============================================================================= 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 1.946 -3.844 -3.162 -99.200 -91.000 TRP6 6 1.020 1.350 -1.669 -2.482 -99.200 -91.000 PHE 19 1.000 10.435 4.708 -7.716 -99.200 -91.000 PHE 20 1.000 12.759 11.853 -5.514 -99.200 -91.000 TYR 32 0.840 -2.643 -1.646 7.629 -99.200 -91.000 PHE 46 1.000 -1.743 3.082 -0.910 -99.200 -91.000 HIS 52 0.900 -3.871 1.658 11.923 -99.200 -91.000 HIS 58 0.900 -0.712 19.704 7.252 -99.200 -91.000 HIS 59 0.900 -6.865 21.605 4.361 -99.200 -91.000 HIS 60 0.900 -8.321 11.618 6.862 -99.200 -91.000 HIS 61 0.900 -7.158 15.696 0.123 -99.200 -91.000 HIS 62 0.900 -16.076 11.575 -0.145 -99.200 -91.000 HIS 63 0.900 -11.649 13.623 -4.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kruA16 MET 1 HA 0.01 -0.02 0.20 -0.75 4.52 3.96 2kruA16 MET 1 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 2kruA16 MET 1 HB3 0.02 -0.15 0.08 -0.04 2.03 1.94 2kruA16 MET 1 HG2 0.02 -0.02 -0.23 -0.04 2.63 2.37 2kruA16 MET 1 HG3 0.01 0.01 -0.03 -0.04 2.56 2.51 2kruA16 MET 1 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 2kruA16 GLY 2 H 0.03 0.11 -0.01 -0.55 8.43 8.01 2kruA16 GLY 2 HA2 0.04 0.17 0.48 -0.51 4.01 4.19 2kruA16 GLY 2 HA3 0.04 -0.07 0.34 -0.51 4.01 3.82 2kruA16 GLU 3 H 0.05 0.12 0.08 -0.55 8.60 8.31 2kruA16 GLU 3 HA 0.07 -0.01 0.41 -0.75 4.29 4.00 2kruA16 GLU 3 HB2 0.04 0.12 -0.10 -0.04 2.09 2.11 2kruA16 GLU 3 HB3 0.05 0.15 0.14 -0.04 1.99 2.29 2kruA16 GLU 3 HG2 0.03 -0.07 -0.05 -0.04 2.34 2.21 2kruA16 GLU 3 HG3 0.03 0.01 -0.01 -0.04 2.34 2.33 2kruA16 LEU 4 H 0.06 0.39 0.45 -0.55 8.37 8.72 2kruA16 LEU 4 HA 0.04 0.05 0.40 -0.75 4.35 4.09 2kruA16 LEU 4 HB2 0.19 0.11 0.07 -0.04 1.64 1.98 2kruA16 LEU 4 HB3 0.04 0.00 0.24 -0.04 1.64 1.89 2kruA16 LEU 4 HG 0.08 -0.06 -0.44 -0.04 1.64 1.19 2kruA16 LEU 4 HD13 0.10 0.00 -0.04 -0.04 0.93 0.95 2kruA16 LEU 4 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 2kruA16 SER 5 H 0.02 0.54 0.35 -0.55 8.46 8.82 2kruA16 SER 5 HA 0.14 0.15 0.71 -0.75 4.49 4.74 2kruA16 SER 5 HB2 0.04 0.08 -0.16 -0.04 3.95 3.87 2kruA16 SER 5 HB3 0.01 -0.11 0.05 -0.04 3.93 3.84 2kruA16 TRP 6 H 0.31 0.24 0.11 -0.55 7.97 8.08 2kruA16 TRP 6 HA 0.02 0.14 1.05 -0.75 4.62 5.09 2kruA16 TRP 6 HB2 0.01 0.03 0.11 -0.04 3.23 3.34 2kruA16 TRP 6 HB3 0.00 0.02 -0.02 -0.04 3.23 3.19 2kruA16 TRP 6 HD1 0.03 0.07 -0.18 -0.04 7.22 7.10 2kruA16 TRP 6 HE1 0.05 0.05 -0.09 -0.04 10.20 10.17 2kruA16 TRP 6 HE3 -0.03 -0.04 -0.10 -0.04 7.59 7.38 2kruA16 TRP 6 HZ2 0.11 0.12 0.02 -0.04 7.44 7.65 2kruA16 TRP 6 HZ3 -0.09 0.01 -0.16 -0.04 7.13 6.85 2kruA16 