============================================================================= 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 1.927 -3.459 -3.991 -99.200 -91.000 TRP6 6 1.020 1.303 -1.388 -3.053 -99.200 -91.000 PHE 19 1.000 11.726 4.965 -7.206 -99.200 -91.000 PHE 20 1.000 12.896 12.529 -4.893 -99.200 -91.000 TYR 32 0.840 -3.190 -1.944 7.304 -99.200 -91.000 PHE 46 1.000 -1.761 3.319 -1.228 -99.200 -91.000 HIS 52 0.900 -2.676 -0.009 11.677 -99.200 -91.000 HIS 58 0.900 2.167 19.552 1.747 -99.200 -91.000 HIS 59 0.900 3.734 22.099 8.179 -99.200 -91.000 HIS 60 0.900 8.011 14.906 5.538 -99.200 -91.000 HIS 61 0.900 7.768 17.472 13.242 -99.200 -91.000 HIS 62 0.900 12.093 17.862 5.815 -99.200 -91.000 HIS 63 0.900 17.138 16.812 14.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kruA14 MET 1 HA 0.05 -0.08 0.16 -0.75 4.52 3.89 2kruA14 MET 1 HB2 0.03 -0.01 0.03 -0.04 2.15 2.16 2kruA14 MET 1 HB3 0.03 -0.03 -0.05 -0.04 2.03 1.94 2kruA14 MET 1 HG2 0.02 -0.01 0.00 -0.04 2.63 2.60 2kruA14 MET 1 HG3 0.03 -0.00 0.02 -0.04 2.56 2.56 2kruA14 MET 1 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 2kruA14 GLY 2 H 0.06 0.10 0.00 -0.55 8.43 8.04 2kruA14 GLY 2 HA2 0.05 -0.04 0.36 -0.51 4.01 3.87 2kruA14 GLY 2 HA3 0.06 0.12 0.60 -0.51 4.01 4.28 2kruA14 GLU 3 H 0.11 0.58 0.12 -0.55 8.60 8.87 2kruA14 GLU 3 HA 0.42 0.09 0.49 -0.75 4.29 4.53 2kruA14 GLU 3 HB2 0.49 -0.12 0.15 -0.04 2.09 2.56 2kruA14 GLU 3 HB3 0.12 0.08 -0.24 -0.04 1.99 1.91 2kruA14 GLU 3 HG2 0.18 0.09 -0.21 -0.04 2.34 2.35 2kruA14 GLU 3 HG3 0.07 -0.03 -0.05 -0.04 2.34 2.29 2kruA14 LEU 4 H 0.62 0.11 0.08 -0.55 8.37 8.63 2kruA14 LEU 4 HA 0.10 0.21 0.67 -0.75 4.35 4.58 2kruA14 LEU 4 HB2 -0.13 -0.10 -0.13 -0.04 1.64 1.23 2kruA14 LEU 4 HB3 -0.06 0.08 0.19 -0.04 1.64 1.80 2kruA14 LEU 4 HG 0.05 0.09 -0.43 -0.04 1.64 1.30 2kruA14 LEU 4 HD13 -0.06 0.01 -0.10 -0.04 0.93 0.74 2kruA14 LEU 4 HD23 0.01 0.02 0.11 -0.04 0.89 0.99 2kruA14 SER 5 H -0.01 0.52 0.25 -0.55 8.46 8.66 2kruA14 SER 5 HA 0.11 0.11 0.73 -0.75 4.49 4.69 2kruA14 SER 5 HB2 -0.03 -0.05 0.25 -0.04 3.95 4.08 2kruA14 SER 5 HB3 0.02 -0.01 0.04 -0.04 3.93 3.94 2kruA14 TRP 6 H 0.33 0.28 0.25 -0.55 7.97 8.28 2kruA14 TRP 6 HA 0.01 0.15 0.86 -0.75 4.62 4.89 2kruA14 TRP 6 HB2 -0.00 0.04 0.16 -0.04 3.23 3.38 2kruA14 TRP 6 HB3 -0.02 -0.01 0.02 -0.04 3.23 3.17 2kruA14 TRP 6 HD1 0.02 0.41 0.01 -0.04 7.22 7.62 2kruA14 TRP 6 HE1 0.04 -0.05 0.07 -0.04 10.20 10.21 2kruA14 TRP 6 HE3 -0.08 -0.13 -0.18 -0.04 7.59 7.16 2kruA14 TRP 6 HZ2 0.10 0.08 0.01 -0.04 7.44 7.59 2kruA14 TRP 6 HZ3 -0.21 0.03 -0.15 -0.04 7.13 6.76 2kruA14 TRP 6 HH2 0.34 0.04 -0.09 -0.04 7.19 7.44 2kruA14 THR 7 H 0.07 0.39 0.26 -0.55 8.28 8.46 2kruA14 THR 7 HA 0.07 0.27 0.72 -0.75 4.39 4.69 2kruA14 THR 7 HB 0.02 -0.11 0.21 -0.04 4.32 4.40 2kruA14 THR 7 HG23 -0.00 0.07 -0.10 -0.04 1.22 1.15 2kruA14 ALA 8 H 0.03 0.20 0.17 -0.55 8.40 8.26 2kruA14 ALA 8 HA 0.03 0.18 0.40 -0.75 4.34 4.19 2kruA14 ALA 8 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 2kruA14 GLU 9 H 0.02 0.06 -0.04 -0.55 8.60 8.09 2kruA14 GLU 9 HA 0.00 0.16 0.32 -0.75 4.29 4.02 2kruA14 GLU 9 HB2 0.01 -0.19 0.09 -0.04 2.09 1.97 2kruA14 GLU 9 HB3 0.01 0.10 0.07 -0.04 1.99 2.14 2kruA14 GLU 9 HG2 0.01 0.05 0.07 -0.04 2.34 2.44 2kruA14 GLU 9 HG3 0.01 0.10 0.06 -0.04 2.34 2.47 2kruA14 ALA 10 H 0.04 -0.02 -0.41 -0.55 8.40 7.46 2kruA14 ALA 10 HA -0.17 0.09 0.27 -0.75 4.34 3.78 2kruA14 ALA 10 HB3 0.15 0.01 -0.05 -0.04 1.41 1.48 2kruA14 GLU 11 H 0.13 0.55 -0.09 -0.55 8.60 8.64 2kruA14 GLU 11 HA -0.10 0.06 0.31 -0.75 4.29 3.81 2kruA14 GLU 11 HB2 0.04 0.10 0.09 -0.04 2.09 2.28 2kruA14 GLU 11 HB3 -0.04 0.02 -0.07 -0.04 1.99 1.86 2kruA14 GLU 11 HG2 0.09 -0.06 -0.04 -0.04 2.34 2.29 2kruA14 GLU 11 HG3 -0.01 0.02 -0.05 -0.04 2.34 2.26 2kruA14 LYS 12 H -0.03 0.46 -0.33 -0.55 8.42 7.97 2kruA14 LYS 12 HA -0.04 0.08 0.49 -0.75 4.32 4.10 2kruA14 LYS 12 HB2 -0.02 0.05 0.14 -0.04 1.87 2.00 2kruA14 LYS 12 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 2kruA14 LYS 12 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.41 2kruA14 LYS 12 HG3 -0.01 0.15 0.06 -0.04 1.46 1.62 2kruA14 LYS 12 HD2 -0.00 -0.04 -0.06 -0.04 1.69 1.55 2kruA14 LYS 12 HD3 -0.00 -0.09 -0.16 -0.04 1.68 1.39 2kruA14 LYS 12 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 2kruA14 LYS 12 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.94 2kruA14 MET 13 H -0.13 0.43 -0.12 -0.55 8.47 8.11 2kruA14 MET 13 HA -0.02 0.08 0.50 -0.75 4.52 4.33 2kruA14 MET 13 HB2 -0.42 0.06 0.14 -0.04 2.15 1.89 2kruA14 MET 13 HB3 0.08 -0.01 0.03 -0.04 2.03 2.10 2kruA14 MET 13 HG2 0.04 -0.01 0.02 -0.04 2.63 2.64 2kruA14 MET 13 HG3 -0.03 0.12 0.10 -0.04 2.56 2.72 2kruA14 MET 13 HE3 0.06 0.00 -0.09 -0.04 2.10 2.04 2kruA14 LEU 14 H -0.30 0.57 -0.14 -0.55 8.37 7.95 2kruA14 LEU 14 HA 0.05 0.05 0.53 -0.75 4.35 4.22 2kruA14 LEU 14 HB2 -0.25 -0.01 0.02 -0.04 1.64 1.35 2kruA14 LEU 14 HB3 -0.25 0.03 0.03 -0.04 1.64 1.41 2kruA14 LEU 14 HG -0.15 0.04 0.00 -0.04 1.64 1.49 2kruA14 LEU 14 HD13 0.24 0.00 0.03 -0.04 0.93 1.16 2kruA14 LEU 14 HD23 -0.87 -0.01 -0.05 -0.04 0.89 -0.08 2kruA14 GLY 15 H -0.08 0.21 -0.64 -0.55 8.43 7.38 2kruA14 GLY 15 HA2 -0.03 0.06 0.55 -0.51 4.01 4.07 2kruA14 GLY 15 HA3 -0.03 0.04 0.31 -0.51 4.01 3.81 2kruA14 LYS 16 H 0.00 0.23 -0.49 -0.55 8.42 7.61 2kruA14 LYS 16 HA 0.02 0.03 0.44 -0.75 4.32 4.07 2kruA14 LYS 16 HB2 0.07 0.16 0.07 -0.04 1.87 2.13 2kruA14 LYS 16 HB3 0.05 -0.08 0.09 -0.04 1.79 1.81 2kruA14 LYS 16 HG2 0.02 -0.05 0.02 -0.04 1.46 1.42 2kruA14 LYS 16 HG3 0.02 0.12 0.16 -0.04 1.46 1.72 2kruA14 LYS 16 HD2 0.07 0.03 0.08 -0.04 1.69 1.83 2kruA14 LYS 16 HD3 0.05 -0.04 0.03 -0.04 1.68 1.67 2kruA14 LYS 16 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 2kruA14 LYS 16 HE3 0.04 -0.04 -0.01 -0.04 2.99 2.94 2kruA14 VAL 17 H 0.05 0.17 -0.63 -0.55 8.24 7.28 2kruA14 VAL 17 HA 0.06 0.09 0.64 -0.75 4.13 4.17 2kruA14 VAL 17 HB 0.07 0.17 0.14 -0.04 2.12 2.45 2kruA14 VAL 17 HG13 0.04 0.00 -0.16 -0.04 0.97 0.82 2kruA14 VAL 17 HG23 0.16 0.00 -0.02 -0.04 0.95 1.05 2kruA14 PRO 18 HA 0.07 0.15 0.47 -0.51 4.44 4.62 2kruA14 PRO 18 HB2 0.24 -0.16 0.02 -0.04 2.28 2.35 2kruA14 PRO 18 HB3 0.16 0.05 0.14 -0.04 2.02 2.33 2kruA14 PRO 18 HG2 0.11 0.00 0.10 -0.04 2.03 2.20 2kruA14 PRO 18 HG3 0.08 0.14 0.10 -0.04 2.03 2.31 2kruA14 PRO 18 HD2 0.06 -0.01 0.20 -0.04 3.68 3.89 2kruA14 PRO 18 HD3 0.05 0.38 0.35 -0.04 3.65 4.40 2kruA14 PHE 19 H 0.06 0.20 0.19 -0.55 8.34 8.24 2kruA14 PHE 19 HA -0.09 0.12 0.23 -0.75 4.62 4.12 2kruA14 PHE 19 HB2 -0.18 0.07 0.17 -0.04 3.15 3.16 2kruA14 PHE 19 HB3 -0.37 0.01 0.07 -0.04 3.06 2.73 2kruA14 PHE 19 HD2 -0.16 0.03 -0.02 -0.04 7.28 7.09 2kruA14 PHE 19 HE2 -0.09 0.02 -0.01 -0.04 7.38 7.27 2kruA14 PHE 19 HZ -0.07 0.02 -0.00 -0.04 7.32 7.23 2kruA14 PHE 20 H -0.09 0.07 -0.28 -0.55 8.34 7.49 2kruA14 PHE 20 HA -0.00 0.09 0.35 -0.75 4.62 4.30 2kruA14 PHE 20 HB2 0.02 -0.02 0.04 -0.04 3.15 3.15 2kruA14 PHE 20 HB3 0.02 0.06 0.02 -0.04 3.06 3.12 2kruA14 PHE 20 HD2 0.05 0.01 0.03 -0.04 7.28 7.33 2kruA14 PHE 20 HE2 0.05 0.03 0.02 -0.04 7.38 7.43 2kruA14 PHE 20 HZ 0.04 0.02 0.02 -0.04 7.32 7.36 2kruA14 VAL 21 H 0.10 0.28 -0.23 -0.55 8.24 7.84 2kruA14 VAL 21 HA -0.01 0.21 0.91 -0.75 4.13 4.49 2kruA14 VAL 21 HB -0.03 0.01 0.09 -0.04 2.12 2.16 2kruA14 VAL 21 HG13 0.03 0.00 -0.11 -0.04 0.97 0.85 2kruA14 VAL 21 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 2kruA14 ARG 22 H -0.10 0.23 -0.27 -0.55 8.46 7.76 2kruA14 ARG 22 HA -0.03 0.06 0.30 -0.75 4.34 3.92 2kruA14 ARG 22 HB2 -0.04 0.19 -0.32 -0.04 1.90 1.69 2kruA14 ARG 22 HB3 -0.27 -0.02 0.01 -0.04 1.80 1.49 2kruA14 ARG 22 HG2 -0.11 -0.11 -0.06 -0.04 1.67 1.35 2kruA14 ARG 22 HG3 -0.02 0.09 0.02 -0.04 1.67 1.71 2kruA14 ARG 22 HD2 0.07 0.11 -0.07 -0.04 3.22 3.29 2kruA14 ARG 22 HD3 0.08 -0.10 -0.05 -0.04 3.22 3.10 2kruA14 LYS 23 H -0.28 0.28 -0.20 -0.55 