============================================================================= 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 1.928 -3.728 -3.377 -99.200 -91.000 TRP6 6 1.020 1.328 -1.514 -2.835 -99.200 -91.000 PHE 19 1.000 12.391 9.964 -7.706 -99.200 -91.000 PHE 20 1.000 11.249 12.417 -2.904 -99.200 -91.000 TYR 32 0.840 -2.329 -1.685 7.863 -99.200 -91.000 PHE 46 1.000 -1.742 3.307 -0.773 -99.200 -91.000 HIS 52 0.900 -2.259 1.102 11.855 -99.200 -91.000 HIS 58 0.900 -9.870 18.273 3.927 -99.200 -91.000 HIS 59 0.900 -12.054 13.050 -2.459 -99.200 -91.000 HIS 60 0.900 -16.928 10.126 4.972 -99.200 -91.000 HIS 61 0.900 -19.980 13.539 -1.877 -99.200 -91.000 HIS 62 0.900 -14.360 8.177 -5.347 -99.200 -91.000 HIS 63 0.900 -22.215 10.000 -6.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kruA1 MET 1 HA 0.02 -0.13 0.24 -0.75 4.52 3.90 2kruA1 MET 1 HB2 0.02 -0.01 0.07 -0.04 2.15 2.18 2kruA1 MET 1 HB3 0.02 0.01 0.14 -0.04 2.03 2.15 2kruA1 MET 1 HG2 0.03 0.04 -0.15 -0.04 2.63 2.51 2kruA1 MET 1 HG3 0.03 -0.03 -0.00 -0.04 2.56 2.52 2kruA1 MET 1 HE3 0.03 0.01 -0.03 -0.04 2.10 2.06 2kruA1 GLY 2 H 0.03 0.08 0.09 -0.55 8.43 8.08 2kruA1 GLY 2 HA2 0.03 0.22 0.74 -0.51 4.01 4.49 2kruA1 GLY 2 HA3 0.03 0.00 0.33 -0.51 4.01 3.86 2kruA1 GLU 3 H 0.05 0.07 0.06 -0.55 8.60 8.23 2kruA1 GLU 3 HA 0.09 0.17 0.90 -0.75 4.29 4.70 2kruA1 GLU 3 HB2 0.08 0.03 0.05 -0.04 2.09 2.21 2kruA1 GLU 3 HB3 0.11 0.01 0.11 -0.04 1.99 2.18 2kruA1 GLU 3 HG2 0.02 0.01 0.00 -0.04 2.34 2.33 2kruA1 GLU 3 HG3 0.04 0.06 -0.13 -0.04 2.34 2.26 2kruA1 LEU 4 H 0.20 0.06 0.13 -0.55 8.37 8.21 2kruA1 LEU 4 HA 0.07 0.18 0.69 -0.75 4.35 4.54 2kruA1 LEU 4 HB2 0.14 -0.10 0.03 -0.04 1.64 1.67 2kruA1 LEU 4 HB3 0.00 0.15 0.15 -0.04 1.64 1.90 2kruA1 LEU 4 HG 0.09 -0.04 0.05 -0.04 1.64 1.70 2kruA1 LEU 4 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 2kruA1 LEU 4 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2kruA1 SER 5 H 0.03 0.68 0.35 -0.55 8.46 8.98 2kruA1 SER 5 HA 0.13 0.13 0.75 -0.75 4.49 4.75 2kruA1 SER 5 HB2 -0.00 -0.10 0.15 -0.04 3.95 3.96 2kruA1 SER 5 HB3 0.04 -0.01 0.01 -0.04 3.93 3.93 2kruA1 TRP 6 H 0.30 0.24 0.18 -0.55 7.97 8.14 2kruA1 TRP 6 HA 0.03 0.17 1.00 -0.75 4.62 5.07 2kruA1 TRP 6 HB2 0.02 0.04 