============================================================================= 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 1.688 -3.323 -3.113 -99.200 -91.000 TRP6 6 1.020 0.913 -1.275 -2.237 -99.200 -91.000 PHE 19 1.000 11.624 4.792 -7.835 -99.200 -91.000 PHE 20 1.000 12.608 12.574 -4.770 -99.200 -91.000 TYR 32 0.840 -2.750 -1.516 7.710 -99.200 -91.000 PHE 46 1.000 -2.068 3.791 -0.582 -99.200 -91.000 HIS 52 0.900 -2.938 0.979 12.076 -99.200 -91.000 HIS 58 0.900 1.199 20.157 15.842 -99.200 -91.000 HIS 59 0.900 -5.283 19.570 16.262 -99.200 -91.000 HIS 60 0.900 -6.690 14.245 9.086 -99.200 -91.000 HIS 61 0.900 -7.461 20.223 7.253 -99.200 -91.000 HIS 62 0.900 -6.535 26.631 14.101 -99.200 -91.000 HIS 63 0.900 -13.234 25.462 11.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kruA7 MET 1 HA 0.02 -0.08 0.24 -0.75 4.52 3.94 2kruA7 MET 1 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 2kruA7 MET 1 HB3 0.01 -0.00 0.10 -0.04 2.03 2.10 2kruA7 MET 1 HG2 0.01 -0.00 -0.03 -0.04 2.63 2.57 2kruA7 MET 1 HG3 0.01 0.03 -0.25 -0.04 2.56 2.32 2kruA7 MET 1 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 2kruA7 GLY 2 H 0.03 0.17 0.08 -0.55 8.43 8.17 2kruA7 GLY 2 HA2 0.03 0.00 0.30 -0.51 4.01 3.83 2kruA7 GLY 2 HA3 0.03 0.20 0.82 -0.51 4.01 4.55 2kruA7 GLU 3 H 0.04 0.10 -0.01 -0.55 8.60 8.19 2kruA7 GLU 3 HA 0.14 0.05 0.51 -0.75 4.29 4.24 2kruA7 GLU 3 HB2 0.05 0.02 0.07 -0.04 2.09 2.18 2kruA7 GLU 3 HB3 0.09 -0.01 0.06 -0.04 1.99 2.10 2kruA7 GLU 3 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 2kruA7 GLU 3 HG3 0.01 0.01 -0.06 -0.04 2.34 2.26 2kruA7 LEU 4 H 0.36 0.02 0.12 -0.55 8.37 8.31 2kruA7 LEU 4 HA 0.10 0.22 0.62 -0.75 4.35 4.53 2kruA7 LEU 4 HB2 0.07 -0.11 0.00 -0.04 1.64 1.56 2kruA7 LEU 4 HB3 -0.01 0.11 0.15 -0.04 1.64 1.85 2kruA7 LEU 4 HG 0.10 -0.04 0.02 -0.04 1.64 1.68 2kruA7 LEU 4 HD13 -0.02 0.03 -0.01 -0.04 0.93 0.89 2kruA7 LEU 4 HD23 0.03 0.03 -0.01 -0.04 0.89 0.90 2kruA7 SER 5 H 0.03 0.55 0.26 -0.55 8.46 8.75 2kruA7 SER 5 HA 0.14 0.13 0.75 -0.75 4.49 4.76 2kruA7 SER 5 HB2 0.03 0.06 0.12 -0.04 3.95 4.12 2kruA7 SER 5 HB3 -0.01 -0.06 0.25 -0.04 3.93 4.07 2kruA7 TRP 6 H 0.37 0.30 0.19 -0.55 7.97 8.27 2kruA7 TRP 6 HA -0.00 0.14 0.91 -0.75 4.62 4.91 2kruA7 TRP 6 HB2 -0.02 0.05 0.12 -0.04 3.23 3.34 2kruA7 TRP 6 HB3 -0.04 -0.02 0.00 -0.04 3.23 3.14 2kruA7 TRP 6 HD1 0.00 0.30 -0.30 -0.04 7.22 7.18 2kruA7 TRP 6 HE1 0.02 -0.07 -0.06 -0.04 10.20 10.05 2kruA7 TRP 6 HE3 -0.12 -0.11 -0.18 -0.04 7.59 7.14 2kruA7 TRP 6 HZ2 0.07 0.14 0.03 -0.04 7.44 7.63 2kruA7 TRP 6 HZ3 -0.42 0.02 -0.13 -0.04 7.13 6.56 2kruA7 TRP 6 HH2 0.16 0.04 -0.04 -0.04 7.19 7.32 2kruA7 THR 7 H 0.04 0.39 0.26 -0.55 8.28 8.43 2kruA7 THR 7 HA 0.06 0.26 0.67 -0.75 4.39 4.62 2kruA7 THR 7 HB 0.02 -0.14 0.19 -0.04 4.32 4.35 2kruA7 THR 7 HG23 -0.00 0.06 -0.05 -0.04 1.22 1.18 2kruA7 ALA 8 H 0.04 0.22 0.18 -0.55 8.40 8.29 2kruA7 ALA 8 HA 0.04 0.17 0.41 -0.75 4.34 4.20 2kruA7 ALA 8 HB3 0.02 0.05 0.11 -0.04 1.41 1.54 2kruA7 GLU 9 H 0.03 0.07 -0.07 -0.55 8.60 8.08 2kruA7 GLU 9 HA 0.03 0.18 0.39 -0.75 4.29 4.13 2kruA7 GLU 9 HB2 0.03 0.05 0.07 -0.04 2.09 2.20 2kruA7 GLU 9 HB3 0.02 0.10 0.12 -0.04 1.99 2.19 2kruA7 GLU 9 HG2 0.02 -0.01 0.11 -0.04 2.34 2.41 2kruA7 GLU 9 HG3 0.02 -0.07 0.03 -0.04 2.34 2.28 2kruA7 ALA 10 H 0.06 0.05 -0.42 -0.55 8.40 7.54 2kruA7 ALA 10 HA 0.01 0.08 0.36 -0.75 4.34 4.03 2kruA7 ALA 10 HB3 0.12 0.02 -0.06 -0.04 1.41 1.45 2kruA7 GLU 11 H 0.14 0.57 -0.05 -0.55 8.60 8.71 2kruA7 GLU 11 HA -0.05 0.05 0.32 -0.75 4.29 3.86 2kruA7 GLU 11 HB2 0.05 0.06 0.08 -0.04 2.09 2.24 2kruA7 GLU 11 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.91 2kruA7 GLU 11 HG2 0.13 -0.06 -0.06 -0.04 2.34 2.32 2kruA7 GLU 11 HG3 0.02 0.03 -0.06 -0.04 2.34 2.29 2kruA7 LYS 12 H 0.02 0.43 -0.36 -0.55 8.42 7.95 2kruA7 LYS 12 HA -0.00 0.08 0.48 -0.75 4.32 4.12 2kruA7 LYS 12 HB2 0.01 0.11 0.11 -0.04 1.87 2.07 2kruA7 LYS 12 HB3 0.02 0.03 0.07 -0.04 1.79 1.86 2kruA7 LYS 12 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 2kruA7 LYS 12 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 2kruA7 LYS 12 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 2kruA7 LYS 12 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 2kruA7 LYS 12 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 2kruA7 LYS 12 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 2kruA7 MET 13 H -0.03 0.27 -0.30 -0.55 8.47 7.86 2kruA7 MET 13 HA 0.04 0.11 0.58 -0.75 4.52 4.50 2kruA7 MET 13 HB2 -0.08 0.06 0.19 -0.04 2.15 2.29 2kruA7 MET 13 HB3 0.19 -0.01 0.03 -0.04 2.03 2.20 2kruA7 MET 13 HG2 0.09 -0.00 0.03 -0.04 2.63 2.71 2kruA7 MET 13 HG3 0.05 0.07 0.08 -0.04 2.56 2.72 2kruA7 MET 13 HE3 0.31 0.02 -0.01 -0.04 2.10 2.38 2kruA7 LEU 14 H -0.22 0.59 -0.01 -0.55 8.37 8.18 2kruA7 LEU 14 HA -0.16 0.07 0.49 -0.75 4.35 4.00 2kruA7 LEU 14 HB2 -0.58 -0.02 0.03 -0.04 1.64 1.03 2kruA7 LEU 14 HB3 -0.27 0.01 0.03 -0.04 1.64 1.37 2kruA7 LEU 14 HG -0.21 0.04 -0.01 -0.04 1.64 1.41 2kruA7 LEU 14 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 2kruA7 LEU 14 HD23 -0.76 -0.01 -0.04 -0.04 0.89 0.04 2kruA7 GLY 15 H -0.06 0.20 -0.65 -0.55 8.43 7.37 2kruA7 