TRP 6 HH2 0.39 0.03 -0.05 -0.04 7.19 7.52 2kruA16 THR 7 H 0.01 0.52 0.28 -0.55 8.28 8.54 2kruA16 THR 7 HA 0.06 0.20 0.64 -0.75 4.39 4.54 2kruA16 THR 7 HB 0.01 -0.13 0.17 -0.04 4.32 4.33 2kruA16 THR 7 HG23 -0.02 0.05 -0.08 -0.04 1.22 1.13 2kruA16 ALA 8 H 0.04 0.23 0.19 -0.55 8.40 8.31 2kruA16 ALA 8 HA 0.05 0.16 0.49 -0.75 4.34 4.28 2kruA16 ALA 8 HB3 0.02 0.05 0.11 -0.04 1.41 1.54 2kruA16 GLU 9 H 0.01 0.07 -0.10 -0.55 8.60 8.04 2kruA16 GLU 9 HA -0.01 0.17 0.41 -0.75 4.29 4.11 2kruA16 GLU 9 HB2 -0.00 -0.16 0.12 -0.04 2.09 2.01 2kruA16 GLU 9 HB3 -0.00 0.05 0.04 -0.04 1.99 2.04 2kruA16 GLU 9 HG2 0.00 -0.03 0.09 -0.04 2.34 2.37 2kruA16 GLU 9 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 2kruA16 ALA 10 H 0.00 0.06 -0.35 -0.55 8.40 7.57 2kruA16 ALA 10 HA -0.26 0.07 0.39 -0.75 4.34 3.78 2kruA16 ALA 10 HB3 0.00 0.04 -0.08 -0.04 1.41 1.33 2kruA16 GLU 11 H 0.09 0.44 -0.21 -0.55 8.60 8.38 2kruA16 GLU 11 HA -0.01 0.03 0.34 -0.75 4.29 3.91 2kruA16 GLU 11 HB2 0.04 0.03 0.17 -0.04 2.09 2.29 2kruA16 GLU 11 HB3 -0.00 0.01 -0.01 -0.04 1.99 1.95 2kruA16 GLU 11 HG2 0.21 0.05 -0.07 -0.04 2.34 2.49 2kruA16 GLU 11 HG3 0.05 0.00 -0.07 -0.04 2.34 2.28 2kruA16 LYS 12 H -0.04 0.43 -0.36 -0.55 8.42 7.90 2kruA16 LYS 12 HA -0.02 0.07 0.43 -0.75 4.32 4.04 2kruA16 LYS 12 HB2 -0.03 0.12 0.15 -0.04 1.87 2.07 2kruA16 LYS 12 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.74 2kruA16 LYS 12 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 2kruA16 LYS 12 HG3 -0.01 0.32 0.05 -0.04 1.46 1.77 2kruA16 LYS 12 HD2 -0.01 -0.08 -0.02 -0.04 1.69 1.54 2kruA16 LYS 12 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.64 2kruA16 LYS 12 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 2kruA16 LYS 12 HE3 0.00 -0.10 -0.20 -0.04 2.99 2.64 2kruA16 MET 13 H -0.15 0.29 -0.20 -0.55 8.47 7.86 2kruA16 MET 13 HA -0.00 0.13 0.55 -0.75 4.52 4.44 2kruA16 MET 13 HB2 -0.41 0.04 0.13 -0.04 2.15 1.87 2kruA16 MET 13 HB3 0.12 0.00 0.00 -0.04 2.03 2.11 2kruA16 MET 13 HG2 0.05 0.03 0.00 -0.04 2.63 2.67 2kruA16 MET 13 HG3 -0.02 0.04 0.04 -0.04 2.56 2.57 2kruA16 MET 13 HE3 0.07 0.02 0.00 -0.04 2.10 2.16 2kruA16 LEU 14 H -0.30 0.54 -0.07 -0.55 8.37 7.99 2kruA16 LEU 14 HA 0.14 0.08 0.52 -0.75 4.35 4.33 2kruA16 LEU 14 HB2 -0.15 -0.00 0.03 -0.04 1.64 1.48 2kruA16 LEU 14 HB3 -0.10 0.01 0.05 -0.04 1.64 1.57 2kruA16 LEU 14 HG -0.03 0.01 -0.10 -0.04 1.64 1.48 2kruA16 LEU 14 HD13 0.28 0.03 0.04 -0.04 0.93 1.24 2kruA16 LEU 14 HD23 -0.36 -0.01 -0.07 -0.04 0.89 0.41 2kruA16 GLY 15 H -0.04 0.44 -0.33 -0.55 8.43 7.95 2kruA16 GLY 15 HA2 0.02 0.04 0.46 -0.51 4.01 4.02 2kruA16 GLY 15 HA3 -0.01 0.05 