1.64 1.63 2kruA3 LEU 4 HD13 -0.03 0.05 -0.03 -0.04 0.93 0.89 2kruA3 LEU 4 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 2kruA3 SER 5 H 0.02 0.76 0.32 -0.55 8.46 9.01 2kruA3 SER 5 HA 0.14 0.13 0.61 -0.75 4.49 4.62 2kruA3 SER 5 HB2 0.04 0.05 0.11 -0.04 3.95 4.11 2kruA3 SER 5 HB3 0.00 -0.07 0.27 -0.04 3.93 4.09 2kruA3 TRP 6 H 0.43 0.34 0.23 -0.55 7.97 8.42 2kruA3 TRP 6 HA 0.03 0.12 0.80 -0.75 4.62 4.80 2kruA3 TRP 6 HB2 0.01 0.04 0.14 -0.04 3.23 3.38 2kruA3 TRP 6 HB3 0.00 -0.02 0.00 -0.04 3.23 3.18 2kruA3 TRP 6 HD1 0.03 0.38 -0.06 -0.04 7.22 7.52 2kruA3 TRP 6 HE1 0.05 -0.05 -0.03 -0.04 10.20 10.14 2kruA3 TRP 6 HE3 -0.01 -0.10 -0.17 -0.04 7.59 7.27 2kruA3 TRP 6 HZ2 0.11 0.12 0.02 -0.04 7.44 7.66 2kruA3 TRP 6 HZ3 0.04 0.02 -0.09 -0.04 7.13 7.05 2kruA3 TRP 6 HH2 0.27 0.04 -0.02 -0.04 7.19 7.44 2kruA3 THR 7 H 0.07 0.52 0.35 -0.55 8.28 8.67 2kruA3 THR 7 HA 0.07 0.26 0.74 -0.75 4.39 4.71 2kruA3 THR 7 HB 0.02 -0.07 0.20 -0.04 4.32 4.43 2kruA3 THR 7 HG23 0.00 0.07 -0.05 -0.04 1.22 1.20 2kruA3 ALA 8 H 0.04 0.24 0.18 -0.55 8.40 8.31 2kruA3 ALA 8 HA 0.04 0.15 0.40 -0.75 4.34 4.17 2kruA3 ALA 8 HB3 0.02 0.05 0.10 -0.04 1.41 1.53 2kruA3 GLU 9 H 0.02 0.03 -0.27 -0.55 8.60 7.84 2kruA3 GLU 9 HA -0.00 0.17 0.42 -0.75 4.29 4.13 2kruA3 GLU 9 HB2 0.01 -0.17 0.14 -0.04 2.09 2.02 2kruA3 GLU 9 HB3 -0.00 0.07 0.09 -0.04 1.99 2.11 2kruA3 GLU 9 HG2 0.00 0.14 0.07 -0.04 2.34 2.51 2kruA3 GLU 9 HG3 0.01 -0.03 0.11 -0.04 2.34 2.39 2kruA3 ALA 10 H 0.05 0.09 -0.19 -0.55 8.40 7.80 2kruA3 ALA 10 HA -0.13 0.07 0.27 -0.75 4.34 3.80 2kruA3 ALA 10 HB3 0.19 0.03 -0.07 -0.04 1.41 1.52 2kruA3 GLU 11 H 0.12 0.50 -0.18 -0.55 8.60 8.50 2kruA3 GLU 11 HA 0.01 0.07 0.33 -0.75 4.29 3.94 2kruA3 GLU 11 HB2 0.04 -0.02 0.08 -0.04 2.09 2.15 2kruA3 GLU 11 HB3 -0.01 0.03 -0.05 -0.04 1.99 1.92 2kruA3 GLU 11 HG2 0.18 0.01 -0.14 -0.04 2.34 2.35 2kruA3 GLU 11 HG3 0.06 -0.00 -0.15 -0.04 2.34 2.20 2kruA3 LYS 12 H -0.01 0.43 -0.31 -0.55 8.42 7.98 2kruA3 LYS 12 HA -0.03 0.10 0.52 -0.75 4.32 4.16 2kruA3 LYS 12 HB2 -0.02 0.08 0.16 -0.04 1.87 2.05 2kruA3 LYS 12 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 2kruA3 LYS 12 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.41 2kruA3 LYS 12 HG3 -0.01 0.09 0.08 -0.04 1.46 1.59 2kruA3 LYS 12 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 2kruA3 LYS 12 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 