GLY 15 HA2 -0.03 0.03 0.35 -0.51 4.01 3.85 2kruA7 GLY 15 HA3 -0.02 0.06 0.26 -0.51 4.01 3.80 2kruA7 LYS 16 H 0.02 0.24 -0.62 -0.55 8.42 7.50 2kruA7 LYS 16 HA 0.04 0.03 0.42 -0.75 4.32 4.05 2kruA7 LYS 16 HB2 0.08 0.11 0.05 -0.04 1.87 2.07 2kruA7 LYS 16 HB3 0.06 -0.06 0.02 -0.04 1.79 1.78 2kruA7 LYS 16 HG2 0.04 0.06 0.04 -0.04 1.46 1.56 2kruA7 LYS 16 HG3 0.06 -0.03 0.05 -0.04 1.46 1.50 2kruA7 LYS 16 HD2 0.04 -0.03 0.04 -0.04 1.69 1.70 2kruA7 LYS 16 HD3 0.03 0.01 -0.02 -0.04 1.68 1.67 2kruA7 LYS 16 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 2kruA7 LYS 16 HE3 0.03 0.02 0.00 -0.04 2.99 3.01 2kruA7 VAL 17 H 0.03 0.43 -0.43 -0.55 8.24 7.71 2kruA7 VAL 17 HA 0.06 0.06 0.49 -0.75 4.13 4.00 2kruA7 VAL 17 HB 0.01 0.15 0.17 -0.04 2.12 2.40 2kruA7 VAL 17 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 2kruA7 VAL 17 HG23 0.12 -0.02 0.01 -0.04 0.95 1.01 2kruA7 PRO 18 HA 0.11 0.15 0.46 -0.51 4.44 4.66 2kruA7 PRO 18 HB2 0.44 -0.18 0.04 -0.04 2.28 2.54 2kruA7 PRO 18 HB3 0.31 0.06 0.15 -0.04 2.02 2.50 2kruA7 PRO 18 HG2 0.13 0.02 0.11 -0.04 2.03 2.25 2kruA7 PRO 18 HG3 0.12 0.15 0.13 -0.04 2.03 2.39 2kruA7 PRO 18 HD2 0.09 -0.01 0.21 -0.04 3.68 3.93 2kruA7 PRO 18 HD3 0.08 0.39 0.37 -0.04 3.65 4.45 2kruA7 PHE 19 H 0.08 0.22 0.19 -0.55 8.34 8.28 2kruA7 PHE 19 HA -0.09 0.09 0.23 -0.75 4.62 4.10 2kruA7 PHE 19 HB2 -0.15 0.06 0.15 -0.04 3.15 3.17 2kruA7 PHE 19 HB3 -0.31 0.03 0.04 -0.04 3.06 2.78 2kruA7 PHE 19 HD2 -0.14 0.03 0.00 -0.04 7.28 7.13 2kruA7 PHE 19 HE2 -0.09 0.02 0.01 -0.04 7.38 7.28 2kruA7 PHE 19 HZ -0.07 0.02 0.01 -0.04 7.32 7.24 2kruA7 PHE 20 H 0.06 0.04 -0.52 -0.55 8.34 7.36 2kruA7 PHE 20 HA 0.00 0.13 0.51 -0.75 4.62 4.50 2kruA7 PHE 20 HB2 0.00 -0.01 0.04 -0.04 3.15 3.14 2kruA7 PHE 20 HB3 -0.00 0.06 0.02 -0.04 3.06 3.09 2kruA7 PHE 20 HD2 0.03 -0.01 0.02 -0.04 7.28 7.28 2kruA7 PHE 20 HE2 0.03 0.03 0.02 -0.04 7.38 7.41 2kruA7 PHE 20 HZ 0.02 0.03 0.01 -0.04 7.32 7.34 2kruA7 VAL 21 H 0.12 0.31 -0.11 -0.55 8.24 8.01 2kruA7 VAL 21 HA -0.01 0.20 0.84 -0.75 4.13 4.42 2kruA7 VAL 21 HB 0.02 -0.04 0.13 -0.04 2.12 2.19 2kruA7 VAL 21 HG13 0.05 0.01 -0.13 -0.04 0.97 0.86 2kruA7 VAL 21 HG23 0.06 0.02 -0.07 -0.04 0.95 0.91 2kruA7 ARG 22 H -0.12 0.17 -0.24 -0.55 8.46 7.73 2kruA7 ARG 22 HA -0.08 0.10 0.24 -0.75 4.34 3.84 2kruA7 ARG 22 HB2 -0.09 0.19 -0.31 -0.04 1.90 1.65 2kruA7 ARG 22 HB3 -0.46 -0.04 0.04 -0.04 1.80 1.29 2kruA7 ARG 22 HG2 -0.03 -0.01 -0.09 -0.04 1.67 1.50 2kruA7 ARG 22 HG3 -0.21 -0.08 -0.24 -0.04 1.67 1.10 2kruA7 ARG 22 HD2 -0.15 -0.14 -0.00 -0.04 3.22 2.88 2kruA7 ARG 22 HD3 -0.04 0.26 -0.03 -0.04 3.22 3.36 2kruA7 LYS 23 H -0.30 0.21 -0.22 -0.55 8.42 7.55 2kruA7 LYS 23 HA -0.21 0.09 0.42 -0.75 4.32 3.87 2kruA7 LYS 23 HB2 -0.29 0.04 0.05 -0.04 1.87 1.63 2kruA7 LYS 23 HB3 -0.19 0.04 0.02 -0.04 1.79 1.62 2kruA7 LYS 23 HG2 -0.09 -0.00 -0.18 -0.04 1.46 1.15 2kruA7 LYS 23 HG3 -0.12 -0.01 0.02 -0.04 1.46 1.30 2kruA7 LYS 23 HD2 -0.10 0.02 -0.04 -0.04 1.69 1.53 2kruA7 LYS 23 HD3 -0.06 0.04 -0.04 -0.04 1.68 1.58 2kruA7 LYS 23 HE2 -0.19 -0.01 -0.00 -0.04 2.99 2.74 2kruA7 LYS 23 HE3 -0.07 0.03 -0.01 -0.04 2.99 2.90 2kruA7 LYS 24 H -0.09 0.09 -0.37 -0.55 8.42 7.49 2kruA7 LYS 24 HA -0.02 0.08 0.34 -0.75 4.32 3.96 2kruA7 LYS 24 HB2 -0.03 0.01 0.10 -0.04 1.87 1.92 2kruA7 LYS 24 HB3 -0.01 0.09 0.14 -0.04 1.79 1.96 2kruA7 LYS 24 HG2 0.01 0.00 -0.18 -0.04 1.46 1.25 2kruA7 LYS 24 HG3 0.00 0.00 0.02 -0.04 1.46 1.44 2kruA7 LYS 24 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2kruA7 LYS 24 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 2kruA7 LYS 24 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2kruA7 LYS 24 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2kruA7 VAL 25 H -0.02 0.73 -0.04 -0.55 8.24 8.36 2kruA7 VAL 25 HA 0.06 0.05 0.44 -0.75 4.13 3.93 2kruA7 VAL 25 HB 0.04 0.09 0.09 -0.04 2.12 2.30 2kruA7 VAL 25 HG13 0.20 -0.01 -0.08 -0.04 0.97 1.04 2kruA7 VAL 25 HG23 0.04 0.05 0.03 -0.04 0.95 1.02 2kruA7 ARG 26 H -0.07 0.50 -0.24 -0.55 8.46 8.10 2kruA7 ARG 26 HA -0.01 -0.02 0.38 -0.75 4.34 3.94 2kruA7 ARG 26 HB2 -0.33 0.30 0.19 -0.04 1.90 2.01 2kruA7 ARG 26 HB3 -0.21 0.07 0.12 -0.04 1.80 1.74 2kruA7 ARG 26 HG2 -0.66 -0.08 -0.04 -0.04 1.67 0.84 2kruA7 ARG 26 HG3 -1.63 -0.04 0.02 -0.04 1.67 -0.02 2kruA7 ARG 26 HD2 -0.50 0.05 -0.05 -0.04 3.22 2.68 2kruA7 ARG 26 HD3 -0.46 -0.00 -0.03 -0.04 3.22 2.69 2kruA7 LYS 27 H -0.00 0.70 -0.18 -0.55 8.42 8.39 2kruA7 LYS 27 HA 0.10 -0.04 0.35 -0.75 4.32 3.98 2kruA7 LYS 27 HB2 0.00 0.07 0.11 -0.04 1.87 2.01 2kruA7 LYS 27 HB3 0.03 0.12 0.11 -0.04 1.79 2.01 2kruA7 LYS 27 HG2 0.05 -0.01 -0.10 -0.04 1.46 1.36 2kruA7 LYS 27 HG3 0.04 -0.03 0.03 -0.04 1.46 1.46 2kruA7 LYS 27 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 2kruA7 LYS 27 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 2kruA7 LYS 27 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2kruA7 LYS 27 HE3 0.02 0.01 -0.03 -0.04 2.99 2.96 2kruA7 ASN 28 H 0.09 0.45 -0.36 -0.55 8.53 8.16 2kruA7 ASN 28 HA 0.09 0.04 0.50 -0.75 4.76 4.64 2kruA7 ASN 28 HB2 0.09 0.19 0.20 -0.04 2.88 3.32 2kruA7 ASN 28 HB3 0.06 -0.04 0.00 -0.04 2.79 2.77 2kruA7 ASN 28 