0.31 -0.51 4.01 3.86 2kruA16 LYS 16 H 0.03 0.19 -0.85 -0.55 8.42 7.23 2kruA16 LYS 16 HA 0.04 0.06 0.52 -0.75 4.32 4.18 2kruA16 LYS 16 HB2 0.04 0.04 0.12 -0.04 1.87 2.03 2kruA16 LYS 16 HB3 0.08 0.09 0.01 -0.04 1.79 1.92 2kruA16 LYS 16 HG2 0.06 -0.03 0.12 -0.04 1.46 1.57 2kruA16 LYS 16 HG3 0.04 -0.03 0.07 -0.04 1.46 1.50 2kruA16 LYS 16 HD2 0.08 -0.01 0.02 -0.04 1.69 1.74 2kruA16 LYS 16 HD3 0.06 -0.03 0.03 -0.04 1.68 1.69 2kruA16 LYS 16 HE2 0.06 0.05 0.06 -0.04 2.99 3.12 2kruA16 LYS 16 HE3 0.07 -0.04 0.01 -0.04 2.99 3.00 2kruA16 VAL 17 H 0.06 0.33 -0.56 -0.55 8.24 7.53 2kruA16 VAL 17 HA 0.08 0.15 0.80 -0.75 4.13 4.40 2kruA16 VAL 17 HB 0.08 0.16 0.15 -0.04 2.12 2.47 2kruA16 VAL 17 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.86 2kruA16 VAL 17 HG23 0.13 0.00 -0.05 -0.04 0.95 1.00 2kruA16 PRO 18 HA 0.05 0.09 0.44 -0.51 4.44 4.51 2kruA16 PRO 18 HB2 0.25 -0.13 0.07 -0.04 2.28 2.43 2kruA16 PRO 18 HB3 0.24 0.04 0.11 -0.04 2.02 2.38 2kruA16 PRO 18 HG2 0.13 0.04 0.10 -0.04 2.03 2.26 2kruA16 PRO 18 HG3 0.11 0.10 0.09 -0.04 2.03 2.30 2kruA16 PRO 18 HD2 0.09 0.05 0.20 -0.04 3.68 3.98 2kruA16 PRO 18 HD3 0.08 0.33 0.24 -0.04 3.65 4.27 2kruA16 PHE 19 H -0.05 0.21 0.21 -0.55 8.34 8.15 2kruA16 PHE 19 HA -0.13 0.11 0.23 -0.75 4.62 4.08 2kruA16 PHE 19 HB2 -0.24 0.07 0.18 -0.04 3.15 3.12 2kruA16 PHE 19 HB3 -0.48 0.01 0.07 -0.04 3.06 2.62 2kruA16 PHE 19 HD2 -0.16 0.04 -0.02 -0.04 7.28 7.10 2kruA16 PHE 19 HE2 -0.10 0.02 -0.01 -0.04 7.38 7.25 2kruA16 PHE 19 HZ -0.08 0.02 -0.00 -0.04 7.32 7.21 2kruA16 PHE 20 H -0.39 0.07 -0.35 -0.55 8.34 7.12 2kruA16 PHE 20 HA -0.01 0.09 0.34 -0.75 4.62 4.29 2kruA16 PHE 20 HB2 0.02 0.00 0.03 -0.04 3.15 3.16 2kruA16 PHE 20 HB3 0.01 0.06 0.04 -0.04 3.06 3.13 2kruA16 PHE 20 HD2 0.05 0.02 0.01 -0.04 7.28 7.31 2kruA16 PHE 20 HE2 0.05 0.03 0.02 -0.04 7.38 7.43 2kruA16 PHE 20 HZ 0.04 0.03 0.02 -0.04 7.32 7.36 2kruA16 VAL 21 H 0.12 0.31 -0.14 -0.55 8.24 7.97 2kruA16 VAL 21 HA 0.01 0.20 0.85 -0.75 4.13 4.43 2kruA16 VAL 21 HB 0.03 -0.01 0.10 -0.04 2.12 2.20 2kruA16 VAL 21 HG13 0.07 0.00 -0.08 -0.04 0.97 0.92 2kruA16 VAL 21 HG23 0.08 0.01 -0.07 -0.04 0.95 0.93 2kruA16 ARG 22 H -0.07 0.28 -0.22 -0.55 8.46 7.89 2kruA16 ARG 22 HA -0.01 0.05 0.29 -0.75 4.34 3.92 2kruA16 ARG 22 HB2 -0.01 0.25 -0.42 -0.04 1.90 1.68 2kruA16 ARG 22 HB3 -0.27 -0.05 0.04 -0.04 1.80 1.48 2kruA16 ARG 22 HG2 -0.13 -0.12 -0.26 -0.04 1.67 1.12 2kruA16 ARG 22 HG3 -0.00 0.11 0.01 -0.04 1.67 1.75 2kruA16 ARG 22 HD2 0.09 0.31 0.00 -0.04 3.22 3.58 2kruA16 ARG 22 HD3 0.25 -0.11 -0.05 -0.04 3.22 3.27 2kruA16 LYS 23 H -0.34 0.38 -0.20 -0.55 8.42 7.70 2kruA16 LYS 23 HA -0.24 