============================================================================= 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 2.012 -3.680 -3.323 -99.200 -91.000 TRP6 6 1.020 1.588 -1.425 -2.790 -99.200 -91.000 PHE 19 1.000 10.686 10.275 -8.962 -99.200 -91.000 PHE 20 1.000 12.016 12.612 -5.737 -99.200 -91.000 TYR 32 0.840 -2.421 -1.670 7.831 -99.200 -91.000 PHE 46 1.000 -1.276 3.359 -0.684 -99.200 -91.000 HIS 52 0.900 -2.719 0.742 12.124 -99.200 -91.000 HIS 58 0.900 -10.320 16.091 11.547 -99.200 -91.000 HIS 59 0.900 -17.135 8.816 10.584 -99.200 -91.000 HIS 60 0.900 -14.343 8.832 2.779 -99.200 -91.000 HIS 61 0.900 -18.657 13.235 5.108 -99.200 -91.000 HIS 62 0.900 -21.985 7.379 -0.197 -99.200 -91.000 HIS 63 0.900 -18.112 14.973 -0.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kruA6 MET 1 HA 0.02 -0.08 0.20 -0.75 4.52 3.90 2kruA6 MET 1 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 2kruA6 MET 1 HB3 0.01 -0.02 0.08 -0.04 2.03 2.06 2kruA6 MET 1 HG2 0.01 -0.01 -0.03 -0.04 2.63 2.55 2kruA6 MET 1 HG3 0.01 0.02 -0.24 -0.04 2.56 2.31 2kruA6 MET 1 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 2kruA6 GLY 2 H 0.02 0.14 -0.04 -0.55 8.43 8.00 2kruA6 GLY 2 HA2 0.02 -0.02 0.34 -0.51 4.01 3.85 2kruA6 GLY 2 HA3 0.02 0.20 0.94 -0.51 4.01 4.66 2kruA6 GLU 3 H 0.04 0.23 -0.11 -0.55 8.60 8.20 2kruA6 GLU 3 HA 0.08 0.12 0.82 -0.75 4.29 4.56 2kruA6 GLU 3 HB2 0.05 0.02 0.04 -0.04 2.09 2.16 2kruA6 GLU 3 HB3 0.08 0.04 0.06 -0.04 1.99 2.13 2kruA6 GLU 3 HG2 0.04 0.01 -0.00 -0.04 2.34 2.34 2kruA6 GLU 3 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.26 2kruA6 LEU 4 H 0.18 0.07 0.15 -0.55 8.37 8.23 2kruA6 LEU 4 HA 0.08 0.18 0.61 -0.75 4.35 4.46 2kruA6 LEU 4 HB2 0.23 -0.09 -0.00 -0.04 1.64 1.74 2kruA6 LEU 4 HB3 0.03 0.09 0.01 -0.04 1.64 1.73 2kruA6 LEU 4 HG 0.11 -0.01 0.06 -0.04 1.64 1.76 2kruA6 LEU 4 HD13 0.05 0.03 0.04 -0.04 0.93 1.00 2kruA6 LEU 4 HD23 0.03 0.02 -0.05 -0.04 0.89 0.84 2kruA6 SER 5 H 0.05 0.59 0.29 -0.55 8.46 8.85 2kruA6 SER 5 HA 0.15 0.11 0.60 -0.75 4.49 4.60 2kruA6 SER 5 HB2 0.04 0.07 0.10 -0.04 3.95 4.12 2kruA6 SER 5 HB3 0.02 -0.08 0.21 -0.04 3.93 4.04 2kruA6 TRP 6 H 0.36 0.26 0.22 -0.55 7.97 8.26 2kruA6 TRP 6 HA 0.03 0.08 0.88 -0.75 4.62 4.85 2kruA6 TRP 6 HB2 0.01 0.04 0.14 -0.04 3.23 3.38 2kruA6 TRP 6 HB3 0.01 0.01 -0.02 -0.04 3.23 3.19 2kruA6 TRP 6 HD1 0.03 0.25 -0.23 -0.04 7.22 7.23 2kruA6 TRP 6 HE1 0.06 0.03 -0.07 -0.04 10.20 10.17 2kruA6 TRP 6 HE3 0.00 -0.06 -0.20 -0.04 7.59 7.29 2kruA6 TRP 6 HZ2 0.12 0.07 0.03 -0.04 7.44 7.62 2kruA6 TRP 6 HZ3 0.00 0.06 -0.14 -0.04 7.13 7.01 