2kruA3 LYS 12 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2kruA3 LYS 12 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2kruA3 MET 13 H -0.09 0.40 -0.09 -0.55 8.47 8.15 2kruA3 MET 13 HA -0.07 0.08 0.47 -0.75 4.52 4.25 2kruA3 MET 13 HB2 -0.39 -0.01 0.15 -0.04 2.15 1.86 2kruA3 MET 13 HB3 -0.26 0.00 0.02 -0.04 2.03 1.75 2kruA3 MET 13 HG2 -0.04 0.00 0.04 -0.04 2.63 2.59 2kruA3 MET 13 HG3 -0.07 0.16 0.12 -0.04 2.56 2.73 2kruA3 MET 13 HE3 0.14 0.03 -0.02 -0.04 2.10 2.21 2kruA3 LEU 14 H -0.22 0.66 -0.12 -0.55 8.37 8.14 2kruA3 LEU 14 HA -0.08 0.07 0.54 -0.75 4.35 4.13 2kruA3 LEU 14 HB2 -0.15 -0.04 0.06 -0.04 1.64 1.47 2kruA3 LEU 14 HB3 -0.11 0.07 0.04 -0.04 1.64 1.60 2kruA3 LEU 14 HG -0.05 0.02 -0.01 -0.04 1.64 1.56 2kruA3 LEU 14 HD13 0.24 -0.01 0.02 -0.04 0.93 1.13 2kruA3 LEU 14 HD23 -0.32 -0.01 -0.04 -0.04 0.89 0.49 2kruA3 GLY 15 H -0.07 0.12 -0.67 -0.55 8.43 7.27 2kruA3 GLY 15 HA2 -0.02 0.04 0.42 -0.51 4.01 3.94 2kruA3 GLY 15 HA3 -0.02 0.04 0.32 -0.51 4.01 3.84 2kruA3 LYS 16 H -0.01 0.24 -0.58 -0.55 8.42 7.51 2kruA3 LYS 16 HA 0.02 0.03 0.45 -0.75 4.32 4.06 2kruA3 LYS 16 HB2 0.03 0.12 0.03 -0.04 1.87 2.01 2kruA3 LYS 16 HB3 0.03 -0.07 0.07 -0.04 1.79 1.77 2kruA3 LYS 16 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 2kruA3 LYS 16 HG3 -0.01 0.16 0.12 -0.04 1.46 1.68 2kruA3 LYS 16 HD2 0.01 -0.07 0.03 -0.04 1.69 1.61 2kruA3 LYS 16 HD3 0.02 0.06 0.08 -0.04 1.68 1.81 2kruA3 LYS 16 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 2kruA3 LYS 16 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 2kruA3 VAL 17 H 0.03 0.31 -0.59 -0.55 8.24 7.43 2kruA3 VAL 17 HA 0.05 0.11 0.66 -0.75 4.13 4.19 2kruA3 VAL 17 HB 0.05 0.17 0.14 -0.04 2.12 2.44 2kruA3 VAL 17 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.83 2kruA3 VAL 17 HG23 0.11 -0.02 -0.02 -0.04 0.95 0.98 2kruA3 PRO 18 HA 0.09 0.09 0.40 -0.51 4.44 4.52 2kruA3 PRO 18 HB2 0.12 -0.15 0.11 -0.04 2.28 2.32 2kruA3 PRO 18 HB3 0.18 0.04 0.13 -0.04 2.02 2.33 2kruA3 PRO 18 HG2 0.05 0.03 0.11 -0.04 2.03 2.18 2kruA3 PRO 18 HG3 0.07 0.11 0.12 -0.04 2.03 2.29 2kruA3 PRO 18 HD2 0.05 0.03 0.21 -0.04 3.68 3.93 2kruA3 PRO 18 HD3 0.05 0.38 0.31 -0.04 3.65 4.35 2kruA3 PHE 19 H 0.17 0.21 0.21 -0.55 8.34 8.37 2kruA3 PHE 19 HA -0.09 0.11 0.29 -0.75 4.62 4.18 2kruA3 PHE 19 HB2 -0.18 0.03 0.09 -0.04 3.15 3.04 2kruA3 PHE 19 HB3 -0.16 0.09 0.16 -0.04 3.06 3.10 