0.05 0.41 -0.75 4.32 3.80 2kruA16 LYS 23 HB2 -0.20 -0.00 0.05 -0.04 1.87 1.67 2kruA16 LYS 23 HB3 -0.49 0.03 0.08 -0.04 1.79 1.37 2kruA16 LYS 23 HG2 -0.29 0.01 0.01 -0.04 1.46 1.16 2kruA16 LYS 23 HG3 -0.28 0.06 -0.02 -0.04 1.46 1.18 2kruA16 LYS 23 HD2 -0.08 0.07 -0.03 -0.04 1.69 1.61 2kruA16 LYS 23 HD3 -0.10 0.02 -0.40 -0.04 1.68 1.16 2kruA16 LYS 23 HE2 -0.05 0.00 -0.10 -0.04 2.99 2.80 2kruA16 LYS 23 HE3 -0.10 -0.05 -0.11 -0.04 2.99 2.69 2kruA16 LYS 24 H -0.09 0.20 -0.55 -0.55 8.42 7.43 2kruA16 LYS 24 HA -0.03 0.08 0.50 -0.75 4.32 4.12 2kruA16 LYS 24 HB2 -0.02 0.01 0.10 -0.04 1.87 1.91 2kruA16 LYS 24 HB3 -0.01 0.16 0.12 -0.04 1.79 2.02 2kruA16 LYS 24 HG2 0.00 -0.00 -0.08 -0.04 1.46 1.34 2kruA16 LYS 24 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 2kruA16 LYS 24 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2kruA16 LYS 24 HD3 0.00 0.00 -0.00 -0.04 1.68 1.65 2kruA16 LYS 24 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 2kruA16 LYS 24 HE3 -0.00 0.02 0.06 -0.04 2.99 3.02 2kruA16 VAL 25 H -0.01 0.49 -0.07 -0.55 8.24 8.10 2kruA16 VAL 25 HA 0.03 0.06 0.50 -0.75 4.13 3.97 2kruA16 VAL 25 HB 0.09 0.14 0.15 -0.04 2.12 2.46 2kruA16 VAL 25 HG13 0.10 -0.02 -0.05 -0.04 0.97 0.96 2kruA16 VAL 25 HG23 0.04 0.08 0.02 -0.04 0.95 1.04 2kruA16 ARG 26 H -0.01 0.55 -0.17 -0.55 8.46 8.27 2kruA16 ARG 26 HA 0.24 -0.01 0.37 -0.75 4.34 4.18 2kruA16 ARG 26 HB2 -0.32 0.05 0.09 -0.04 1.90 1.68 2kruA16 ARG 26 HB3 -0.16 0.14 0.16 -0.04 1.80 1.91 2kruA16 ARG 26 HG2 -0.11 -0.02 -0.27 -0.04 1.67 1.23 2kruA16 ARG 26 HG3 -1.20 -0.05 -0.02 -0.04 1.67 0.36 2kruA16 ARG 26 HD2 -0.23 0.04 -0.02 -0.04 3.22 2.97 2kruA16 ARG 26 HD3 -0.44 0.00 -0.05 -0.04 3.22 2.69 2kruA16 LYS 27 H 0.01 0.55 -0.17 -0.55 8.42 8.26 2kruA16 LYS 27 HA 0.09 -0.00 0.33 -0.75 4.32 3.99 2kruA16 LYS 27 HB2 0.00 0.04 0.14 -0.04 1.87 2.02 2kruA16 LYS 27 HB3 0.02 0.12 0.11 -0.04 1.79 2.00 2kruA16 LYS 27 HG2 0.04 0.00 -0.11 -0.04 1.46 1.35 2kruA16 LYS 27 HG3 0.04 -0.03 0.06 -0.04 1.46 1.48 2kruA16 LYS 27 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2kruA16 LYS 27 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2kruA16 LYS 27 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 2kruA16 LYS 27 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 2kruA16 ASN 28 H 0.08 0.34 -0.55 -0.55 8.53 7.85 2kruA16 ASN 28 HA 0.07 0.05 0.47 -0.75 4.76 4.59 2kruA16 ASN 28 HB2 0.04 0.18 0.18 -0.04 2.88 3.23 2kruA16 ASN 28 HB3 0.03 0.06 0.13 -0.04 2.79 2.97 2kruA16 ASN 28 HD21 0.01 0.01 -0.00 -0.04 7.03 7.00 2kruA16 ASN 28 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 2kruA16 THR 29 H 0.19 