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.98 2kruA7 ASN 28 HD22 0.03 -0.05 -0.07 -0.04 7.74 7.60 2kruA7 THR 29 H 0.25 0.50 -0.13 -0.55 8.28 8.35 2kruA7 THR 29 HA 0.18 0.06 0.50 -0.75 4.39 4.37 2kruA7 THR 29 HB 0.37 -0.07 -0.09 -0.04 4.32 4.49 2kruA7 THR 29 HG23 0.30 -0.02 -0.01 -0.04 1.22 1.46 2kruA7 ASP 30 H 0.35 0.70 -0.02 -0.55 8.40 8.87 2kruA7 ASP 30 HA 0.18 -0.03 0.45 -0.75 4.63 4.48 2kruA7 ASP 30 HB2 0.18 0.12 0.18 -0.04 2.71 3.15 2kruA7 ASP 30 HB3 0.16 0.10 0.04 -0.04 2.70 2.96 2kruA7 ASN 31 H 0.13 0.64 -0.16 -0.55 8.53 8.60 2kruA7 ASN 31 HA 0.05 0.03 0.41 -0.75 4.76 4.50 2kruA7 ASN 31 HB2 0.08 0.14 0.14 -0.04 2.88 3.20 2kruA7 ASN 31 HB3 0.05 -0.04 0.03 -0.04 2.79 2.79 2kruA7 ASN 31 HD21 0.05 -0.00 -0.02 -0.04 7.03 7.02 2kruA7 ASN 31 HD22 0.04 -0.05 -0.01 -0.04 7.74 7.68 2kruA7 TYR 32 H 0.18 0.20 -0.59 -0.55 8.29 7.53 2kruA7 TYR 32 HA -0.08 0.07 0.51 -0.75 4.56 4.31 2kruA7 TYR 32 HB2 -0.05 0.12 0.13 -0.04 3.06 3.22 2kruA7 TYR 32 HB3 -0.02 0.03 0.23 -0.04 2.98 3.18 2kruA7 TYR 32 HD2 -0.21 0.01 -0.07 -0.04 7.15 6.84 2kruA7 TYR 32 HE2 -0.53 -0.02 -0.05 -0.04 6.85 6.21 2kruA7 ALA 33 H 0.10 0.79 -0.01 -0.55 8.40 8.73 2kruA7 ALA 33 HA -0.13 -0.04 0.43 -0.75 4.34 3.85 2kruA7 ALA 33 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.32 2kruA7 ARG 34 H -0.01 0.71 -0.06 -0.55 8.46 8.55 2kruA7 ARG 34 HA -0.03 0.06 0.29 -0.75 4.34 3.91 2kruA7 ARG 34 HB2 0.00 0.03 0.10 -0.04 1.90 2.00 2kruA7 ARG 34 HB3 -0.01 -0.05 -0.04 -0.04 1.80 1.67 2kruA7 ARG 34 HG2 0.01 -0.05 0.00 -0.04 1.67 1.59 2kruA7 ARG 34 HG3 0.03 0.18 0.04 -0.04 1.67 1.88 2kruA7 ARG 34 HD2 0.04 0.05 -0.05 -0.04 3.22 3.22 2kruA7 ARG 34 HD3 0.04 -0.05 -0.14 -0.04 3.22 3.03 2kruA7 GLU 35 H -0.09 0.29 -0.67 -0.55 8.60 7.58 2kruA7 GLU 35 HA -0.06 0.02 0.34 -0.75 4.29 3.84 2kruA7 GLU 35 HB2 -0.08 0.25 0.19 -0.04 2.09 2.41 2kruA7 GLU 35 HB3 -0.23 0.11 0.12 -0.04 1.99 1.95 2kruA7 GLU 35 HG2 -0.08 -0.04 0.02 -0.04 2.34 2.20 2kruA7 GLU 35 HG3 -0.09 -0.03 -0.01 -0.04 2.34 2.16 2kruA7 ILE 36 H -0.20 0.32 -0.30 -0.55 8.25 7.52 2kruA7 ILE 36 HA -0.13 0.16 0.74 -0.75 4.18 4.20 2kruA7 ILE 36 HB -0.15 -0.07 0.19 -0.04 1.89 1.81 2kruA7 ILE 36 HG12 -0.32 0.29 0.24 -0.04 1.49 1.66 2kruA7 ILE 36 HG13 -0.16 -0.18 -0.03 -0.04 1.21 0.80 2kruA7 ILE 36 HG23 -0.36 0.01 -0.02 -0.04 0.93 0.52 2kruA7 ILE 36 HD13 -0.28 -0.04 -0.01 -0.04 0.88 0.51 2kruA7 GLY 37 H -0.09 0.32 -0.53 -0.55 8.43 7.59 2kruA7 GLY 37 HA2 -0.05 0.04 0.26 -0.51 4.01 3.76 2kruA7 GLY 37 HA3 -0.05 0.08 0.53 -0.51 4.01 4.06 2kruA7 GLU 38 H -0.09 0.14 -0.47 -0.55 8.60 7.64 2kruA7 GLU 38 HA -0.06 