2kruA3 PHE 19 HD2 -0.27 0.03 -0.02 -0.04 7.28 6.97 2kruA3 PHE 19 HE2 -0.35 0.03 -0.00 -0.04 7.38 7.02 2kruA3 PHE 19 HZ -0.44 0.02 0.00 -0.04 7.32 6.87 2kruA3 PHE 20 H -0.96 0.05 -0.42 -0.55 8.34 6.45 2kruA3 PHE 20 HA -0.26 0.09 0.41 -0.75 4.62 4.10 2kruA3 PHE 20 HB2 -0.25 -0.03 0.06 -0.04 3.15 2.89 2kruA3 PHE 20 HB3 -0.20 0.06 0.02 -0.04 3.06 2.89 2kruA3 PHE 20 HD2 -0.32 -0.01 0.02 -0.04 7.28 6.93 2kruA3 PHE 20 HE2 -0.15 0.03 0.02 -0.04 7.38 7.23 2kruA3 PHE 20 HZ -0.03 0.03 0.01 -0.04 7.32 7.29 2kruA3 VAL 21 H 0.06 0.29 -0.09 -0.55 8.24 7.94 2kruA3 VAL 21 HA 0.03 0.15 0.70 -0.75 4.13 4.27 2kruA3 VAL 21 HB 0.03 -0.01 0.09 -0.04 2.12 2.19 2kruA3 VAL 21 HG13 0.01 0.00 -0.05 -0.04 0.97 0.89 2kruA3 VAL 21 HG23 0.04 0.02 -0.06 -0.04 0.95 0.91 2kruA3 ARG 22 H 0.01 0.46 -0.19 -0.55 8.46 8.19 2kruA3 ARG 22 HA 0.03 0.03 0.35 -0.75 4.34 3.99 2kruA3 ARG 22 HB2 0.02 0.28 -0.28 -0.04 1.90 1.89 2kruA3 ARG 22 HB3 0.01 -0.01 0.00 -0.04 1.80 1.76 2kruA3 ARG 22 HG2 -0.08 -0.15 -0.12 -0.04 1.67 1.27 2kruA3 ARG 22 HG3 -0.03 0.18 -0.02 -0.04 1.67 1.76 2kruA3 ARG 22 HD2 -0.05 -0.03 -0.09 -0.04 3.22 3.01 2kruA3 ARG 22 HD3 -0.14 -0.07 -0.11 -0.04 3.22 2.87 2kruA3 LYS 23 H 0.00 0.36 -0.40 -0.55 8.42 7.83 2kruA3 LYS 23 HA -0.05 0.04 0.34 -0.75 4.32 3.89 2kruA3 LYS 23 HB2 0.01 0.12 0.10 -0.04 1.87 2.06 2kruA3 LYS 23 HB3 0.01 0.04 0.04 -0.04 1.79 1.84 2kruA3 LYS 23 HG2 0.01 0.02 -0.00 -0.04 1.46 1.44 2kruA3 LYS 23 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.34 2kruA3 LYS 23 HD2 -0.05 -0.05 0.03 -0.04 1.69 1.58 2kruA3 LYS 23 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 2kruA3 LYS 23 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2kruA3 LYS 23 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.91 2kruA3 LYS 24 H 0.02 0.19 -0.30 -0.55 8.42 7.77 2kruA3 LYS 24 HA 0.03 0.07 0.38 -0.75 4.32 4.04 2kruA3 LYS 24 HB2 0.03 -0.00 0.13 -0.04 1.87 1.99 2kruA3 LYS 24 HB3 0.03 0.09 0.09 -0.04 1.79 1.96 2kruA3 LYS 24 HG2 0.04 -0.00 -0.04 -0.04 1.46 1.41 2kruA3 LYS 24 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 2kruA3 LYS 24 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2kruA3 LYS 24 HD3 0.02 0.01 -0.02 -0.04 1.68 1.65 2kruA3 LYS 24 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 2kruA3 LYS 24 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 2kruA3 VAL 25 H 0.04 0.52 -0.11 -0.55 8.24 8.14 2kruA3 