0.61 -0.03 -0.55 8.28 8.50 2kruA16 THR 29 HA 0.10 0.01 0.46 -0.75 4.39 4.21 2kruA16 THR 29 HB 0.17 -0.07 -0.07 -0.04 4.32 4.31 2kruA16 THR 29 HG23 -0.07 -0.02 0.01 -0.04 1.22 1.10 2kruA16 ASP 30 H 0.31 0.72 -0.13 -0.55 8.40 8.76 2kruA16 ASP 30 HA 0.22 -0.01 0.37 -0.75 4.63 4.45 2kruA16 ASP 30 HB2 0.16 0.15 0.12 -0.04 2.71 3.10 2kruA16 ASP 30 HB3 0.16 -0.01 -0.06 -0.04 2.70 2.76 2kruA16 ASN 31 H 0.12 0.46 -0.31 -0.55 8.53 8.26 2kruA16 ASN 31 HA 0.05 0.07 0.48 -0.75 4.76 4.61 2kruA16 ASN 31 HB2 0.08 0.15 0.15 -0.04 2.88 3.22 2kruA16 ASN 31 HB3 0.05 -0.04 0.03 -0.04 2.79 2.79 2kruA16 ASN 31 HD21 0.07 0.54 0.15 -0.04 7.03 7.75 2kruA16 ASN 31 HD22 0.05 -0.08 0.01 -0.04 7.74 7.67 2kruA16 TYR 32 H 0.17 0.28 -0.32 -0.55 8.29 7.88 2kruA16 TYR 32 HA -0.04 0.07 0.48 -0.75 4.56 4.31 2kruA16 TYR 32 HB2 -0.03 0.10 0.10 -0.04 3.06 3.19 2kruA16 TYR 32 HB3 -0.04 0.00 0.22 -0.04 2.98 3.11 2kruA16 TYR 32 HD2 -0.10 0.01 -0.08 -0.04 7.15 6.93 2kruA16 TYR 32 HE2 -0.40 -0.01 -0.06 -0.04 6.85 6.35 2kruA16 ALA 33 H 0.10 0.80 0.01 -0.55 8.40 8.76 2kruA16 ALA 33 HA -0.10 -0.05 0.44 -0.75 4.34 3.87 2kruA16 ALA 33 HB3 -0.05 0.05 0.04 -0.04 1.41 1.41 2kruA16 ARG 34 H -0.00 0.46 -0.24 -0.55 8.46 8.13 2kruA16 ARG 34 HA -0.03 0.01 0.28 -0.75 4.34 3.85 2kruA16 ARG 34 HB2 0.02 0.07 0.09 -0.04 1.90 2.04 2kruA16 ARG 34 HB3 0.01 0.02 0.14 -0.04 1.80 1.92 2kruA16 ARG 34 HG2 -0.01 0.00 -0.24 -0.04 1.67 1.38 2kruA16 ARG 34 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.58 2kruA16 ARG 34 HD2 0.02 0.01 -0.07 -0.04 3.22 3.15 2kruA16 ARG 34 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 2kruA16 GLU 35 H -0.08 0.36 -0.50 -0.55 8.60 7.83 2kruA16 GLU 35 HA -0.06 0.03 0.40 -0.75 4.29 3.90 2kruA16 GLU 35 HB2 -0.06 0.10 0.15 -0.04 2.09 2.23 2kruA16 GLU 35 HB3 -0.20 0.07 0.18 -0.04 1.99 2.00 2kruA16 GLU 35 HG2 -0.12 -0.02 -0.16 -0.04 2.34 2.01 2kruA16 GLU 35 HG3 -0.06 -0.04 0.04 -0.04 2.34 2.25 2kruA16 ILE 36 H -0.25 0.46 -0.06 -0.55 8.25 7.85 2kruA16 ILE 36 HA -0.16 0.08 0.52 -0.75 4.18 3.87 2kruA16 ILE 36 HB -0.18 -0.06 0.09 -0.04 1.89 1.69 2kruA16 ILE 36 HG12 -0.33 0.30 0.26 -0.04 1.49 1.68 2kruA16 ILE 36 HG13 -0.16 -0.09 -0.04 -0.04 1.21 0.88 2kruA16 ILE 36 HG23 -0.49 0.01 0.02 -0.04 0.93 0.43 2kruA16 ILE 36 HD13 -0.22 -0.05 -0.03 -0.04 0.88 0.54 2kruA16 GLY 37 H -0.10 0.35 -0.41 -0.55 8.43 7.72 2kruA16 GLY 37 HA2 -0.05 0.09 0.18 -0.51 4.01 3.71 2kruA16 GLY 37 HA3 -0.06 0.10 0.65 -0.51 4.01 4.20 2kruA16 GLU 38 H -0.08 0.52 0.05 -0.55 8.60 8.55 2kruA16 GLU 38 HA -0.05 0.18 0.82 -0.75 4.29 4.49 2kruA16 GLU 38 HB2 -0.07 -0.06 0.12 -0.04 2.09 2.04 2kruA16 GLU 38 HB3 -0.06 -0.02 0.04 -0.04 1.99 1.92 2kruA16 GLU 38 HG2 -0.08 0.05 -0.19 -0.04 2.34 2.07 2kruA16 GLU 38 HG3 -0.05 -0.09 -0.02 -0.04 2.34 2.13 2kruA16 PRO 39 HA -0.02 0.14 0.42 -0.51 4.44 4.47 2kruA16 PRO 39 HB2 -0.01 -0.03 -0.02 -0.04 2.28 2.18 2kruA16 PRO 39 HB3 -0.01 0.09 0.06 -0.04 2.02 2.12 2kruA16 PRO 39 HG2 -0.02 -0.05 0.06 -0.04 2.03 1.98 2kruA16 PRO 39 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 2kruA16 PRO 39 HD2 -0.03 0.02 0.28 -0.04 3.68 3.90 2kruA16 PRO 39 HD3 -0.03 0.42 0.22 -0.04 3.65 4.21 2kruA16 VAL 40 H -0.05 0.15 -0.17 -0.55 8.24 7.62 2kruA16 VAL 40 HA -0.08 0.28 1.00 -0.75 4.13 4.58 2kruA16 VAL 40 HB -0.05 -0.04 0.09 -0.04 2.12 2.08 2kruA16 VAL 40 HG13 -0.04 -0.03 -0.24 -0.04 0.97 0.62 2kruA16 VAL 40 HG23 -0.02 0.01 -0.11 -0.04 0.95 0.79 2kruA16 VAL 41 H -0.29 0.89 0.33 -0.55 8.24 8.61 2kruA16 VAL 41 HA -0.26 0.09 0.75 -0.75 4.13 3.95 2kruA16 VAL 41 HB -1.45 -0.08 0.27 -0.04 2.12 0.81 2kruA16 VAL 41 HG13 -0.85 -0.01 -0.09 -0.04 0.97 -0.02 2kruA16 VAL 41 HG23 -0.61 0.05 -0.09 -0.04 0.95 0.25 2kruA16 THR 42 H -0.11 0.27 0.19 -0.55 8.28 8.08 2kruA16 THR 42 HA -0.06 0.12 0.79 -0.75 4.39 4.48 2kruA16 THR 42 HB -0.02 -0.12 0.21 -0.04 4.32 4.35 2kruA16 THR 42 HG23 -0.04 0.07 -0.04 -0.04 1.22 1.17 2kruA16 ALA 43 H -0.01 0.19 0.14 -0.55 8.40 8.17 2kruA16 ALA 43 HA 0.05 0.15 0.38 -0.75 4.34 4.17 2kruA16 ALA 43 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 2kruA16 ASP 44 H 0.02 0.03 -0.15 -0.55 8.40 7.75 2kruA16 ASP 44 HA 0.03 0.16 0.41 -0.75 4.63 4.48 2kruA16 ASP 44 HB2 0.01 -0.06 0.07 -0.04 2.71 2.69 2kruA16 ASP 44 HB3 0.02 0.12 0.01 -0.04 2.70 2.81 2kruA16 VAL 45 H 0.01 -0.02 -0.21 -0.55 8.24 7.47 2kruA16 VAL 45 HA 0.06 0.13 0.39 -0.75 4.13 3.95 2kruA16 VAL 45 HB -0.06 -0.02 0.16 -0.04 2.12 2.16 2kruA16 VAL 45 HG13 0.06 0.04 -0.07 -0.04 0.97 0.96 2kruA16 VAL 45 HG23 -0.03 0.04 0.11 -0.04 0.95 1.03 2kruA16 PHE 46 H 0.10 0.48 -0.24 -0.55 8.34 8.12 2kruA16 PHE 46 HA -0.09 0.05 0.32 -0.75 4.62 4.14 2kruA16 PHE 46 HB2 -0.11 0.02 0.04 -0.04 3.15 3.07 2kruA16 PHE 46 HB3 -0.01 0.03 0.09 -0.04 3.06 3.13 2kruA16 PHE 46 HD2 0.05 0.00 -0.13 -0.04 7.28 7.17 2kruA16 PHE 46 HE2 0.25 0.04 -0.13 -0.04 7.38 7.49 2kruA16 PHE 46 HZ 0.12 0.05 -0.12 -0.04 7.32 7.33 2kruA16 ARG 47 H 0.13 0.56 -0.23 -0.55 8.46 8.36 2kruA16 ARG 47 HA 0.04 0.02 0.46 -0.75 4.34 4.10 2kruA16 ARG 47 HB2 0.09 -0.01 0.10 -0.04 1.90 2.03 2kruA16 ARG 47 HB3 0.05 0.10 0.18 -0.04 1.80 2.08 2kruA16 ARG 47 HG2 0.03 0.02 -0.35 -0.04 1.67 1.33 2kruA16 ARG 47 HG3 0.04 -0.03 -0.02 -0.04 1.67 1.62 2kruA16 ARG 47 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.17 2kruA16 