2kruA6 TRP 6 HH2 0.44 0.02 -0.08 -0.04 7.19 7.53 2kruA6 THR 7 H 0.01 0.46 0.29 -0.55 8.28 8.49 2kruA6 THR 7 HA 0.06 0.23 0.64 -0.75 4.39 4.57 2kruA6 THR 7 HB 0.01 -0.15 0.21 -0.04 4.32 4.35 2kruA6 THR 7 HG23 -0.02 0.06 -0.07 -0.04 1.22 1.15 2kruA6 ALA 8 H 0.03 0.22 0.19 -0.55 8.40 8.30 2kruA6 ALA 8 HA 0.05 0.18 0.47 -0.75 4.34 4.28 2kruA6 ALA 8 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 2kruA6 GLU 9 H 0.01 0.05 -0.11 -0.55 8.60 8.00 2kruA6 GLU 9 HA -0.02 0.20 0.47 -0.75 4.29 4.20 2kruA6 GLU 9 HB2 -0.02 -0.15 0.11 -0.04 2.09 1.99 2kruA6 GLU 9 HB3 -0.03 0.06 0.06 -0.04 1.99 2.05 2kruA6 GLU 9 HG2 -0.01 0.11 0.03 -0.04 2.34 2.42 2kruA6 GLU 9 HG3 -0.01 -0.04 0.08 -0.04 2.34 2.34 2kruA6 ALA 10 H 0.01 0.05 -0.29 -0.55 8.40 7.62 2kruA6 ALA 10 HA -0.13 0.05 0.30 -0.75 4.34 3.81 2kruA6 ALA 10 HB3 -0.05 0.07 -0.04 -0.04 1.41 1.35 2kruA6 GLU 11 H 0.13 0.38 -0.34 -0.55 8.60 8.22 2kruA6 GLU 11 HA 0.08 0.05 0.40 -0.75 4.29 4.06 2kruA6 GLU 11 HB2 0.05 0.11 0.12 -0.04 2.09 2.33 2kruA6 GLU 11 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 2kruA6 GLU 11 HG2 0.17 0.04 -0.05 -0.04 2.34 2.45 2kruA6 GLU 11 HG3 0.04 0.01 -0.03 -0.04 2.34 2.31 2kruA6 LYS 12 H -0.02 0.27 -0.36 -0.55 8.42 7.76 2kruA6 LYS 12 HA -0.03 0.07 0.39 -0.75 4.32 3.99 2kruA6 LYS 12 HB2 -0.04 0.13 0.17 -0.04 1.87 2.08 2kruA6 LYS 12 HB3 -0.03 -0.01 0.03 -0.04 1.79 1.75 2kruA6 LYS 12 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 2kruA6 LYS 12 HG3 -0.01 0.35 0.17 -0.04 1.46 1.93 2kruA6 LYS 12 HD2 -0.02 -0.09 0.04 -0.04 1.69 1.58 2kruA6 LYS 12 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 2kruA6 LYS 12 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.94 2kruA6 LYS 12 HE3 -0.00 -0.08 -0.22 -0.04 2.99 2.64 2kruA6 MET 13 H -0.17 0.29 -0.32 -0.55 8.47 7.73 2kruA6 MET 13 HA -0.13 0.12 0.51 -0.75 4.52 4.27 2kruA6 MET 13 HB2 -0.84 0.04 0.12 -0.04 2.15 1.43 2kruA6 MET 13 HB3 -0.36 0.01 0.01 -0.04 2.03 1.64 2kruA6 MET 13 HG2 -0.08 0.02 -0.02 -0.04 2.63 2.52 2kruA6 MET 13 HG3 -0.13 0.17 0.07 -0.04 2.56 2.63 2kruA6 MET 13 HE3 0.19 0.03 -0.07 -0.04 2.10 2.22 2kruA6 LEU 14 H -0.34 0.65 0.03 -0.55 8.37 8.16 2kruA6 LEU 14 HA -0.00 0.04 0.44 -0.75 4.35 4.07 2kruA6 LEU 14 HB2 0.19 -0.02 0.06 -0.04 1.64 1.83 2kruA6 LEU 14 HB3 0.00 0.02 0.07 -0.04 1.64 1.69 2kruA6 LEU 14 HG -0.01 0.02 -0.09 -0.04 1.64 1.52 2kruA6 LEU 14 HD13 0.33 0.02 0.05 -0.04 0.93 1.29 2kruA6 LEU 14 HD23 -0.47 -0.01 -0.07 -0.04 0.89 0.31 2kruA6 GLY 15 H -0.06 0.43 -0.43 -0.55 8.43 7.83 2kruA6 GLY 15 HA2 -0.00 0.03 0.42 -0.51 4.01 3.95 2kruA6 GLY 15 HA3 -0.02 0.05 