VAL 25 HA 0.08 0.06 0.42 -0.75 4.13 3.94 2kruA3 VAL 25 HB 0.10 0.06 0.12 -0.04 2.12 2.36 2kruA3 VAL 25 HG13 0.18 -0.01 -0.09 -0.04 0.97 1.01 2kruA3 VAL 25 HG23 0.07 0.07 -0.01 -0.04 0.95 1.04 2kruA3 ARG 26 H 0.02 0.73 -0.10 -0.55 8.46 8.56 2kruA3 ARG 26 HA 0.13 -0.04 0.36 -0.75 4.34 4.04 2kruA3 ARG 26 HB2 -0.24 0.18 0.12 -0.04 1.90 1.92 2kruA3 ARG 26 HB3 -0.16 0.08 0.11 -0.04 1.80 1.79 2kruA3 ARG 26 HG2 -0.67 -0.07 -0.08 -0.04 1.67 0.81 2kruA3 ARG 26 HG3 -1.62 -0.05 0.00 -0.04 1.67 -0.04 2kruA3 ARG 26 HD2 -0.44 0.04 -0.05 -0.04 3.22 2.73 2kruA3 ARG 26 HD3 -0.45 0.02 -0.04 -0.04 3.22 2.71 2kruA3 LYS 27 H 0.04 0.51 -0.21 -0.55 8.42 8.20 2kruA3 LYS 27 HA 0.12 -0.01 0.36 -0.75 4.32 4.03 2kruA3 LYS 27 HB2 0.04 0.07 0.15 -0.04 1.87 2.09 2kruA3 LYS 27 HB3 0.06 0.18 0.13 -0.04 1.79 2.12 2kruA3 LYS 27 HG2 0.07 -0.02 -0.15 -0.04 1.46 1.32 2kruA3 LYS 27 HG3 0.06 -0.01 0.05 -0.04 1.46 1.52 2kruA3 LYS 27 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 2kruA3 LYS 27 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 2kruA3 LYS 27 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 2kruA3 LYS 27 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 2kruA3 ASN 28 H 0.12 0.36 -0.47 -0.55 8.53 8.00 2kruA3 ASN 28 HA 0.11 0.04 0.39 -0.75 4.76 4.54 2kruA3 ASN 28 HB2 0.09 0.14 0.19 -0.04 2.88 3.26 2kruA3 ASN 28 HB3 0.10 0.02 0.04 -0.04 2.79 2.90 2kruA3 ASN 28 HD21 0.06 0.05 0.01 -0.04 7.03 7.11 2kruA3 ASN 28 HD22 0.05 -0.01 0.00 -0.04 7.74 7.75 2kruA3 THR 29 H 0.27 0.50 -0.11 -0.55 8.28 8.39 2kruA3 THR 29 HA 0.19 0.04 0.49 -0.75 4.39 4.36 2kruA3 THR 29 HB 0.45 -0.04 -0.06 -0.04 4.32 4.62 2kruA3 THR 29 HG23 0.08 -0.02 -0.00 -0.04 1.22 1.23 2kruA3 ASP 30 H 0.42 0.68 -0.04 -0.55 8.40 8.91 2kruA3 ASP 30 HA 0.22 -0.05 0.44 -0.75 4.63 4.48 2kruA3 ASP 30 HB2 0.23 0.21 0.17 -0.04 2.71 3.28 2kruA3 ASP 30 HB3 0.19 -0.00 0.01 -0.04 2.70 2.87 2kruA3 ASN 31 H 0.16 0.44 -0.39 -0.55 8.53 8.19 2kruA3 ASN 31 HA 0.06 0.06 0.51 -0.75 4.76 4.64 2kruA3 ASN 31 HB2 0.11 0.16 0.13 -0.04 2.88 3.24 2kruA3 ASN 31 HB3 0.07 -0.03 0.02 -0.04 2.79 2.81 2kruA3 ASN 31 HD21 0.05 -0.02 -0.02 -0.04 7.03 7.00 2kruA3 ASN 31 HD22 0.05 -0.01 -0.00 -0.04 7.74 7.74 2kruA3 TYR 32 H 0.20 0.25 -0.29 -0.55 8.29 7.90 2kruA3 TYR 32 HA 0.00 0.08 0.48 -0.75 4.56 4.37 2kruA3 TYR 32 HB2 0.02 0.07 0.12 -0.04 3.06 3.23 2kruA3 TYR 32 HB3 -0.01 0.07 0.29 -0.04 2.98 3.29 