ARG 47 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 2kruA16 LYS 48 H -0.00 0.50 -0.12 -0.55 8.42 8.25 2kruA16 LYS 48 HA 0.00 0.02 0.34 -0.75 4.32 3.93 2kruA16 LYS 48 HB2 0.07 0.08 0.14 -0.04 1.87 2.12 2kruA16 LYS 48 HB3 0.09 -0.00 0.02 -0.04 1.79 1.86 2kruA16 LYS 48 HG2 0.04 -0.03 0.03 -0.04 1.46 1.45 2kruA16 LYS 48 HG3 0.03 0.29 0.10 -0.04 1.46 1.84 2kruA16 LYS 48 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.59 2kruA16 LYS 48 HD3 0.06 -0.04 -0.06 -0.04 1.68 1.59 2kruA16 LYS 48 HE2 0.09 0.03 -0.02 -0.04 2.99 3.05 2kruA16 LYS 48 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.99 2kruA16 ALA 49 H -0.27 0.54 -0.28 -0.55 8.40 7.84 2kruA16 ALA 49 HA -1.27 0.05 0.35 -0.75 4.34 2.71 2kruA16 ALA 49 HB3 -0.61 0.01 0.08 -0.04 1.41 0.85 2kruA16 LYS 50 H -0.39 0.62 -0.02 -0.55 8.42 8.07 2kruA16 LYS 50 HA -0.23 0.01 0.27 -0.75 4.32 3.62 2kruA16 LYS 50 HB2 -0.15 -0.04 -0.01 -0.04 1.87 1.63 2kruA16 LYS 50 HB3 -0.46 -0.00 0.09 -0.04 1.79 1.38 2kruA16 LYS 50 HG2 -0.20 0.23 0.26 -0.04 1.46 1.71 2kruA16 LYS 50 HG3 -0.10 0.02 0.04 -0.04 1.46 1.39 2kruA16 LYS 50 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 2kruA16 LYS 50 HD3 0.07 -0.02 -0.06 -0.04 1.68 1.63 2kruA16 LYS 50 HE2 0.12 -0.07 -0.02 -0.04 2.99 2.98 2kruA16 LYS 50 HE3 0.02 0.03 -0.00 -0.04 2.99 2.99 2kruA16 GLU 51 H -0.10 0.55 -0.19 -0.55 8.60 8.32 2kruA16 GLU 51 HA 0.02 0.04 0.45 -0.75 4.29 4.04 2kruA16 GLU 51 HB2 0.04 0.12 0.05 -0.04 2.09 2.26 2kruA16 GLU 51 HB3 0.15 -0.02 0.02 -0.04 1.99 2.10 2kruA16 GLU 51 HG2 -0.04 -0.05 -0.02 -0.04 2.34 2.19 2kruA16 GLU 51 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 2kruA16 HIS 52 H -0.01 0.44 -0.23 -0.55 8.41 8.07 2kruA16 HIS 52 HA -0.02 0.01 0.56 -0.75 4.63 4.43 2kruA16 HIS 52 HB2 -0.04 0.08 0.16 -0.04 3.26 3.43 2kruA16 HIS 52 HB3 -0.21 0.07 0.18 -0.04 3.20 3.20 2kruA16 HIS 52 HD2 0.06 0.00 -0.18 -0.04 6.97 6.81 2kruA16 HIS 52 HE1 0.05 -0.03 -0.00 -0.04 7.75 7.72 2kruA16 LEU 53 H -0.04 0.53 -0.18 -0.55 8.37 8.13 2kruA16 LEU 53 HA -0.02 0.06 0.52 -0.75 4.35 4.15 2kruA16 LEU 53 HB2 -0.08 0.10 0.11 -0.04 1.64 1.72 2kruA16 LEU 53 HB3 -0.04 -0.08 0.07 -0.04 1.64 1.54 2kruA16 LEU 53 HG -0.12 0.34 0.06 -0.04 1.64 1.88 2kruA16 LEU 53 HD13 -0.09 -0.04 -0.08 -0.04 0.93 0.67 2kruA16 LEU 53 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2kruA16 GLY 54 H -0.04 0.32 -0.35 -0.55 8.43 7.81 2kruA16 GLY 54 HA2 -0.00 0.06 0.33 -0.51 4.01 3.88 2kruA16 GLY 54 HA3 -0.04 0.15 0.46 -0.51 4.01 4.07 2kruA16 GLY 55 H -0.05 0.27 -0.78 -0.55 8.43 7.32 2kruA16 GLY 55 HA2 -0.04 0.02 0.32 -0.51 4.01 3.80 2kruA16 GLY 55 HA3 -0.05 0.02 0.50 -0.51 