0.11 -0.04 3.23 3.36 2kruA1 TRP 6 HB3 0.02 -0.01 -0.05 -0.04 3.23 3.15 2kruA1 TRP 6 HD1 0.03 0.16 -0.30 -0.04 7.22 7.07 2kruA1 TRP 6 HE1 0.05 0.03 -0.07 -0.04 10.20 10.17 2kruA1 TRP 6 HE3 0.02 -0.04 -0.09 -0.04 7.59 7.44 2kruA1 TRP 6 HZ2 0.09 0.13 0.02 -0.04 7.44 7.63 2kruA1 TRP 6 HZ3 0.10 0.01 -0.26 -0.04 7.13 6.94 2kruA1 TRP 6 HH2 0.37 0.02 -0.10 -0.04 7.19 7.43 2kruA1 THR 7 H 0.02 0.42 0.27 -0.55 8.28 8.44 2kruA1 THR 7 HA 0.07 0.26 0.80 -0.75 4.39 4.76 2kruA1 THR 7 HB 0.00 -0.11 0.14 -0.04 4.32 4.32 2kruA1 THR 7 HG23 -0.02 0.05 -0.11 -0.04 1.22 1.10 2kruA1 ALA 8 H 0.04 0.26 0.18 -0.55 8.40 8.33 2kruA1 ALA 8 HA 0.05 0.13 0.34 -0.75 4.34 4.11 2kruA1 ALA 8 HB3 0.02 0.05 0.09 -0.04 1.41 1.53 2kruA1 GLU 9 H 0.00 0.03 -0.32 -0.55 8.60 7.76 2kruA1 GLU 9 HA -0.03 0.19 0.44 -0.75 4.29 4.13 2kruA1 GLU 9 HB2 -0.03 -0.14 0.11 -0.04 2.09 1.98 2kruA1 GLU 9 HB3 -0.05 0.04 0.04 -0.04 1.99 1.98 2kruA1 GLU 9 HG2 -0.03 0.12 0.04 -0.04 2.34 2.42 2kruA1 GLU 9 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.28 2kruA1 ALA 10 H -0.01 0.11 -0.20 -0.55 8.40 7.75 2kruA1 ALA 10 HA -0.25 0.11 0.39 -0.75 4.34 3.83 2kruA1 ALA 10 HB3 -0.04 0.02 -0.13 -0.04 1.41 1.22 2kruA1 GLU 11 H 0.16 0.49 -0.11 -0.55 8.60 8.59 2kruA1 GLU 11 HA 0.11 0.05 0.34 -0.75 4.29 4.03 2kruA1 GLU 11 HB2 0.08 0.01 0.00 -0.04 2.09 2.14 2kruA1 GLU 11 HB3 0.02 0.03 -0.02 -0.04 1.99 1.98 2kruA1 GLU 11 HG2 0.15 -0.01 -0.06 -0.04 2.34 2.38 2kruA1 GLU 11 HG3 0.41 0.13 -0.10 -0.04 2.34 2.74 2kruA1 LYS 12 H -0.02 0.37 -0.42 -0.55 8.42 7.79 2kruA1 LYS 12 HA -0.03 0.05 0.43 -0.75 4.32 4.02 2kruA1 LYS 12 HB2 -0.02 0.05 0.14 -0.04 1.87 2.00 2kruA1 LYS 12 HB3 -0.05 0.11 0.12 -0.04 1.79 1.93 2kruA1 LYS 12 HG2 -0.03 0.02 -0.22 -0.04 1.46 1.18 2kruA1 LYS 12 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 2kruA1 LYS 12 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.60 2kruA1 LYS 12 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.61 2kruA1 LYS 12 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2kruA1 LYS 12 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2kruA1 MET 13 H -0.18 0.26 -0.39 -0.55 8.47 7.61 2kruA1 MET 13 HA -0.10 0.13 0.58 -0.75 4.52 4.38 2kruA1 MET 13 HB2 -0.67 0.11 0.14 -0.04 2.15 1.68 2kruA1 