0.01 0.31 -0.75 4.29 3.80 2kruA7 GLU 38 HB2 -0.09 -0.05 0.10 -0.04 2.09 2.00 2kruA7 GLU 38 HB3 -0.08 0.00 -0.03 -0.04 1.99 1.84 2kruA7 GLU 38 HG2 -0.08 0.12 -0.02 -0.04 2.34 2.32 2kruA7 GLU 38 HG3 -0.06 -0.09 0.03 -0.04 2.34 2.17 2kruA7 PRO 39 HA -0.03 0.16 0.65 -0.51 4.44 4.71 2kruA7 PRO 39 HB2 -0.02 -0.04 0.04 -0.04 2.28 2.22 2kruA7 PRO 39 HB3 -0.02 0.10 0.12 -0.04 2.02 2.18 2kruA7 PRO 39 HG2 -0.03 -0.05 0.08 -0.04 2.03 2.00 2kruA7 PRO 39 HG3 -0.02 0.07 0.10 -0.04 2.03 2.13 2kruA7 PRO 39 HD2 -0.04 -0.03 0.26 -0.04 3.68 3.83 2kruA7 PRO 39 HD3 -0.04 0.39 0.25 -0.04 3.65 4.21 2kruA7 VAL 40 H -0.07 0.17 -0.01 -0.55 8.24 7.78 2kruA7 VAL 40 HA -0.10 0.29 1.04 -0.75 4.13 4.61 2kruA7 VAL 40 HB -0.06 -0.05 0.10 -0.04 2.12 2.08 2kruA7 VAL 40 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.67 2kruA7 VAL 40 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.80 2kruA7 VAL 41 H -0.34 0.72 0.16 -0.55 8.24 8.23 2kruA7 VAL 41 HA -0.32 0.09 0.69 -0.75 4.13 3.84 2kruA7 VAL 41 HB -1.75 -0.07 0.08 -0.04 2.12 0.35 2kruA7 VAL 41 HG13 -1.08 0.00 -0.16 -0.04 0.97 -0.30 2kruA7 VAL 41 HG23 -0.62 0.03 -0.19 -0.04 0.95 0.12 2kruA7 THR 42 H -0.15 0.22 0.22 -0.55 8.28 8.02 2kruA7 THR 42 HA -0.07 0.12 0.84 -0.75 4.39 4.53 2kruA7 THR 42 HB -0.02 -0.12 0.20 -0.04 4.32 4.34 2kruA7 THR 42 HG23 -0.04 0.06 -0.04 -0.04 1.22 1.16 2kruA7 ALA 43 H 0.01 0.17 0.10 -0.55 8.40 8.14 2kruA7 ALA 43 HA 0.12 0.15 0.37 -0.75 4.34 4.23 2kruA7 ALA 43 HB3 0.06 0.04 0.01 -0.04 1.41 1.48 2kruA7 ASP 44 H 0.02 0.03 -0.18 -0.55 8.40 7.73 2kruA7 ASP 44 HA 0.03 0.15 0.41 -0.75 4.63 4.47 2kruA7 ASP 44 HB2 0.02 0.05 0.08 -0.04 2.71 2.82 2kruA7 ASP 44 HB3 0.01 -0.08 0.09 -0.04 2.70 2.68 2kruA7 VAL 45 H -0.00 -0.02 -0.21 -0.55 8.24 7.45 2kruA7 VAL 45 HA 0.07 0.13 0.38 -0.75 4.13 3.95 2kruA7 VAL 45 HB -0.10 0.01 0.15 -0.04 2.12 2.14 2kruA7 VAL 45 HG13 0.04 0.04 -0.09 -0.04 0.97 0.92 2kruA7 VAL 45 HG23 -0.04 0.04 0.12 -0.04 0.95 1.02 2kruA7 PHE 46 H 0.10 0.45 -0.23 -0.55 8.34 8.10 2kruA7 PHE 46 HA -0.05 0.06 0.36 -0.75 4.62 4.23 2kruA7 PHE 46 HB2 -0.03 -0.03 0.02 -0.04 3.15 3.08 2kruA7 PHE 46 HB3 0.02 0.05 0.12 -0.04 3.06 3.21 2kruA7 PHE 46 HD2 0.17 -0.01 -0.06 -0.04 7.28 7.34 2kruA7 PHE 46 HE2 0.12 0.04 -0.12 -0.04 7.38 7.38 2kruA7 PHE 46 HZ 0.07 0.05 -0.08 -0.04 7.32 7.32 2kruA7 ARG 47 H 0.08 0.53 -0.19 -0.55 8.46 8.32 2kruA7 ARG 47 HA -0.18 0.05 0.41 -0.75 4.34 3.86 2kruA7 ARG 47 HB2 0.05 0.07 0.14 -0.04 1.90 2.12 2kruA7 ARG 47 HB3 0.01 0.04 0.13 -0.04 1.80 1.94 2kruA7 ARG 47 HG2 -0.03 -0.01 -0.08 -0.04 1.67 1.51 2kruA7 ARG 47 HG3 -0.00 