8.42 7.66 2kruA14 LYS 23 HA -0.14 0.10 0.48 -0.75 4.32 4.01 2kruA14 LYS 23 HB2 -0.17 0.04 0.03 -0.04 1.87 1.73 2kruA14 LYS 23 HB3 -0.12 0.02 0.03 -0.04 1.79 1.68 2kruA14 LYS 23 HG2 -0.30 0.00 0.03 -0.04 1.46 1.14 2kruA14 LYS 23 HG3 -0.67 0.06 0.06 -0.04 1.46 0.87 2kruA14 LYS 23 HD2 -0.34 -0.01 0.01 -0.04 1.69 1.31 2kruA14 LYS 23 HD3 -0.23 0.04 0.02 -0.04 1.68 1.47 2kruA14 LYS 23 HE2 -0.06 0.00 0.00 -0.04 2.99 2.90 2kruA14 LYS 23 HE3 -0.09 -0.00 0.00 -0.04 2.99 2.86 2kruA14 LYS 24 H -0.07 0.11 -0.40 -0.55 8.42 7.50 2kruA14 LYS 24 HA -0.01 0.06 0.45 -0.75 4.32 4.06 2kruA14 LYS 24 HB2 -0.03 -0.02 0.14 -0.04 1.87 1.92 2kruA14 LYS 24 HB3 -0.03 0.18 0.16 -0.04 1.79 2.06 2kruA14 LYS 24 HG2 -0.03 0.03 0.03 -0.04 1.46 1.45 2kruA14 LYS 24 HG3 -0.02 0.01 -0.09 -0.04 1.46 1.33 2kruA14 LYS 24 HD2 -0.01 0.02 0.02 -0.04 1.69 1.69 2kruA14 LYS 24 HD3 -0.00 -0.04 0.09 -0.04 1.68 1.69 2kruA14 LYS 24 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 2kruA14 LYS 24 HE3 -0.01 0.02 0.03 -0.04 2.99 3.00 2kruA14 VAL 25 H -0.01 0.52 -0.10 -0.55 8.24 8.10 2kruA14 VAL 25 HA 0.03 0.11 0.47 -0.75 4.13 3.98 2kruA14 VAL 25 HB 0.09 0.12 0.13 -0.04 2.12 2.42 2kruA14 VAL 25 HG13 0.16 -0.00 -0.09 -0.04 0.97 0.99 2kruA14 VAL 25 HG23 0.02 0.06 0.00 -0.04 0.95 1.00 2kruA14 ARG 26 H 0.05 0.50 -0.19 -0.55 8.46 8.27 2kruA14 ARG 26 HA 0.41 -0.05 0.41 -0.75 4.34 4.35 2kruA14 ARG 26 HB2 -0.00 0.06 0.23 -0.04 1.90 2.14 2kruA14 ARG 26 HB3 0.12 0.27 0.11 -0.04 1.80 2.25 2kruA14 ARG 26 HG2 -0.17 -0.11 0.06 -0.04 1.67 1.41 2kruA14 ARG 26 HG3 -0.18 0.08 0.06 -0.04 1.67 1.59 2kruA14 ARG 26 HD2 -0.20 -0.02 -0.02 -0.04 3.22 2.95 2kruA14 ARG 26 HD3 -0.16 0.08 0.02 -0.04 3.22 3.12 2kruA14 LYS 27 H 0.06 0.44 -0.28 -0.55 8.42 8.09 2kruA14 LYS 27 HA 0.09 -0.02 0.44 -0.75 4.32 4.07 2kruA14 LYS 27 HB2 0.03 0.01 0.16 -0.04 1.87 2.03 2kruA14 LYS 27 HB3 0.03 0.19 0.18 -0.04 1.79 2.15 2kruA14 LYS 27 HG2 0.04 -0.00 -0.21 -0.04 1.46 1.25 2kruA14 LYS 27 HG3 0.04 -0.07 0.05 -0.04 1.46 1.44 2kruA14 LYS 27 HD2 0.02 0.04 -0.00 -0.04 1.69 1.71 2kruA14 LYS 27 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2kruA14 LYS 27 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2kruA14 LYS 27 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 2kruA14 ASN 28 H 0.07 0.43 -0.20 -0.55 8.53 8.28 2kruA14 ASN 28 HA 0.06 0.03 0.40 -0.75 4.76 4.50 2kruA14 ASN 28 HB2 0.02 0.13 0.22 -0.04 2.88 3.21 2kruA14 ASN 28 HB3 0.01 -0.03 0.04 -0.04 2.79 2.76 2kruA14 ASN 28 HD21 -0.02 0.22 0.08 -0.04 7.03 7.27 2kruA14 ASN 28 HD22 -0.01 -0.09 -0.07 -0.04 7.74 7.53 2kruA14 THR 29 H 0.15 0.63 -0.08 -0.55 8.28 8.42 