MET 13 HB3 -0.26 -0.01 0.00 -0.04 2.03 1.72 2kruA1 MET 13 HG2 -0.09 0.01 -0.00 -0.04 2.63 2.51 2kruA1 MET 13 HG3 -0.16 0.06 0.03 -0.04 2.56 2.45 2kruA1 MET 13 HE3 -0.32 0.04 0.02 -0.04 2.10 1.79 2kruA1 LEU 14 H -0.20 0.36 -0.08 -0.55 8.37 7.90 2kruA1 LEU 14 HA 0.05 0.06 0.44 -0.75 4.35 4.15 2kruA1 LEU 14 HB2 0.13 -0.00 0.06 -0.04 1.64 1.78 2kruA1 LEU 14 HB3 -0.02 0.04 0.11 -0.04 1.64 1.73 2kruA1 LEU 14 HG -0.04 0.03 -0.06 -0.04 1.64 1.53 2kruA1 LEU 14 HD13 0.17 0.00 0.09 -0.04 0.93 1.15 2kruA1 LEU 14 HD23 -0.31 -0.01 -0.04 -0.04 0.89 0.49 2kruA1 GLY 15 H -0.05 0.47 -0.34 -0.55 8.43 7.97 2kruA1 GLY 15 HA2 -0.02 0.04 0.42 -0.51 4.01 3.94 2kruA1 GLY 15 HA3 -0.02 0.04 0.27 -0.51 4.01 3.79 2kruA1 LYS 16 H -0.03 0.27 -0.80 -0.55 8.42 7.31 2kruA1 LYS 16 HA -0.01 0.09 0.63 -0.75 4.32 4.28 2kruA1 LYS 16 HB2 -0.00 0.19 0.06 -0.04 1.87 2.08 2kruA1 LYS 16 HB3 -0.00 -0.08 0.13 -0.04 1.79 1.80 2kruA1 LYS 16 HG2 -0.02 0.19 0.06 -0.04 1.46 1.64 2kruA1 LYS 16 HG3 -0.01 -0.08 0.05 -0.04 1.46 1.38 2kruA1 LYS 16 HD2 0.00 -0.05 0.01 -0.04 1.69 1.62 2kruA1 LYS 16 HD3 -0.01 0.04 -0.17 -0.04 1.68 1.51 2kruA1 LYS 16 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.89 2kruA1 LYS 16 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.88 2kruA1 VAL 17 H -0.02 0.37 -0.50 -0.55 8.24 7.54 2kruA1 VAL 17 HA -0.06 0.15 0.81 -0.75 4.13 4.28 2kruA1 VAL 17 HB -0.01 0.19 0.17 -0.04 2.12 2.42 2kruA1 VAL 17 HG13 -0.09 -0.00 -0.18 -0.04 0.97 0.65 2kruA1 VAL 17 HG23 0.06 0.01 -0.07 -0.04 0.95 0.90 2kruA1 PRO 18 HA -0.17 0.09 0.41 -0.51 4.44 4.26 2kruA1 PRO 18 HB2 -1.37 -0.12 0.03 -0.04 2.28 0.77 2kruA1 PRO 18 HB3 -0.63 0.04 0.11 -0.04 2.02 1.50 2kruA1 PRO 18 HG2 -0.30 0.04 0.08 -0.04 2.03 1.82 2kruA1 PRO 18 HG3 -0.15 0.10 0.08 -0.04 2.03 2.02 2kruA1 PRO 18 HD2 -0.21 0.06 0.19 -0.04 3.68 3.68 2kruA1 PRO 18 HD3 -0.11 0.33 0.22 -0.04 3.65 4.05 2kruA1 PHE 19 H -0.02 0.20 0.20 -0.55 8.34 8.17 2kruA1 PHE 19 HA -0.08 0.14 0.32 -0.75 4.62 4.24 2kruA1 PHE 19 HB2 0.00 0.02 0.10 -0.04 3.15 3.23 2kruA1 PHE 19 HB3 -0.02 0.08 0.16 -0.04 3.06 3.25 2kruA1 PHE 19 HD2 0.07 0.02 -0.04 -0.04 7.28 7.29 2kruA1 PHE 19 HE2 0.12 0.03 0.01 -0.04 7.38 7.50 2kruA1 PHE 19 HZ 0.11 0.03 0.01 -0.04 7.32 7.43 2kruA1 PHE 20 H -1.09 