0.27 -0.51 4.01 3.81 2kruA6 LYS 16 H -0.02 0.23 -0.61 -0.55 8.42 7.47 2kruA6 LYS 16 HA 0.03 0.04 0.53 -0.75 4.32 4.16 2kruA6 LYS 16 HB2 0.03 0.18 0.09 -0.04 1.87 2.12 2kruA6 LYS 16 HB3 0.03 -0.08 0.07 -0.04 1.79 1.76 2kruA6 LYS 16 HG2 -0.02 0.31 0.18 -0.04 1.46 1.89 2kruA6 LYS 16 HG3 0.00 -0.10 0.06 -0.04 1.46 1.39 2kruA6 LYS 16 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 2kruA6 LYS 16 HD3 0.01 0.02 -0.06 -0.04 1.68 1.60 2kruA6 LYS 16 HE2 -0.00 -0.06 -0.00 -0.04 2.99 2.89 2kruA6 LYS 16 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.89 2kruA6 VAL 17 H 0.05 0.21 -0.45 -0.55 8.24 7.51 2kruA6 VAL 17 HA 0.07 0.09 0.59 -0.75 4.13 4.13 2kruA6 VAL 17 HB 0.10 0.19 0.12 -0.04 2.12 2.49 2kruA6 VAL 17 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.88 2kruA6 VAL 17 HG23 0.18 0.00 0.01 -0.04 0.95 1.10 2kruA6 PRO 18 HA 0.06 0.09 0.44 -0.51 4.44 4.53 2kruA6 PRO 18 HB2 0.23 -0.16 0.05 -0.04 2.28 2.35 2kruA6 PRO 18 HB3 0.14 0.10 0.14 -0.04 2.02 2.36 2kruA6 PRO 18 HG2 0.06 -0.06 0.11 -0.04 2.03 2.10 2kruA6 PRO 18 HG3 0.05 0.09 0.10 -0.04 2.03 2.23 2kruA6 PRO 18 HD2 0.06 0.07 0.24 -0.04 3.68 4.01 2kruA6 PRO 18 HD3 0.06 0.24 0.21 -0.04 3.65 4.12 2kruA6 PHE 19 H -0.02 0.22 0.21 -0.55 8.34 8.21 2kruA6 PHE 19 HA -0.09 0.11 0.30 -0.75 4.62 4.19 2kruA6 PHE 19 HB2 -0.18 0.01 0.12 -0.04 3.15 3.06 2kruA6 PHE 19 HB3 -0.15 0.10 0.16 -0.04 3.06 3.13 2kruA6 PHE 19 HD2 -0.28 0.03 -0.04 -0.04 7.28 6.96 2kruA6 PHE 19 HE2 -0.31 0.02 -0.00 -0.04 7.38 7.05 2kruA6 PHE 19 HZ -0.30 0.02 0.00 -0.04 7.32 7.00 2kruA6 PHE 20 H -0.67 0.04 -0.60 -0.55 8.34 6.55 2kruA6 PHE 20 HA -0.15 0.10 0.44 -0.75 4.62 4.26 2kruA6 PHE 20 HB2 -0.20 0.02 0.00 -0.04 3.15 2.92 2kruA6 PHE 20 HB3 -0.16 0.04 0.04 -0.04 3.06 2.94 2kruA6 PHE 20 HD2 -0.29 -0.00 0.01 -0.04 7.28 6.96 2kruA6 PHE 20 HE2 -0.20 0.03 0.01 -0.04 7.38 7.18 2kruA6 PHE 20 HZ -0.12 0.03 0.01 -0.04 7.32 7.20 2kruA6 VAL 21 H 0.05 0.58 -0.16 -0.55 8.24 8.16 2kruA6 VAL 21 HA 0.04 0.20 0.87 -0.75 4.13 4.50 2kruA6 VAL 21 HB 0.03 -0.05 0.14 -0.04 2.12 2.21 2kruA6 VAL 21 HG13 0.03 0.01 -0.14 -0.04 0.97 0.82 2kruA6 VAL 21 HG23 0.05 0.02 -0.05 -0.04 0.95 0.92 2kruA6 ARG 22 H 0.03 0.26 -0.20 -0.55 8.46 8.00 2kruA6 ARG 22 HA 0.06 0.09 0.36 -0.75 4.34 4.09 2kruA6 ARG 22 HB2 0.01 0.04 0.06 -0.04 1.90 1.97 2kruA6 ARG 22 HB3 -0.02 -0.02 -0.04 -0.04 1.80 1.67 2kruA6 ARG 22 HG2 0.05 0.13 -0.11 -0.04 1.67 1.69 2kruA6 ARG 22 HG3 0.05 -0.03 -0.49 -0.04 1.67 1.15 2kruA6 ARG 22 HD2 0.06 0.11 -0.03 -0.04 3.22 3.32 2kruA6 ARG 22 HD3 0.03 -0.09 -0.01 -0.04 3.22 3.10 2kruA6 LYS 23 H 0.01 0.22 -0.31 -0.55 8.42 7.78 2kruA6 LYS 23 HA -0.05 0.09 0.35 -0.75 4.32 3.95 2kruA6 LYS 23 HB2 0.00 0.05 -0.01 -0.04 1.87 1.88 2kruA6 LYS 23 HB3 -0.02 0.03 0.03 -0.04 1.79 1.80 2kruA6 LYS 23 HG2 -0.01 0.03 0.01 -0.04 1.46 1.46 2kruA6 LYS 23 HG3 -0.01 0.05 0.01 -0.04 1.46 1.46 2kruA6 LYS 23 HD2 -0.07 0.02 -0.02 -0.04 1.69 1.59 2kruA6 LYS 23 HD3 -0.09 -0.06 -0.15 -0.04 1.68 1.34 2kruA6 LYS 23 HE2 -0.09 0.00 -0.04 -0.04 2.99 2.82 2kruA6 LYS 23 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 2kruA6 LYS 24 H 0.03 0.16 -0.41 -0.55 8.42 7.64 2kruA6 LYS 24 HA 0.03 0.11 0.54 -0.75 4.32 4.24 2kruA6 LYS 24 HB2 0.03 0.15 0.16 -0.04 1.87 2.18 2kruA6 LYS 24 HB3 0.02 0.01 0.03 -0.04 1.79 1.82 2kruA6 LYS 24 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 2kruA6 LYS 24 HG3 0.03 -0.04 0.07 -0.04 1.46 1.48 2kruA6 LYS 24 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 2kruA6 LYS 24 HD3 0.02 -0.00 0.05 -0.04 1.68 1.70 2kruA6 LYS 24 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2kruA6 LYS 24 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 2kruA6 VAL 25 H 0.06 0.55 -0.03 -0.55 8.24 8.27 2kruA6 VAL 25 HA 0.06 0.07 0.47 -0.75 4.13 3.97 2kruA6 VAL 25 HB 0.17 0.09 0.14 -0.04 2.12 2.48 2kruA6 VAL 25 HG13 0.17 -0.01 -0.06 -0.04 0.97 1.03 2kruA6 VAL 25 HG23 0.08 0.07 0.03 -0.04 0.95 1.09 2kruA6 ARG 26 H 0.08 0.68 -0.13 -0.55 8.46 8.53 2kruA6 ARG 26 HA 0.43 -0.01 0.41 -0.75 4.34 4.42 2kruA6 ARG 26 HB2 -0.25 0.07 0.08 -0.04 1.90 1.76 2kruA6 ARG 26 HB3 -0.09 0.07 0.10 -0.04 1.80 1.84 2kruA6 ARG 26 HG2 -0.08 -0.01 -0.14 -0.04 1.67 1.40 2kruA6 ARG 26 HG3 -1.01 -0.06 0.02 -0.04 1.67 0.57 2kruA6 ARG 26 HD2 -0.69 -0.01 -0.05 -0.04 3.22 2.44 2kruA6 ARG 26 HD3 -0.28 0.02 -0.04 -0.04 3.22 2.88 2kruA6 LYS 27 H 0.07 0.35 -0.48 -0.55 8.42 7.81 2kruA6 LYS 27 HA 0.10 0.03 0.51 -0.75 4.32 4.20 2kruA6 LYS 27 HB2 0.04 0.11 0.18 -0.04 1.87 2.15 2kruA6 LYS 27 HB3 0.05 0.13 0.19 -0.04 1.79 2.12 2kruA6 LYS 27 HG2 0.05 -0.01 -0.11 -0.04 1.46 1.35 2kruA6 LYS 27 HG3 0.05 -0.03 0.06 -0.04 1.46 1.50 2kruA6 LYS 27 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 2kruA6 LYS 27 HD3 0.03 0.00 0.00 -0.04 1.68 1.68 2kruA6 LYS 27 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2kruA6 LYS 27 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 2kruA6 ASN 28 H 0.09 0.47 -0.20 -0.55 8.53 8.34 2kruA6 ASN 28 HA 0.07 0.06 0.48 -0.75 4.76 4.61 2kruA6 ASN 28 HB2 0.03 0.12 0.22 -0.04 2.88 3.21 2kruA6 ASN 28 HB3 -0.00 -0.03 0.01 -0.04 2.79 2.73 2kruA6 ASN 28 HD21 0.03 0.49 0.05 -0.04 7.03 7.57 2kruA6 ASN 28 HD22 0.02 -0.07 -0.03 -0.04 7.74 7.63 