2kruA3 TYR 32 HD2 -0.07 0.02 -0.03 -0.04 7.15 7.03 2kruA3 TYR 32 HE2 -0.42 -0.01 -0.06 -0.04 6.85 6.32 2kruA3 ALA 33 H 0.05 0.65 0.01 -0.55 8.40 8.57 2kruA3 ALA 33 HA -0.44 0.00 0.40 -0.75 4.34 3.55 2kruA3 ALA 33 HB3 -0.09 0.05 0.07 -0.04 1.41 1.39 2kruA3 ARG 34 H -0.05 0.31 -0.50 -0.55 8.46 7.67 2kruA3 ARG 34 HA -0.05 -0.01 0.37 -0.75 4.34 3.89 2kruA3 ARG 34 HB2 0.01 0.34 0.20 -0.04 1.90 2.41 2kruA3 ARG 34 HB3 -0.00 0.10 0.02 -0.04 1.80 1.88 2kruA3 ARG 34 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.59 2kruA3 ARG 34 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 2kruA3 ARG 34 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2kruA3 ARG 34 HD3 0.02 0.01 -0.05 -0.04 3.22 3.15 2kruA3 GLU 35 H -0.14 0.33 -0.52 -0.55 8.60 7.73 2kruA3 GLU 35 HA -0.06 0.03 0.43 -0.75 4.29 3.93 2kruA3 GLU 35 HB2 -0.03 0.08 0.17 -0.04 2.09 2.27 2kruA3 GLU 35 HB3 -0.22 0.16 0.22 -0.04 1.99 2.12 2kruA3 GLU 35 HG2 -0.07 -0.02 -0.15 -0.04 2.34 2.06 2kruA3 GLU 35 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.31 2kruA3 ILE 36 H -0.32 0.28 -0.11 -0.55 8.25 7.55 2kruA3 ILE 36 HA -0.15 0.14 0.62 -0.75 4.18 4.04 2kruA3 ILE 36 HB -0.19 -0.04 0.05 -0.04 1.89 1.67 2kruA3 ILE 36 HG12 -0.62 0.16 0.12 -0.04 1.49 1.11 2kruA3 ILE 36 HG13 -0.27 -0.01 -0.14 -0.04 1.21 0.75 2kruA3 ILE 36 HG23 -0.36 -0.00 -0.04 -0.04 0.93 0.50 2kruA3 ILE 36 HD13 -0.39 -0.03 -0.06 -0.04 0.88 0.36 2kruA3 GLY 37 H -0.15 0.31 -0.25 -0.55 8.43 7.80 2kruA3 GLY 37 HA2 -0.07 0.04 0.21 -0.51 4.01 3.68 2kruA3 GLY 37 HA3 -0.07 0.10 0.54 -0.51 4.01 4.07 2kruA3 GLU 38 H -0.13 0.70 0.12 -0.55 8.60 8.74 2kruA3 GLU 38 HA -0.07 0.23 0.97 -0.75 4.29 4.67 2kruA3 GLU 38 HB2 -0.12 -0.07 0.14 -0.04 2.09 2.00 2kruA3 GLU 38 HB3 -0.08 -0.02 0.08 -0.04 1.99 1.92 2kruA3 GLU 38 HG2 -0.08 0.11 -0.15 -0.04 2.34 2.19 2kruA3 GLU 38 HG3 -0.14 0.02 -0.30 -0.04 2.34 1.89 2kruA3 PRO 39 HA -0.03 0.11 0.37 -0.51 4.44 4.38 2kruA3 PRO 39 HB2 -0.02 -0.01 -0.02 -0.04 2.28 2.18 2kruA3 PRO 39 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 2kruA3 PRO 39 HG2 -0.02 0.03 0.05 -0.04 2.03 2.05 2kruA3 PRO 39 HG3 -0.03 0.10 -0.01 -0.04 2.03 2.05 2kruA3 PRO 39 HD2 -0.04 0.03 0.20 -0.04 3.68 3.82 2kruA3 PRO 39 HD3 -0.04 0.40 0.16 -0.04 3.65 4.12 2kruA3 VAL 40 H -0.06 0.15 -0.26 -0.55 8.24 7.51 2kruA3 VAL 40 HA -0.07 0.24 1.00 -0.75 4.13 4.54 2kruA3 VAL 40 HB -0.05 -0.03 0.08 -0.04 