2kruA14 THR 29 HA 0.11 0.02 0.46 -0.75 4.39 4.22 2kruA14 THR 29 HB 0.01 -0.11 -0.09 -0.04 4.32 4.09 2kruA14 THR 29 HG23 0.18 0.01 -0.03 -0.04 1.22 1.34 2kruA14 ASP 30 H 0.18 0.73 -0.19 -0.55 8.40 8.58 2kruA14 ASP 30 HA 0.06 -0.05 0.31 -0.75 4.63 4.20 2kruA14 ASP 30 HB2 0.18 -0.00 -0.22 -0.04 2.71 2.62 2kruA14 ASP 30 HB3 0.11 0.09 0.10 -0.04 2.70 2.96 2kruA14 ASN 31 H 0.08 0.70 -0.16 -0.55 8.53 8.60 2kruA14 ASN 31 HA 0.04 0.03 0.38 -0.75 4.76 4.46 2kruA14 ASN 31 HB2 0.08 0.12 0.15 -0.04 2.88 3.20 2kruA14 ASN 31 HB3 0.07 -0.05 -0.01 -0.04 2.79 2.76 2kruA14 ASN 31 HD21 0.05 -0.01 -0.07 -0.04 7.03 6.96 2kruA14 ASN 31 HD22 0.04 -0.08 -0.03 -0.04 7.74 7.63 2kruA14 TYR 32 H 0.14 0.35 -0.44 -0.55 8.29 7.79 2kruA14 TYR 32 HA -0.07 0.06 0.35 -0.75 4.56 4.15 2kruA14 TYR 32 HB2 -0.03 0.11 0.09 -0.04 3.06 3.19 2kruA14 TYR 32 HB3 -0.07 -0.00 0.17 -0.04 2.98 3.04 2kruA14 TYR 32 HD2 -0.24 0.02 -0.06 -0.04 7.15 6.82 2kruA14 TYR 32 HE2 -0.55 -0.02 -0.04 -0.04 6.85 6.20 2kruA14 ALA 33 H 0.00 0.83 -0.01 -0.55 8.40 8.67 2kruA14 ALA 33 HA -0.26 -0.07 0.41 -0.75 4.34 3.66 2kruA14 ALA 33 HB3 -0.12 0.05 0.03 -0.04 1.41 1.33 2kruA14 ARG 34 H -0.07 0.52 -0.21 -0.55 8.46 8.15 2kruA14 ARG 34 HA -0.07 0.00 0.33 -0.75 4.34 3.84 2kruA14 ARG 34 HB2 -0.02 0.10 0.01 -0.04 1.90 1.94 2kruA14 ARG 34 HB3 -0.03 -0.06 0.05 -0.04 1.80 1.72 2kruA14 ARG 34 HG2 -0.03 -0.08 -0.02 -0.04 1.67 1.50 2kruA14 ARG 34 HG3 -0.02 0.31 0.11 -0.04 1.67 2.04 2kruA14 ARG 34 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 2kruA14 ARG 34 HD3 -0.00 -0.08 -0.02 -0.04 3.22 3.07 2kruA14 GLU 35 H -0.13 0.20 -0.70 -0.55 8.60 7.42 2kruA14 GLU 35 HA -0.06 0.03 0.46 -0.75 4.29 3.97 2kruA14 GLU 35 HB2 -0.03 0.28 0.18 -0.04 2.09 2.48 2kruA14 GLU 35 HB3 -0.23 0.10 0.18 -0.04 1.99 2.00 2kruA14 GLU 35 HG2 -0.06 -0.04 -0.07 -0.04 2.34 2.13 2kruA14 GLU 35 HG3 0.00 -0.04 0.07 -0.04 2.34 2.32 2kruA14 ILE 36 H -0.30 0.35 -0.15 -0.55 8.25 7.60 2kruA14 ILE 36 HA -0.16 0.17 0.81 -0.75 4.18 4.24 2kruA14 ILE 36 HB -0.22 -0.07 0.10 -0.04 1.89 1.66 2kruA14 ILE 36 HG12 -0.61 0.32 0.17 -0.04 1.49 1.33 2kruA14 ILE 36 HG13 -0.27 -0.06 -0.09 -0.04 1.21 0.75 2kruA14 ILE 36 HG23 -0.45 0.00 -0.06 -0.04 0.93 0.39 2kruA14 ILE 36 HD13 -0.44 -0.05 -0.04 -0.04 0.88 0.30 2kruA14 GLY 37 H -0.15 0.30 -0.09 -0.55 8.43 7.95 2kruA14 GLY 37 HA2 -0.07 0.04 0.20 -0.51 4.01 3.67 2kruA14 GLY 37 HA3 -0.08 0.13 0.68 -0.51 4.01 4.23 2kruA14 GLU 38 H -0.14 0.67 0.16 -0.55 8.60 8.74 2kruA14 GLU 38 HA -0.08 0.15 0.79 -0.75 4.29 4.39 2kruA14 GLU 38 HB2 -0.15 -0.04 0.18 -0.04 2.09 2.03 2kruA14 GLU 38 HB3 -0.11 0.08 0.06 -0.04 1.99 