2kruA6 THR 29 H 0.17 0.53 -0.15 -0.55 8.28 8.28 2kruA6 THR 29 HA 0.12 0.05 0.56 -0.75 4.39 4.36 2kruA6 THR 29 HB 0.08 -0.06 -0.08 -0.04 4.32 4.21 2kruA6 THR 29 HG23 -0.14 -0.00 -0.03 -0.04 1.22 1.01 2kruA6 ASP 30 H 0.27 0.60 -0.16 -0.55 8.40 8.57 2kruA6 ASP 30 HA 0.22 -0.04 0.45 -0.75 4.63 4.51 2kruA6 ASP 30 HB2 0.25 0.03 0.16 -0.04 2.71 3.11 2kruA6 ASP 30 HB3 0.14 0.14 0.25 -0.04 2.70 3.19 2kruA6 ASN 31 H 0.11 0.46 -0.35 -0.55 8.53 8.21 2kruA6 ASN 31 HA 0.05 0.09 0.62 -0.75 4.76 4.76 2kruA6 ASN 31 HB2 0.08 0.13 0.17 -0.04 2.88 3.23 2kruA6 ASN 31 HB3 0.07 -0.04 0.02 -0.04 2.79 2.79 2kruA6 ASN 31 HD21 0.07 0.58 0.13 -0.04 7.03 7.77 2kruA6 ASN 31 HD22 0.05 -0.09 -0.00 -0.04 7.74 7.66 2kruA6 TYR 32 H 0.16 0.31 -0.18 -0.55 8.29 8.04 2kruA6 TYR 32 HA -0.05 0.06 0.32 -0.75 4.56 4.13 2kruA6 TYR 32 HB2 -0.03 0.12 0.13 -0.04 3.06 3.25 2kruA6 TYR 32 HB3 -0.06 -0.05 0.19 -0.04 2.98 3.02 2kruA6 TYR 32 HD2 -0.13 0.01 -0.05 -0.04 7.15 6.94 2kruA6 TYR 32 HE2 -0.55 -0.01 -0.10 -0.04 6.85 6.14 2kruA6 ALA 33 H 0.03 0.81 -0.06 -0.55 8.40 8.62 2kruA6 ALA 33 HA -0.23 -0.04 0.42 -0.75 4.34 3.73 2kruA6 ALA 33 HB3 -0.08 0.05 0.02 -0.04 1.41 1.36 2kruA6 ARG 34 H -0.05 0.28 -0.43 -0.55 8.46 7.71 2kruA6 ARG 34 HA -0.06 0.04 0.40 -0.75 4.34 3.96 2kruA6 ARG 34 HB2 -0.02 0.16 0.08 -0.04 1.90 2.08 2kruA6 ARG 34 HB3 -0.02 -0.05 0.05 -0.04 1.80 1.74 2kruA6 ARG 34 HG2 -0.00 -0.08 0.01 -0.04 1.67 1.56 2kruA6 ARG 34 HG3 0.01 0.24 0.15 -0.04 1.67 2.02 2kruA6 ARG 34 HD2 0.02 -0.03 0.08 -0.04 3.22 3.25 2kruA6 ARG 34 HD3 0.01 -0.07 0.02 -0.04 3.22 3.14 2kruA6 GLU 35 H -0.13 0.29 -0.31 -0.55 8.60 7.90 2kruA6 GLU 35 HA -0.09 0.03 0.39 -0.75 4.29 3.86 2kruA6 GLU 35 HB2 -0.06 0.03 0.12 -0.04 2.09 2.14 2kruA6 GLU 35 HB3 -0.34 0.17 0.21 -0.04 1.99 2.00 2kruA6 GLU 35 HG2 -0.16 0.00 -0.16 -0.04 2.34 1.98 2kruA6 GLU 35 HG3 -0.05 -0.03 0.04 -0.04 2.34 2.26 2kruA6 ILE 36 H -0.38 0.40 -0.16 -0.55 8.25 7.56 2kruA6 ILE 36 HA -0.21 0.13 0.63 -0.75 4.18 3.98 2kruA6 ILE 36 HB -0.22 -0.05 0.08 -0.04 1.89 1.66 2kruA6 ILE 36 HG12 -0.54 0.26 0.18 -0.04 1.49 1.35 2kruA6 ILE 36 HG13 -0.24 -0.04 -0.05 -0.04 1.21 0.83 2kruA6 ILE 36 HG23 -0.57 0.00 -0.03 -0.04 0.93 0.29 2kruA6 ILE 36 HD13 -0.27 -0.05 -0.03 -0.04 0.88 0.49 2kruA6 GLY 37 H -0.15 0.22 -0.45 -0.55 8.43 7.50 2kruA6 GLY 37 HA2 -0.07 0.06 0.24 -0.51 4.01 3.73 2kruA6 GLY 37 HA3 -0.07 0.08 0.53 -0.51 4.01 4.03 2kruA6 GLU 38 H -0.13 0.63 0.08 -0.55 8.60 8.63 2kruA6 GLU 38 HA -0.07 0.18 0.85 -0.75 4.29 4.50 2kruA6 GLU 38 HB2 -0.13 -0.04 0.12 -0.04 2.09 2.00 2kruA6 GLU 38 HB3 -0.09 -0.00 -0.00 -0.04 1.99 