2.12 2.08 2kruA3 VAL 40 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 2kruA3 VAL 40 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 2kruA3 VAL 41 H -0.22 0.85 0.14 -0.55 8.24 8.46 2kruA3 VAL 41 HA -0.25 0.12 0.88 -0.75 4.13 4.13 2kruA3 VAL 41 HB -1.23 -0.07 0.07 -0.04 2.12 0.85 2kruA3 VAL 41 HG13 -0.99 -0.00 -0.14 -0.04 0.97 -0.21 2kruA3 VAL 41 HG23 -0.62 0.03 -0.25 -0.04 0.95 0.07 2kruA3 THR 42 H -0.10 0.21 0.13 -0.55 8.28 7.97 2kruA3 THR 42 HA -0.04 0.13 0.89 -0.75 4.39 4.61 2kruA3 THR 42 HB -0.01 -0.12 0.25 -0.04 4.32 4.40 2kruA3 THR 42 HG23 -0.03 0.06 -0.06 -0.04 1.22 1.16 2kruA3 ALA 43 H 0.00 0.19 0.17 -0.55 8.40 8.21 2kruA3 ALA 43 HA 0.05 0.16 0.42 -0.75 4.34 4.21 2kruA3 ALA 43 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 2kruA3 ASP 44 H 0.01 0.05 -0.11 -0.55 8.40 7.80 2kruA3 ASP 44 HA 0.02 0.16 0.45 -0.75 4.63 4.51 2kruA3 ASP 44 HB2 0.01 0.05 0.09 -0.04 2.71 2.82 2kruA3 ASP 44 HB3 0.00 -0.05 0.07 -0.04 2.70 2.68 2kruA3 VAL 45 H 0.00 -0.06 -0.25 -0.55 8.24 7.38 2kruA3 VAL 45 HA 0.06 0.14 0.41 -0.75 4.13 3.99 2kruA3 VAL 45 HB -0.09 -0.03 0.19 -0.04 2.12 2.14 2kruA3 VAL 45 HG13 0.01 0.05 -0.06 -0.04 0.97 0.93 2kruA3 VAL 45 HG23 -0.05 0.13 0.18 -0.04 0.95 1.16 2kruA3 PHE 46 H 0.10 0.48 -0.21 -0.55 8.34 8.15 2kruA3 PHE 46 HA -0.10 0.07 0.40 -0.75 4.62 4.24 2kruA3 PHE 46 HB2 -0.05 -0.00 0.06 -0.04 3.15 3.12 2kruA3 PHE 46 HB3 -0.01 0.07 0.08 -0.04 3.06 3.17 2kruA3 PHE 46 HD2 0.09 -0.01 -0.11 -0.04 7.28 7.22 2kruA3 PHE 46 HE2 0.17 0.03 -0.09 -0.04 7.38 7.45 2kruA3 PHE 46 HZ 0.09 0.05 -0.09 -0.04 7.32 7.34 2kruA3 ARG 47 H 0.11 0.46 -0.26 -0.55 8.46 8.21 2kruA3 ARG 47 HA -0.01 0.03 0.44 -0.75 4.34 4.05 2kruA3 ARG 47 HB2 0.04 0.02 0.14 -0.04 1.90 2.07 2kruA3 ARG 47 HB3 0.02 0.13 0.25 -0.04 1.80 2.15 2kruA3 ARG 47 HG2 -0.01 0.01 -0.24 -0.04 1.67 1.39 2kruA3 ARG 47 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.59 2kruA3 ARG 47 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2kruA3 ARG 47 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.11 2kruA3 LYS 48 H -0.02 0.62 -0.08 -0.55 8.42 8.39 2kruA3 LYS 48 HA -0.02 0.01 0.41 -0.75 4.32 3.97 2kruA3 LYS 48 HB2 0.10 0.07 0.12 -0.04 1.87 2.11 2kruA3 LYS 48 HB3 0.10 -0.00 0.04 -0.04 1.79 1.89 2kruA3 LYS 48 HG2 0.03 -0.03 0.03 -0.04 1.46 1.44 2kruA3 LYS 48 HG3 0.02 0.23 0.10 -0.04 1.46 1.77 2kruA3 LYS 48 HD2 0.04 0.03 -0.02 -0.04 