0.00 0.03 -0.04 1.67 1.66 2kruA7 ARG 47 HD2 0.01 0.01 -0.03 -0.04 3.22 3.18 2kruA7 ARG 47 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.15 2kruA7 LYS 48 H -0.03 0.59 -0.10 -0.55 8.42 8.33 2kruA7 LYS 48 HA -0.02 0.02 0.40 -0.75 4.32 3.97 2kruA7 LYS 48 HB2 0.10 0.09 0.12 -0.04 1.87 2.14 2kruA7 LYS 48 HB3 0.13 -0.01 0.03 -0.04 1.79 1.90 2kruA7 LYS 48 HG2 0.04 -0.03 0.03 -0.04 1.46 1.45 2kruA7 LYS 48 HG3 0.03 0.18 0.10 -0.04 1.46 1.72 2kruA7 LYS 48 HD2 0.07 0.02 -0.02 -0.04 1.69 1.73 2kruA7 LYS 48 HD3 0.03 -0.05 -0.05 -0.04 1.68 1.57 2kruA7 LYS 48 HE2 0.06 0.01 -0.49 -0.04 2.99 2.52 2kruA7 LYS 48 HE3 0.13 0.06 -0.03 -0.04 2.99 3.10 2kruA7 ALA 49 H -0.28 0.41 -0.39 -0.55 8.40 7.60 2kruA7 ALA 49 HA -1.15 0.05 0.47 -0.75 4.34 2.96 2kruA7 ALA 49 HB3 -0.54 0.05 0.08 -0.04 1.41 0.95 2kruA7 LYS 50 H -0.36 0.46 -0.15 -0.55 8.42 7.81 2kruA7 LYS 50 HA -0.20 0.01 0.33 -0.75 4.32 3.70 2kruA7 LYS 50 HB2 -0.21 0.14 0.14 -0.04 1.87 1.90 2kruA7 LYS 50 HB3 -0.16 -0.03 -0.01 -0.04 1.79 1.55 2kruA7 LYS 50 HG2 -0.48 -0.05 0.01 -0.04 1.46 0.90 2kruA7 LYS 50 HG3 -0.82 0.32 0.10 -0.04 1.46 1.03 2kruA7 LYS 50 HD2 -0.61 -0.04 -0.08 -0.04 1.69 0.92 2kruA7 LYS 50 HD3 -0.23 -0.03 -0.02 -0.04 1.68 1.36 2kruA7 LYS 50 HE2 -0.09 0.02 -0.03 -0.04 2.99 2.84 2kruA7 LYS 50 HE3 -0.10 -0.01 -0.02 -0.04 2.99 2.82 2kruA7 GLU 51 H -0.12 0.43 -0.27 -0.55 8.60 8.09 2kruA7 GLU 51 HA -0.02 0.10 0.41 -0.75 4.29 4.02 2kruA7 GLU 51 HB2 -0.02 0.07 0.10 -0.04 2.09 2.19 2kruA7 GLU 51 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 2kruA7 GLU 51 HG2 -0.05 0.18 0.02 -0.04 2.34 2.45 2kruA7 GLU 51 HG3 -0.03 -0.06 -0.03 -0.04 2.34 2.18 2kruA7 HIS 52 H -0.02 0.49 -0.18 -0.55 8.41 8.15 2kruA7 HIS 52 HA -0.01 0.02 0.44 -0.75 4.63 4.32 2kruA7 HIS 52 HB2 0.01 0.04 0.14 -0.04 3.26 3.41 2kruA7 HIS 52 HB3 -0.23 0.05 0.20 -0.04 3.20 3.18 2kruA7 HIS 52 HD2 0.04 0.01 -0.30 -0.04 6.97 6.68 2kruA7 HIS 52 HE1 0.08 -0.02 -0.01 -0.04 7.75 7.76 2kruA7 LEU 53 H -0.01 0.64 -0.19 -0.55 8.37 8.27 2kruA7 LEU 53 HA 0.06 0.07 0.45 -0.75 4.35 4.17 2kruA7 LEU 53 HB2 -0.04 0.04 0.02 -0.04 1.64 1.62 2kruA7 LEU 53 HB3 0.00 -0.07 0.11 -0.04 1.64 1.64 2kruA7 LEU 53 HG -0.09 0.26 0.05 -0.04 1.64 1.83 2kruA7 LEU 53 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.73 2kruA7 LEU 53 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 2kruA7 GLY 54 H -0.02 0.22 -0.99 -0.55 8.43 7.09 2kruA7 GLY 54 HA2 0.01 0.08 0.31 -0.51 4.01 3.90 2kruA7 GLY 54 HA3 0.00 0.05 0.40 -0.51 4.01 3.95 2kruA7 GLY 55 H -0.02 0.26 -0.84 -0.55 8.43 7.29 2kruA7 GLY 55 HA2 -0.04 -0.04 