1.98 2kruA14 GLU 38 HG2 -0.15 0.06 -0.15 -0.04 2.34 2.06 2kruA14 GLU 38 HG3 -0.12 -0.11 0.01 -0.04 2.34 2.09 2kruA14 PRO 39 HA -0.05 0.16 0.57 -0.51 4.44 4.61 2kruA14 PRO 39 HB2 -0.03 -0.03 -0.01 -0.04 2.28 2.16 2kruA14 PRO 39 HB3 -0.03 0.06 0.10 -0.04 2.02 2.10 2kruA14 PRO 39 HG2 -0.03 -0.00 0.08 -0.04 2.03 2.04 2kruA14 PRO 39 HG3 -0.04 0.11 0.04 -0.04 2.03 2.10 2kruA14 PRO 39 HD2 -0.05 -0.03 0.27 -0.04 3.68 3.83 2kruA14 PRO 39 HD3 -0.06 0.49 0.39 -0.04 3.65 4.44 2kruA14 VAL 40 H -0.08 0.15 -0.10 -0.55 8.24 7.66 2kruA14 VAL 40 HA -0.10 0.23 0.99 -0.75 4.13 4.49 2kruA14 VAL 40 HB -0.06 -0.05 0.07 -0.04 2.12 2.04 2kruA14 VAL 40 HG13 -0.05 -0.01 -0.21 -0.04 0.97 0.66 2kruA14 VAL 40 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 2kruA14 VAL 41 H -0.30 0.79 0.16 -0.55 8.24 8.33 2kruA14 VAL 41 HA -0.27 0.10 0.79 -0.75 4.13 4.00 2kruA14 VAL 41 HB -1.43 -0.06 0.10 -0.04 2.12 0.68 2kruA14 VAL 41 HG13 -0.84 -0.00 -0.14 -0.04 0.97 -0.06 2kruA14 VAL 41 HG23 -0.61 0.03 -0.20 -0.04 0.95 0.13 2kruA14 THR 42 H -0.11 0.24 0.14 -0.55 8.28 8.00 2kruA14 THR 42 HA -0.04 0.11 0.76 -0.75 4.39 4.46 2kruA14 THR 42 HB -0.01 -0.12 0.20 -0.04 4.32 4.35 2kruA14 THR 42 HG23 -0.03 0.06 -0.07 -0.04 1.22 1.13 2kruA14 ALA 43 H 0.01 0.16 0.14 -0.55 8.40 8.16 2kruA14 ALA 43 HA 0.09 0.16 0.37 -0.75 4.34 4.20 2kruA14 ALA 43 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 2kruA14 ASP 44 H 0.03 0.05 -0.13 -0.55 8.40 7.80 2kruA14 ASP 44 HA 0.04 0.14 0.38 -0.75 4.63 4.45 2kruA14 ASP 44 HB2 0.02 0.02 0.10 -0.04 2.71 2.81 2kruA14 ASP 44 HB3 0.01 -0.06 0.08 -0.04 2.70 2.69 2kruA14 VAL 45 H 0.02 -0.03 -0.23 -0.55 8.24 7.45 2kruA14 VAL 45 HA 0.15 0.13 0.33 -0.75 4.13 3.98 2kruA14 VAL 45 HB -0.05 -0.06 0.16 -0.04 2.12 2.13 2kruA14 VAL 45 HG13 0.03 0.05 -0.09 -0.04 0.97 0.92 2kruA14 VAL 45 HG23 -0.05 0.06 0.12 -0.04 0.95 1.04 2kruA14 PHE 46 H 0.14 0.53 -0.19 -0.55 8.34 8.26 2kruA14 PHE 46 HA -0.02 0.07 0.33 -0.75 4.62 4.23 2kruA14 PHE 46 HB2 -0.04 -0.02 -0.00 -0.04 3.15 3.05 2kruA14 PHE 46 HB3 0.03 0.02 0.04 -0.04 3.06 3.11 2kruA14 PHE 46 HD2 0.15 -0.01 -0.14 -0.04 7.28 7.24 2kruA14 PHE 46 HE2 0.21 0.03 -0.12 -0.04 7.38 7.45 2kruA14 PHE 46 HZ 0.10 0.05 -0.15 -0.04 7.32 7.28 2kruA14 ARG 47 H 0.12 0.41 -0.38 -0.55 8.46 8.07 2kruA14 ARG 47 HA 0.01 0.05 0.43 -0.75 4.34 4.08 2kruA14 ARG 47 HB2 0.09 0.16 0.14 -0.04 1.90 2.25 2kruA14 ARG 47 HB3 0.04 0.04 0.13 -0.04 1.80 1.96 2kruA14 ARG 47 HG2 0.01 -0.00 -0.06 -0.04 1.67 1.58 2kruA14 ARG 47 HG3 0.06 -0.01 0.03 -0.04 1.67 1.71 2kruA14 ARG 47 HD2 0.05 -0.05 -0.04 -0.04 3.22 3.14 2kruA14 ARG 47 HD3 0.03 0.00 -0.03 -0.04 