1.69 1.70 2kruA3 LYS 48 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.55 2kruA3 LYS 48 HE2 0.04 -0.09 -0.36 -0.04 2.99 2.54 2kruA3 LYS 48 HE3 0.12 0.06 -0.01 -0.04 2.99 3.12 2kruA3 ALA 49 H -0.33 0.48 -0.32 -0.55 8.40 7.68 2kruA3 ALA 49 HA -1.79 0.03 0.41 -0.75 4.34 2.24 2kruA3 ALA 49 HB3 -0.58 0.04 0.10 -0.04 1.41 0.93 2kruA3 LYS 50 H -0.38 0.56 -0.15 -0.55 8.42 7.89 2kruA3 LYS 50 HA -0.23 0.05 0.27 -0.75 4.32 3.65 2kruA3 LYS 50 HB2 -0.15 0.15 0.18 -0.04 1.87 2.01 2kruA3 LYS 50 HB3 -0.11 -0.05 -0.01 -0.04 1.79 1.58 2kruA3 LYS 50 HG2 -0.32 -0.02 0.01 -0.04 1.46 1.09 2kruA3 LYS 50 HG3 -0.67 0.22 0.09 -0.04 1.46 1.06 2kruA3 LYS 50 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.55 2kruA3 LYS 50 HD3 -0.05 -0.03 -0.02 -0.04 1.68 1.53 2kruA3 LYS 50 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.90 2kruA3 LYS 50 HE3 0.00 0.03 -0.02 -0.04 2.99 2.96 2kruA3 GLU 51 H -0.10 0.38 -0.27 -0.55 8.60 8.06 2kruA3 GLU 51 HA -0.05 -0.05 0.42 -0.75 4.29 3.85 2kruA3 GLU 51 HB2 0.08 -0.03 0.12 -0.04 2.09 2.22 2kruA3 GLU 51 HB3 -0.00 0.14 0.13 -0.04 1.99 2.21 2kruA3 GLU 51 HG2 -0.05 0.06 -0.14 -0.04 2.34 2.17 2kruA3 GLU 51 HG3 -0.10 -0.03 0.05 -0.04 2.34 2.21 2kruA3 HIS 52 H -0.06 0.42 -0.19 -0.55 8.41 8.04 2kruA3 HIS 52 HA -0.02 -0.00 0.29 -0.75 4.63 4.15 2kruA3 HIS 52 HB2 0.04 0.02 0.12 -0.04 3.26 3.41 2kruA3 HIS 52 HB3 -0.17 0.04 0.11 -0.04 3.20 3.13 2kruA3 HIS 52 HD2 0.24 0.01 -0.11 -0.04 6.97 7.07 2kruA3 HIS 52 HE1 0.05 -0.02 -0.00 -0.04 7.75 7.73 2kruA3 LEU 53 H -0.08 0.56 -0.20 -0.55 8.37 8.10 2kruA3 LEU 53 HA -0.01 0.06 0.63 -0.75 4.35 4.27 2kruA3 LEU 53 HB2 -0.08 0.03 0.03 -0.04 1.64 1.58 2kruA3 LEU 53 HB3 -0.01 -0.06 -0.00 -0.04 1.64 1.52 2kruA3 LEU 53 HG -0.14 0.17 0.01 -0.04 1.64 1.64 2kruA3 LEU 53 HD13 -0.07 -0.04 -0.15 -0.04 0.93 0.63 2kruA3 LEU 53 HD23 0.11 -0.00 -0.06 -0.04 0.89 0.89 2kruA3 GLY 54 H -0.07 0.48 -0.17 -0.55 8.43 8.13 2kruA3 GLY 54 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.81 2kruA3 GLY 54 HA3 0.06 0.01 0.48 -0.51 4.01 4.05 2kruA3 GLY 55 H -0.20 0.17 0.17 -0.55 8.43 8.02 2kruA3 GLY 55 HA2 -0.03 0.06 0.26 -0.51 4.01 3.79 2kruA3 GLY 55 HA3 -0.07 -0.07 0.30 -0.51 4.01 3.67 2kruA3 LEU 56 H 0.03 0.06 0.13 -0.55 8.37 8.03 2kruA3 LEU 56 HA 0.08 0.13 0.43 -0.75 4.35 4.24 2kruA3 LEU 56 HB2 0.03 -0.00 0.12 -0.04 1.64 1.75 2kruA3 LEU 56 HB3 0.04 -0.05 0.09 -0.04 1.64 1.68 2kruA3 