0.09 -0.35 -0.55 8.34 6.44 2kruA1 PHE 20 HA -0.05 0.15 0.48 -0.75 4.62 4.45 2kruA1 PHE 20 HB2 -0.15 0.05 0.11 -0.04 3.15 3.12 2kruA1 PHE 20 HB3 -0.41 0.01 0.06 -0.04 3.06 2.68 2kruA1 PHE 20 HD2 -0.74 -0.00 -0.11 -0.04 7.28 6.38 2kruA1 PHE 20 HE2 -0.19 0.03 -0.02 -0.04 7.38 7.15 2kruA1 PHE 20 HZ -0.12 0.04 -0.00 -0.04 7.32 7.20 2kruA1 VAL 21 H -0.55 0.44 -0.31 -0.55 8.24 7.27 2kruA1 VAL 21 HA -0.05 0.19 0.91 -0.75 4.13 4.43 2kruA1 VAL 21 HB -0.10 -0.01 0.11 -0.04 2.12 2.08 2kruA1 VAL 21 HG13 0.01 0.00 -0.09 -0.04 0.97 0.86 2kruA1 VAL 21 HG23 -0.51 0.00 -0.05 -0.04 0.95 0.35 2kruA1 ARG 22 H -0.15 0.25 -0.14 -0.55 8.46 7.88 2kruA1 ARG 22 HA -0.04 0.10 0.47 -0.75 4.34 4.12 2kruA1 ARG 22 HB2 -0.03 0.10 0.13 -0.04 1.90 2.06 2kruA1 ARG 22 HB3 -0.06 -0.06 -0.03 -0.04 1.80 1.61 2kruA1 ARG 22 HG2 -0.04 0.08 0.01 -0.04 1.67 1.67 2kruA1 ARG 22 HG3 -0.08 0.16 -0.41 -0.04 1.67 1.30 2kruA1 ARG 22 HD2 0.02 -0.11 -0.00 -0.04 3.22 3.09 2kruA1 ARG 22 HD3 -0.05 -0.09 -0.06 -0.04 3.22 2.98 2kruA1 LYS 23 H -0.02 0.25 -0.24 -0.55 8.42 7.85 2kruA1 LYS 23 HA -0.03 0.05 0.35 -0.75 4.32 3.93 2kruA1 LYS 23 HB2 0.02 0.07 -0.03 -0.04 1.87 1.88 2kruA1 LYS 23 HB3 0.00 0.02 0.02 -0.04 1.79 1.80 2kruA1 LYS 23 HG2 0.02 0.08 0.06 -0.04 1.46 1.59 2kruA1 LYS 23 HG3 0.03 0.05 0.01 -0.04 1.46 1.51 2kruA1 LYS 23 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.62 2kruA1 LYS 23 HD3 -0.05 -0.08 -0.12 -0.04 1.68 1.40 2kruA1 LYS 23 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2kruA1 LYS 23 HE3 0.02 0.05 0.02 -0.04 2.99 3.03 2kruA1 LYS 24 H -0.00 0.09 -0.50 -0.55 8.42 7.45 2kruA1 LYS 24 HA 0.02 0.07 0.41 -0.75 4.32 4.06 2kruA1 LYS 24 HB2 0.01 0.00 0.10 -0.04 1.87 1.95 2kruA1 LYS 24 HB3 -0.01 0.22 0.13 -0.04 1.79 2.10 2kruA1 LYS 24 HG2 0.00 0.01 -0.21 -0.04 1.46 1.23 2kruA1 LYS 24 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 2kruA1 LYS 24 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 2kruA1 LYS 24 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2kruA1 LYS 24 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2kruA1 LYS 24 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 2kruA1 VAL 25 H 0.01 0.38 -0.23 -0.55 8.24 7.84 2kruA1 VAL 25 HA -0.00 0.11 0.53 -0.75 4.13 4.01 