1.85 2kruA6 GLU 38 HG2 -0.11 0.10 -0.28 -0.04 2.34 2.01 2kruA6 GLU 38 HG3 -0.10 -0.10 -0.03 -0.04 2.34 2.06 2kruA6 PRO 39 HA -0.03 0.14 0.54 -0.51 4.44 4.58 2kruA6 PRO 39 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.24 2kruA6 PRO 39 HB3 -0.02 0.08 0.05 -0.04 2.02 2.09 2kruA6 PRO 39 HG2 -0.03 -0.02 0.05 -0.04 2.03 1.99 2kruA6 PRO 39 HG3 -0.02 0.08 0.07 -0.04 2.03 2.11 2kruA6 PRO 39 HD2 -0.05 0.03 0.28 -0.04 3.68 3.90 2kruA6 PRO 39 HD3 -0.04 0.39 0.19 -0.04 3.65 4.15 2kruA6 VAL 40 H -0.06 0.15 -0.12 -0.55 8.24 7.66 2kruA6 VAL 40 HA -0.06 0.32 1.01 -0.75 4.13 4.64 2kruA6 VAL 40 HB -0.05 -0.05 0.11 -0.04 2.12 2.09 2kruA6 VAL 40 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.66 2kruA6 VAL 40 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 2kruA6 VAL 41 H -0.23 0.80 0.17 -0.55 8.24 8.44 2kruA6 VAL 41 HA -0.27 0.06 0.64 -0.75 4.13 3.81 2kruA6 VAL 41 HB -1.25 -0.06 0.15 -0.04 2.12 0.91 2kruA6 VAL 41 HG13 -1.03 -0.02 -0.14 -0.04 0.97 -0.25 2kruA6 VAL 41 HG23 -0.54 0.04 -0.17 -0.04 0.95 0.23 2kruA6 THR 42 H -0.14 0.24 0.25 -0.55 8.28 8.08 2kruA6 THR 42 HA -0.08 0.13 0.85 -0.75 4.39 4.54 2kruA6 THR 42 HB -0.04 -0.11 0.21 -0.04 4.32 4.34 2kruA6 THR 42 HG23 -0.05 0.08 -0.06 -0.04 1.22 1.14 2kruA6 ALA 43 H -0.04 0.20 0.13 -0.55 8.40 8.14 2kruA6 ALA 43 HA -0.01 0.14 0.40 -0.75 4.34 4.12 2kruA6 ALA 43 HB3 -0.02 0.04 0.04 -0.04 1.41 1.43 2kruA6 ASP 44 H -0.02 0.05 -0.21 -0.55 8.40 7.67 2kruA6 ASP 44 HA -0.01 0.16 0.44 -0.75 4.63 4.47 2kruA6 ASP 44 HB2 -0.02 0.03 0.07 -0.04 2.71 2.75 2kruA6 ASP 44 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.66 2kruA6 VAL 45 H -0.03 -0.02 -0.25 -0.55 8.24 7.39 2kruA6 VAL 45 HA 0.02 0.16 0.47 -0.75 4.13 4.02 2kruA6 VAL 45 HB -0.12 0.01 0.19 -0.04 2.12 2.16 2kruA6 VAL 45 HG13 -0.06 0.04 -0.10 -0.04 0.97 0.80 2kruA6 VAL 45 HG23 -0.08 0.07 0.13 -0.04 0.95 1.02 2kruA6 PHE 46 H 0.08 0.44 -0.18 -0.55 8.34 8.12 2kruA6 PHE 46 HA -0.06 0.08 0.42 -0.75 4.62 4.31 2kruA6 PHE 46 HB2 -0.13 0.01 0.06 -0.04 3.15 3.05 2kruA6 PHE 46 HB3 -0.04 0.07 0.03 -0.04 3.06 3.07 2kruA6 PHE 46 HD2 -0.04 -0.01 -0.13 -0.04 7.28 7.07 2kruA6 PHE 46 HE2 0.28 0.04 -0.12 -0.04 7.38 7.54 2kruA6 PHE 46 HZ 0.13 0.04 -0.10 -0.04 7.32 7.35 2kruA6 ARG 47 H 0.10 0.48 -0.23 -0.55 8.46 8.26 2kruA6 ARG 47 HA 0.03 0.04 0.48 -0.75 4.34 4.14 2kruA6 ARG 47 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.96 2kruA6 ARG 47 HB3 -0.00 0.04 0.27 -0.04 1.80 2.07 2kruA6 ARG 47 HG2 -0.04 0.00 -0.47 -0.04 1.67 1.12 2kruA6 ARG 47 HG3 -0.09 -0.02 -0.03 -0.04 1.67 1.50 2kruA6 ARG 47 HD2 -0.07 -0.04 -0.01 -0.04 