LEU 56 HG 0.04 0.03 0.07 -0.04 1.64 1.74 2kruA3 LEU 56 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2kruA3 LEU 56 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.68 2kruA3 GLU 57 H 0.02 -0.02 -0.12 -0.55 8.60 7.93 2kruA3 GLU 57 HA 0.09 0.16 0.80 -0.75 4.29 4.58 2kruA3 GLU 57 HB2 0.02 0.03 0.01 -0.04 2.09 2.10 2kruA3 GLU 57 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.88 2kruA3 GLU 57 HG2 -0.03 0.06 -0.05 -0.04 2.34 2.28 2kruA3 GLU 57 HG3 -0.01 0.05 -0.10 -0.04 2.34 2.23 2kruA3 HIS 58 H 0.20 0.21 0.20 -0.55 8.41 8.47 2kruA3 HIS 58 HA 0.06 0.23 0.73 -0.75 4.63 4.90 2kruA3 HIS 58 HB2 0.05 -0.01 0.04 -0.04 3.26 3.30 2kruA3 HIS 58 HB3 0.05 -0.03 0.04 -0.04 3.20 3.22 2kruA3 HIS 58 HD2 0.02 0.03 -0.50 -0.04 6.97 6.48 2kruA3 HIS 58 HE1 -0.00 0.03 -0.00 -0.04 7.75 7.72 2kruA3 HIS 59 H 0.17 0.21 0.02 -0.55 8.41 8.27 2kruA3 HIS 59 HA 0.04 0.03 0.33 -0.75 4.63 4.28 2kruA3 HIS 59 HB2 0.06 -0.03 -0.11 -0.04 3.26 3.15 2kruA3 HIS 59 HB3 0.08 0.20 0.29 -0.04 3.20 3.73 2kruA3 HIS 59 HD2 0.01 -0.00 0.05 -0.04 6.97 6.99 2kruA3 HIS 59 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 2kruA3 HIS 60 H 0.20 0.47 -1.01 -0.55 8.41 7.53 2kruA3 HIS 60 HA -0.07 0.05 0.57 -0.75 4.63 4.43 2kruA3 HIS 60 HB2 0.03 0.03 0.04 -0.04 3.26 3.32 2kruA3 HIS 60 HB3 0.01 -0.08 -0.04 -0.04 3.20 3.05 2kruA3 HIS 60 HD2 -0.05 -0.04 -0.49 -0.04 6.97 6.35 2kruA3 HIS 60 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 2kruA3 HIS 61 H -0.18 0.17 0.16 -0.55 8.41 8.02 2kruA3 HIS 61 HA -0.08 0.07 0.54 -0.75 4.63 4.39 2kruA3 HIS 61 HB2 -0.11 0.06 -0.01 -0.04 3.26 3.16 2kruA3 HIS 61 HB3 -0.11 -0.01 0.12 -0.04 3.20 3.16 2kruA3 HIS 61 HD2 -0.08 -0.00 0.00 -0.04 6.97 6.85 2kruA3 HIS 61 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.69 2kruA3 HIS 62 H -0.22 0.13 0.07 -0.55 8.41 7.84 2kruA3 HIS 62 HA -0.32 -0.05 0.36 -0.75 4.63 3.87 2kruA3 HIS 62 HB2 -0.66 -0.04 -0.43 -0.04 3.26 2.09 2kruA3 HIS 62 HB3 -0.23 0.09 0.10 -0.04 3.20 3.12 2kruA3 HIS 62 HD2 -0.05 0.07 -0.02 -0.04 6.97 6.92 2kruA3 HIS 62 HE1 -0.06 -0.00 -0.02 -0.04 7.75 7.63 2kruA3 HIS 63 H 0.01 0.12 0.02 -0.55 8.41 8.02 2kruA3 HIS 63 HA 0.12 0.23 0.54 -0.75 4.63 4.76 2kruA3 HIS 63 HB2 0.06 -0.01 0.08 -0.04 3.26 3.35 2kruA3 HIS 63 HB3 0.05 0.03 0.05 -0.04 3.20 3.28 2kruA3 HIS 63 HD2 0.01 0.05 -0.07 -0.04 6.97 6.92 2kruA3 HIS 63 HE1 -0.03 0.01 0.00 -0.04 7.75 7.68