0.32 -0.51 4.01 3.73 2kruA7 GLY 55 HA3 -0.03 0.10 0.47 -0.51 4.01 4.04 2kruA7 LEU 56 H -0.05 0.68 -0.41 -0.55 8.37 8.05 2kruA7 LEU 56 HA -0.08 0.09 0.86 -0.75 4.35 4.47 2kruA7 LEU 56 HB2 -0.42 -0.05 -0.03 -0.04 1.64 1.10 2kruA7 LEU 56 HB3 -0.41 -0.04 0.10 -0.04 1.64 1.25 2kruA7 LEU 56 HG -0.13 -0.03 0.06 -0.04 1.64 1.50 2kruA7 LEU 56 HD13 -0.27 0.03 0.09 -0.04 0.93 0.74 2kruA7 LEU 56 HD23 -0.04 0.03 -0.02 -0.04 0.89 0.82 2kruA7 GLU 57 H -0.01 0.13 0.01 -0.55 8.60 8.18 2kruA7 GLU 57 HA 0.02 0.21 0.64 -0.75 4.29 4.40 2kruA7 GLU 57 HB2 0.02 0.02 0.03 -0.04 2.09 2.12 2kruA7 GLU 57 HB3 0.04 -0.11 0.10 -0.04 1.99 1.97 2kruA7 GLU 57 HG2 0.00 0.03 -0.20 -0.04 2.34 2.14 2kruA7 GLU 57 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 2kruA7 HIS 58 H 0.05 0.15 0.04 -0.55 8.41 8.11 2kruA7 HIS 58 HA 0.01 0.01 0.39 -0.75 4.63 4.28 2kruA7 HIS 58 HB2 0.02 -0.06 -0.08 -0.04 3.26 3.11 2kruA7 HIS 58 HB3 0.04 0.26 0.36 -0.04 3.20 3.82 2kruA7 HIS 58 HD2 0.11 0.04 -0.13 -0.04 6.97 6.94 2kruA7 HIS 58 HE1 0.05 -0.02 -0.01 -0.04 7.75 7.73 2kruA7 HIS 59 H 0.18 0.80 -0.39 -0.55 8.41 8.45 2kruA7 HIS 59 HA 0.02 -0.00 0.23 -0.75 4.63 4.13 2kruA7 HIS 59 HB2 0.04 -0.05 -0.31 -0.04 3.26 2.89 2kruA7 HIS 59 HB3 0.10 -0.06 -0.29 -0.04 3.20 2.91 2kruA7 HIS 59 HD2 -0.20 0.01 0.03 -0.04 6.97 6.76 2kruA7 HIS 59 HE1 -0.01 -0.03 0.04 -0.04 7.75 7.71 2kruA7 HIS 60 H 0.15 0.13 0.06 -0.55 8.41 8.21 2kruA7 HIS 60 HA -0.06 0.14 0.43 -0.75 4.63 4.39 2kruA7 HIS 60 HB2 -0.03 -0.01 0.16 -0.04 3.26 3.35 2kruA7 HIS 60 HB3 -0.03 -0.04 -0.01 -0.04 3.20 3.08 2kruA7 HIS 60 HD2 -0.06 0.13 0.14 -0.04 6.97 7.14 2kruA7 HIS 60 HE1 -0.07 -0.05 0.02 -0.04 7.75 7.61 2kruA7 HIS 61 H 0.28 0.18 -0.10 -0.55 8.41 8.22 2kruA7 HIS 61 HA 0.11 0.14 0.28 -0.75 4.63 4.41 2kruA7 HIS 61 HB2 0.10 -0.02 -0.14 -0.04 3.26 3.16 2kruA7 HIS 61 HB3 0.08 -0.25 -0.01 -0.04 3.20 2.97 2kruA7 HIS 61 HD2 0.06 -0.05 0.15 -0.04 6.97 7.07 2kruA7 HIS 61 HE1 0.05 -0.03 0.01 -0.04 7.75 7.74 2kruA7 HIS 62 H 0.27 0.18 0.08 -0.55 8.41 8.40 2kruA7 HIS 62 HA -0.11 0.15 0.67 -0.75 4.63 4.58 2kruA7 HIS 62 HB2 0.01 0.03 0.08 -0.04 3.26 3.34 2kruA7 HIS 62 HB3 0.04 -0.02 0.08 -0.04 3.20 3.26 2kruA7 HIS 62 HD2 0.01 0.00 -0.14 -0.04 6.97 6.79 2kruA7 HIS 62 HE1 -0.03 -0.00 0.01 -0.04 7.75 7.68 2kruA7 HIS 63 H 0.14 0.05 -0.13 -0.55 8.41 7.93 2kruA7 HIS 63 HA -0.06 0.18 0.12 -0.75 4.63 4.13 2kruA7 HIS 63 HB2 -0.18 0.16 -0.12 -0.04 3.26 3.09 2kruA7 HIS 63 HB3 -0.01 -0.03 -0.06 -0.04 3.20 3.05 2kruA7 HIS 63 HD2 -0.03 -0.01 0.00 -0.04 6.97 6.88 2kruA7 HIS 63 HE1 -0.03 -0.00 0.00 -0.04 7.75 7.68