3.22 3.05 2kruA6 ARG 47 HD3 -0.03 0.05 0.05 -0.04 3.22 3.26 2kruA6 LYS 48 H 0.01 0.56 -0.19 -0.55 8.42 8.25 2kruA6 LYS 48 HA 0.00 0.02 0.31 -0.75 4.32 3.90 2kruA6 LYS 48 HB2 0.05 0.14 0.17 -0.04 1.87 2.19 2kruA6 LYS 48 HB3 0.25 0.06 0.03 -0.04 1.79 2.09 2kruA6 LYS 48 HG2 0.16 0.01 -0.00 -0.04 1.46 1.59 2kruA6 LYS 48 HG3 0.05 -0.03 0.04 -0.04 1.46 1.48 2kruA6 LYS 48 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.62 2kruA6 LYS 48 HD3 0.05 0.03 -0.03 -0.04 1.68 1.69 2kruA6 LYS 48 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2kruA6 LYS 48 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 2kruA6 ALA 49 H -0.10 0.48 -0.30 -0.55 8.40 7.95 2kruA6 ALA 49 HA -1.01 0.05 0.44 -0.75 4.34 3.07 2kruA6 ALA 49 HB3 -0.36 0.03 0.07 -0.04 1.41 1.12 2kruA6 LYS 50 H -0.21 0.52 -0.25 -0.55 8.42 7.92 2kruA6 LYS 50 HA -0.16 0.01 0.38 -0.75 4.32 3.80 2kruA6 LYS 50 HB2 -0.06 0.19 0.22 -0.04 1.87 2.17 2kruA6 LYS 50 HB3 -0.05 -0.04 -0.03 -0.04 1.79 1.63 2kruA6 LYS 50 HG2 -0.08 -0.04 0.01 -0.04 1.46 1.32 2kruA6 LYS 50 HG3 -0.18 0.19 0.07 -0.04 1.46 1.50 2kruA6 LYS 50 HD2 0.11 -0.03 -0.03 -0.04 1.69 1.70 2kruA6 LYS 50 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.66 2kruA6 LYS 50 HE2 0.18 0.00 -0.04 -0.04 2.99 3.10 2kruA6 LYS 50 HE3 0.58 -0.03 -0.08 -0.04 2.99 3.42 2kruA6 GLU 51 H -0.08 0.56 -0.10 -0.55 8.60 8.43 2kruA6 GLU 51 HA -0.04 -0.04 0.40 -0.75 4.29 3.85 2kruA6 GLU 51 HB2 -0.01 0.09 0.12 -0.04 2.09 2.25 2kruA6 GLU 51 HB3 -0.00 -0.00 0.05 -0.04 1.99 1.99 2kruA6 GLU 51 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.27 2kruA6 GLU 51 HG3 -0.04 0.16 0.03 -0.04 2.34 2.45 2kruA6 HIS 52 H -0.08 0.42 -0.37 -0.55 8.41 7.83 2kruA6 HIS 52 HA -0.07 0.06 0.49 -0.75 4.63 4.35 2kruA6 HIS 52 HB2 -0.12 0.00 0.08 -0.04 3.26 3.19 2kruA6 HIS 52 HB3 -0.53 0.03 0.12 -0.04 3.20 2.77 2kruA6 HIS 52 HD2 -0.14 -0.01 -0.11 -0.04 6.97 6.67 2kruA6 HIS 52 HE1 0.07 -0.02 0.01 -0.04 7.75 7.76 2kruA6 LEU 53 H -0.14 0.45 -0.12 -0.55 8.37 8.01 2kruA6 LEU 53 HA -0.15 0.10 0.68 -0.75 4.35 4.23 2kruA6 LEU 53 HB2 -0.14 0.01 0.11 -0.04 1.64 1.59 2kruA6 LEU 53 HB3 -0.09 -0.07 0.00 -0.04 1.64 1.44 2kruA6 LEU 53 HG -0.23 0.11 0.03 -0.04 1.64 1.52 2kruA6 LEU 53 HD13 -0.13 -0.04 -0.08 -0.04 0.93 0.64 2kruA6 LEU 53 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 2kruA6 GLY 54 H -0.10 0.61 0.03 -0.55 8.43 8.43 2kruA6 GLY 54 HA2 -0.06 0.13 0.50 -0.51 4.01 4.06 2kruA6 GLY 54 HA3 -0.06 -0.05 0.33 -0.51 4.01 3.72 2kruA6 GLY 55 H -0.06 0.32 -0.05 -0.55 8.43 8.09 2kruA6 GLY 55 HA2 -0.05 -0.02 0.53 -0.51 4.01 3.96 2kruA6 GLY 55 HA3 -0.04 