3.22 3.17 2kruA14 LYS 48 H -0.00 0.59 -0.01 -0.55 8.42 8.44 2kruA14 LYS 48 HA -0.07 0.03 0.44 -0.75 4.32 3.97 2kruA14 LYS 48 HB2 0.12 0.08 0.11 -0.04 1.87 2.14 2kruA14 LYS 48 HB3 0.01 -0.01 0.02 -0.04 1.79 1.78 2kruA14 LYS 48 HG2 0.03 -0.04 0.03 -0.04 1.46 1.44 2kruA14 LYS 48 HG3 0.06 0.11 0.03 -0.04 1.46 1.62 2kruA14 LYS 48 HD2 0.14 0.02 -0.03 -0.04 1.69 1.78 2kruA14 LYS 48 HD3 0.08 0.01 -0.00 -0.04 1.68 1.73 2kruA14 LYS 48 HE2 0.04 0.02 -0.02 -0.04 2.99 2.99 2kruA14 LYS 48 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2kruA14 ALA 49 H -0.28 0.48 -0.34 -0.55 8.40 7.71 2kruA14 ALA 49 HA -0.92 0.04 0.33 -0.75 4.34 3.05 2kruA14 ALA 49 HB3 -0.29 0.06 0.03 -0.04 1.41 1.17 2kruA14 LYS 50 H -0.26 0.36 -0.54 -0.55 8.42 7.43 2kruA14 LYS 50 HA -0.18 -0.04 0.49 -0.75 4.32 3.83 2kruA14 LYS 50 HB2 -0.13 0.25 0.15 -0.04 1.87 2.10 2kruA14 LYS 50 HB3 -0.10 -0.04 -0.02 -0.04 1.79 1.59 2kruA14 LYS 50 HG2 -0.21 -0.09 -0.02 -0.04 1.46 1.10 2kruA14 LYS 50 HG3 -0.43 0.19 0.05 -0.04 1.46 1.23 2kruA14 LYS 50 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.62 2kruA14 LYS 50 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.58 2kruA14 LYS 50 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.88 2kruA14 LYS 50 HE3 0.15 -0.03 -0.04 -0.04 2.99 3.03 2kruA14 GLU 51 H -0.13 0.25 -0.16 -0.55 8.60 8.02 2kruA14 GLU 51 HA -0.05 0.09 0.47 -0.75 4.29 4.04 2kruA14 GLU 51 HB2 -0.04 -0.04 0.08 -0.04 2.09 2.05 2kruA14 GLU 51 HB3 -0.05 0.06 0.16 -0.04 1.99 2.13 2kruA14 GLU 51 HG2 -0.01 0.05 -0.22 -0.04 2.34 2.11 2kruA14 GLU 51 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.28 2kruA14 HIS 52 H -0.10 0.62 -0.01 -0.55 8.41 8.37 2kruA14 HIS 52 HA -0.07 0.03 0.34 -0.75 4.63 4.18 2kruA14 HIS 52 HB2 -0.20 -0.04 0.05 -0.04 3.26 3.03 2kruA14 HIS 52 HB3 -0.51 -0.01 0.00 -0.04 3.20 2.64 2kruA14 HIS 52 HD2 0.04 0.01 -0.16 -0.04 6.97 6.82 2kruA14 HIS 52 HE1 0.09 -0.02 -0.01 -0.04 7.75 7.76 2kruA14 LEU 53 H -0.11 0.12 -0.64 -0.55 8.37 7.20 2kruA14 LEU 53 HA -0.07 0.12 0.82 -0.75 4.35 4.47 2kruA14 LEU 53 HB2 -0.09 0.07 0.21 -0.04 1.64 1.80 2kruA14 LEU 53 HB3 -0.03 -0.04 0.00 -0.04 1.64 1.53 2kruA14 LEU 53 HG 0.15 -0.14 -0.57 -0.04 1.64 1.05 2kruA14 LEU 53 HD13 0.05 -0.05 -0.04 -0.04 0.93 0.85 2kruA14 LEU 53 HD23 0.09 0.01 -0.03 -0.04 0.89 0.91 2kruA14 GLY 54 H -0.12 0.50 0.30 -0.55 8.43 8.56 2kruA14 GLY 54 HA2 -0.11 -0.05 0.40 -0.51 4.01 3.75 2kruA14 GLY 54 HA3 -0.07 0.16 0.90 -0.51 4.01 4.50 2kruA14 GLY 55 H -0.06 0.08 -0.01 -0.55 8.43 7.89 2kruA14 GLY 55 HA2 -0.06 0.14 0.42 -0.51 4.01 4.00 2kruA14 GLY 55 HA3 -0.05 0.02 0.31 -0.51 4.01 3.78 2kruA14 