4.01 3.98 2kruA16 LEU 56 H -0.07 0.18 0.25 -0.55 8.37 8.18 2kruA16 LEU 56 HA -0.11 0.12 0.46 -0.75 4.35 4.07 2kruA16 LEU 56 HB2 -0.05 0.10 -0.35 -0.04 1.64 1.29 2kruA16 LEU 56 HB3 -0.10 -0.06 -0.18 -0.04 1.64 1.26 2kruA16 LEU 56 HG -0.38 0.03 -0.03 -0.04 1.64 1.22 2kruA16 LEU 56 HD13 -0.07 0.00 0.08 -0.04 0.93 0.90 2kruA16 LEU 56 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 2kruA16 GLU 57 H -0.09 -0.01 0.20 -0.55 8.60 8.15 2kruA16 GLU 57 HA -0.04 -0.02 0.37 -0.75 4.29 3.85 2kruA16 GLU 57 HB2 -0.11 0.15 -0.22 -0.04 2.09 1.87 2kruA16 GLU 57 HB3 -0.07 -0.05 0.17 -0.04 1.99 2.00 2kruA16 GLU 57 HG2 -0.01 0.07 0.02 -0.04 2.34 2.39 2kruA16 GLU 57 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.27 2kruA16 HIS 58 H -0.03 0.15 -0.12 -0.55 8.41 7.86 2kruA16 HIS 58 HA -0.13 0.12 0.58 -0.75 4.63 4.45 2kruA16 HIS 58 HB2 -0.02 -0.04 -0.00 -0.04 3.26 3.16 2kruA16 HIS 58 HB3 0.03 0.01 0.03 -0.04 3.20 3.23 2kruA16 HIS 58 HD2 -0.09 -0.03 0.17 -0.04 6.97 6.97 2kruA16 HIS 58 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.64 2kruA16 HIS 59 H -0.16 0.16 -0.03 -0.55 8.41 7.84 2kruA16 HIS 59 HA 0.00 0.02 0.33 -0.75 4.63 4.23 2kruA16 HIS 59 HB2 -0.08 0.21 0.08 -0.04 3.26 3.43 2kruA16 HIS 59 HB3 -0.01 -0.01 0.07 -0.04 3.20 3.21 2kruA16 HIS 59 HD2 0.03 0.01 0.00 -0.04 6.97 6.97 2kruA16 HIS 59 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.66 2kruA16 HIS 60 H 0.08 0.06 0.01 -0.55 8.41 8.02 2kruA16 HIS 60 HA -0.11 0.01 0.44 -0.75 4.63 4.22 2kruA16 HIS 60 HB2 -0.04 -0.05 0.12 -0.04 3.26 3.26 2kruA16 HIS 60 HB3 -0.01 0.03 0.11 -0.04 3.20 3.27 2kruA16 HIS 60 HD2 -0.01 0.14 -0.11 -0.04 6.97 6.95 2kruA16 HIS 60 HE1 -0.04 0.07 0.05 -0.04 7.75 7.79 2kruA16 HIS 61 H -0.23 0.07 0.22 -0.55 8.41 7.93 2kruA16 HIS 61 HA -0.01 0.11 0.27 -0.75 4.63 4.25 2kruA16 HIS 61 HB2 -0.07 -0.01 0.09 -0.04 3.26 3.23 2kruA16 HIS 61 HB3 -0.18 -0.31 0.17 -0.04 3.20 2.84 2kruA16 HIS 61 HD2 -0.03 -0.06 -0.04 -0.04 6.97 6.80 2kruA16 HIS 61 HE1 0.02 -0.01 0.05 -0.04 7.75 7.77 2kruA16 HIS 62 H -0.00 0.14 0.17 -0.55 8.41 8.17 2kruA16 HIS 62 HA 0.06 0.22 0.79 -0.75 4.63 4.95 2kruA16 HIS 62 HB2 0.01 0.04 0.08 -0.04 3.26 3.36 2kruA16 HIS 62 HB3 -0.07 -0.01 0.05 -0.04 3.20 3.13 2kruA16 HIS 62 HD2 0.19 -0.01 -0.13 -0.04 6.97 6.98 2kruA16 HIS 62 HE1 0.05 -0.00 0.01 -0.04 7.75 7.76 2kruA16 HIS 63 H -0.24 -0.03 -0.04 -0.55 8.41 7.56 2kruA16 HIS 63 HA 0.07 0.20 0.34 -0.75 4.63 4.48 2kruA16 HIS 63 HB2 0.04 0.02 0.04 -0.04 3.26 3.33 2kruA16 HIS 63 HB3 0.12 0.11 -0.08 -0.04 3.20 3.30 2kruA16 HIS 63 HD2 0.14 0.04 -0.16 -0.04 6.97 6.95 2kruA16 HIS 63 HE1 -0.07 0.03 0.01 -0.04 7.75 7.68