0.06 0.44 -0.51 4.01 3.96 2kruA6 LEU 56 H -0.06 0.43 0.18 -0.55 8.37 8.36 2kruA6 LEU 56 HA -0.10 0.11 0.31 -0.75 4.35 3.91 2kruA6 LEU 56 HB2 -0.07 -0.03 0.04 -0.04 1.64 1.53 2kruA6 LEU 56 HB3 -0.08 -0.02 0.06 -0.04 1.64 1.55 2kruA6 LEU 56 HG -0.04 0.23 0.01 -0.04 1.64 1.79 2kruA6 LEU 56 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.86 2kruA6 LEU 56 HD23 -0.04 -0.00 -0.14 -0.04 0.89 0.67 2kruA6 GLU 57 H -0.09 -0.01 -0.24 -0.55 8.60 7.71 2kruA6 GLU 57 HA -0.23 0.10 0.57 -0.75 4.29 3.97 2kruA6 GLU 57 HB2 -0.03 -0.00 0.02 -0.04 2.09 2.03 2kruA6 GLU 57 HB3 -0.01 -0.04 -0.05 -0.04 1.99 1.85 2kruA6 GLU 57 HG2 0.03 -0.01 -0.11 -0.04 2.34 2.21 2kruA6 GLU 57 HG3 0.04 0.03 -0.44 -0.04 2.34 1.93 2kruA6 HIS 58 H -0.06 0.13 0.05 -0.55 8.41 7.98 2kruA6 HIS 58 HA 0.06 0.14 0.46 -0.75 4.63 4.54 2kruA6 HIS 58 HB2 0.05 -0.02 0.20 -0.04 3.26 3.45 2kruA6 HIS 58 HB3 0.05 0.00 0.03 -0.04 3.20 3.24 2kruA6 HIS 58 HD2 0.02 0.00 -0.07 -0.04 6.97 6.89 2kruA6 HIS 58 HE1 0.01 -0.05 0.03 -0.04 7.75 7.70 2kruA6 HIS 59 H 0.15 0.26 0.14 -0.55 8.41 8.42 2kruA6 HIS 59 HA 0.09 -0.02 0.35 -0.75 4.63 4.30 2kruA6 HIS 59 HB2 0.08 -0.02 -0.08 -0.04 3.26 3.20 2kruA6 HIS 59 HB3 0.09 0.13 -0.02 -0.04 3.20 3.36 2kruA6 HIS 59 HD2 0.12 -0.06 -0.35 -0.04 6.97 6.63 2kruA6 HIS 59 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.71 2kruA6 HIS 60 H 0.02 0.08 0.00 -0.55 8.41 7.97 2kruA6 HIS 60 HA 0.01 0.06 0.48 -0.75 4.63 4.43 2kruA6 HIS 60 HB2 -0.05 -0.02 0.04 -0.04 3.26 3.19 2kruA6 HIS 60 HB3 -0.08 -0.03 0.07 -0.04 3.20 3.12 2kruA6 HIS 60 HD2 -0.06 -0.03 -0.03 -0.04 6.97 6.80 2kruA6 HIS 60 HE1 -0.11 -0.08 -0.06 -0.04 7.75 7.46 2kruA6 HIS 61 H -0.47 0.16 0.19 -0.55 8.41 7.74 2kruA6 HIS 61 HA 0.09 0.18 0.86 -0.75 4.63 4.99 2kruA6 HIS 61 HB2 0.10 -0.06 0.08 -0.04 3.26 3.35 2kruA6 HIS 61 HB3 0.21 0.07 -0.05 -0.04 3.20 3.39 2kruA6 HIS 61 HD2 0.01 0.30 0.12 -0.04 6.97 7.36 2kruA6 HIS 61 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.64 2kruA6 HIS 62 H 0.27 0.13 0.10 -0.55 8.41 8.37 2kruA6 HIS 62 HA 0.05 0.03 0.38 -0.75 4.63 4.33 2kruA6 HIS 62 HB2 0.08 0.01 0.13 -0.04 3.26 3.44 2kruA6 HIS 62 HB3 0.08 0.01 0.12 -0.04 3.20 3.37 2kruA6 HIS 62 HD2 0.05 0.01 -0.00 -0.04 6.97 6.98 2kruA6 HIS 62 HE1 0.01 0.00 -0.04 -0.04 7.75 7.68 2kruA6 HIS 63 H -0.17 0.19 0.13 -0.55 8.41 8.01 2kruA6 HIS 63 HA 0.01 0.21 0.64 -0.75 4.63 4.75 2kruA6 HIS 63 HB2 -0.38 0.08 -0.28 -0.04 3.26 2.65 2kruA6 HIS 63 HB3 -0.23 -0.00 0.04 -0.04 3.20 2.97 2kruA6 HIS 63 HD2 0.05 0.04 0.01 -0.04 6.97 7.02 2kruA6 HIS 63 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70