LEU 56 H -0.05 0.21 0.01 -0.55 8.37 7.99 2kruA14 LEU 56 HA -0.20 0.15 0.74 -0.75 4.35 4.29 2kruA14 LEU 56 HB2 -0.10 0.03 -0.15 -0.04 1.64 1.38 2kruA14 LEU 56 HB3 -0.05 0.04 0.19 -0.04 1.64 1.78 2kruA14 LEU 56 HG -0.45 0.09 0.09 -0.04 1.64 1.32 2kruA14 LEU 56 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 2kruA14 LEU 56 HD23 -0.00 -0.07 -0.05 -0.04 0.89 0.72 2kruA14 GLU 57 H -0.04 0.23 0.01 -0.55 8.60 8.26 2kruA14 GLU 57 HA 0.03 0.14 0.53 -0.75 4.29 4.23 2kruA14 GLU 57 HB2 0.02 0.02 0.05 -0.04 2.09 2.13 2kruA14 GLU 57 HB3 0.03 0.07 0.17 -0.04 1.99 2.22 2kruA14 GLU 57 HG2 -0.01 0.09 0.03 -0.04 2.34 2.41 2kruA14 GLU 57 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 2kruA14 HIS 58 H 0.08 -0.09 -0.62 -0.55 8.41 7.23 2kruA14 HIS 58 HA 0.11 -0.08 0.32 -0.75 4.63 4.23 2kruA14 HIS 58 HB2 0.04 0.01 -0.22 -0.04 3.26 3.05 2kruA14 HIS 58 HB3 0.05 0.21 0.26 -0.04 3.20 3.67 2kruA14 HIS 58 HD2 0.03 0.02 -0.01 -0.04 6.97 6.97 2kruA14 HIS 58 HE1 0.06 -0.01 0.02 -0.04 7.75 7.78 2kruA14 HIS 59 H 0.46 0.09 0.12 -0.55 8.41 8.53 2kruA14 HIS 59 HA 0.10 0.02 0.30 -0.75 4.63 4.29 2kruA14 HIS 59 HB2 -0.04 -0.06 -0.20 -0.04 3.26 2.92 2kruA14 HIS 59 HB3 -0.02 0.25 0.16 -0.04 3.20 3.54 2kruA14 HIS 59 HD2 0.01 -0.03 0.02 -0.04 6.97 6.92 2kruA14 HIS 59 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.67 2kruA14 HIS 60 H 0.16 -0.08 -0.11 -0.55 8.41 7.83 2kruA14 HIS 60 HA -0.20 0.18 0.50 -0.75 4.63 4.35 2kruA14 HIS 60 HB2 -0.10 0.06 0.07 -0.04 3.26 3.24 2kruA14 HIS 60 HB3 -0.06 -0.13 -0.07 -0.04 3.20 2.90 2kruA14 HIS 60 HD2 -0.17 0.19 -0.03 -0.04 6.97 6.91 2kruA14 HIS 60 HE1 -0.08 -0.04 -0.01 -0.04 7.75 7.59 2kruA14 HIS 61 H -0.13 0.11 0.12 -0.55 8.41 7.96 2kruA14 HIS 61 HA -0.14 0.04 0.43 -0.75 4.63 4.21 2kruA14 HIS 61 HB2 -0.02 0.02 0.04 -0.04 3.26 3.26 2kruA14 HIS 61 HB3 -0.02 0.01 -0.05 -0.04 3.20 3.09 2kruA14 HIS 61 HD2 -0.06 -0.02 -0.00 -0.04 6.97 6.84 2kruA14 HIS 61 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2kruA14 HIS 62 H 0.13 0.03 0.17 -0.55 8.41 8.20 2kruA14 HIS 62 HA 0.02 0.24 0.87 -0.75 4.63 5.01 2kruA14 HIS 62 HB2 -0.02 -0.11 0.13 -0.04 3.26 3.22 2kruA14 HIS 62 HB3 -0.00 0.02 0.03 -0.04 3.20 3.20 2kruA14 HIS 62 HD2 -0.17 -0.00 -0.01 -0.04 6.97 6.74 2kruA14 HIS 62 HE1 -0.10 -0.04 -0.03 -0.04 7.75 7.54 2kruA14 HIS 63 H 0.16 0.02 0.09 -0.55 8.41 8.14 2kruA14 HIS 63 HA -0.00 0.13 0.05 -0.75 4.63 4.05 2kruA14 HIS 63 HB2 0.03 0.26 0.17 -0.04 3.26 3.67 2kruA14 HIS 63 HB3 0.02 -0.03 -0.04 -0.04 3.20 3.10 2kruA14 HIS 63 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 2kruA14 HIS 63 HE1 -0.02 0.00 0.01 -0.04 7.75 7.70