2kruA1 VAL 25 HB 0.10 0.07 0.16 -0.04 2.12 2.41 2kruA1 VAL 25 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 2kruA1 VAL 25 HG23 0.02 0.07 0.03 -0.04 0.95 1.03 2kruA1 ARG 26 H 0.03 0.79 0.06 -0.55 8.46 8.79 2kruA1 ARG 26 HA 0.33 -0.01 0.22 -0.75 4.34 4.12 2kruA1 ARG 26 HB2 -0.21 0.09 0.09 -0.04 1.90 1.84 2kruA1 ARG 26 HB3 -0.11 -0.01 0.07 -0.04 1.80 1.71 2kruA1 ARG 26 HG2 -0.33 -0.00 -0.13 -0.04 1.67 1.17 2kruA1 ARG 26 HG3 -1.37 -0.06 0.00 -0.04 1.67 0.20 2kruA1 ARG 26 HD2 -0.61 0.01 -0.05 -0.04 3.22 2.53 2kruA1 ARG 26 HD3 -0.37 0.01 -0.07 -0.04 3.22 2.76 2kruA1 LYS 27 H 0.04 0.52 -0.17 -0.55 8.42 8.26 2kruA1 LYS 27 HA 0.10 0.03 0.50 -0.75 4.32 4.19 2kruA1 LYS 27 HB2 0.03 -0.04 0.12 -0.04 1.87 1.93 2kruA1 LYS 27 HB3 0.04 0.18 0.11 -0.04 1.79 2.07 2kruA1 LYS 27 HG2 0.05 0.01 -0.17 -0.04 1.46 1.31 2kruA1 LYS 27 HG3 0.05 -0.04 0.06 -0.04 1.46 1.50 2kruA1 LYS 27 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.66 2kruA1 LYS 27 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2kruA1 LYS 27 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 2kruA1 LYS 27 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2kruA1 ASN 28 H 0.07 0.28 -0.43 -0.55 8.53 7.91 2kruA1 ASN 28 HA 0.06 0.04 0.43 -0.75 4.76 4.55 2kruA1 ASN 28 HB2 0.03 0.35 0.25 -0.04 2.88 3.46 2kruA1 ASN 28 HB3 0.00 0.02 0.15 -0.04 2.79 2.92 2kruA1 ASN 28 HD21 0.01 0.06 0.03 -0.04 7.03 7.08 2kruA1 ASN 28 HD22 0.02 -0.00 0.01 -0.04 7.74 7.73 2kruA1 THR 29 H 0.12 0.78 -0.02 -0.55 8.28 8.61 2kruA1 THR 29 HA 0.05 0.02 0.44 -0.75 4.39 4.14 2kruA1 THR 29 HB 0.03 -0.09 -0.07 -0.04 4.32 4.14 2kruA1 THR 29 HG23 -0.25 0.00 -0.01 -0.04 1.22 0.91 2kruA1 ASP 30 H 0.25 0.47 -0.35 -0.55 8.40 8.22 2kruA1 ASP 30 HA 0.18 -0.04 0.44 -0.75 4.63 4.47 2kruA1 ASP 30 HB2 0.30 0.08 0.19 -0.04 2.71 3.24 2kruA1 ASP 30 HB3 0.14 0.19 0.21 -0.04 2.70 3.20 2kruA1 ASN 31 H 0.10 0.52 -0.18 -0.55 8.53 8.43 2kruA1 ASN 31 HA 0.04 0.04 0.43 -0.75 4.76 4.51 2kruA1 ASN 31 HB2 0.07 0.13 0.18 -0.04 2.88 3.23 2kruA1 ASN 31 HB3 0.04 -0.04 0.04 -0.04 2.79 2.80 2kruA1 ASN 31 HD21 0.03 -0.03 0.01 -0.04 7.03 7.01 2kruA1 ASN 31 HD22 0.04 -0.01 0.02 -0.04 7.74 7.74 2kruA1 TYR 32 H 0.14 0.36 -0.32 -0.55 8.29 7.93 2kruA1 TYR 32 HA -0.08 0.06 0.38 -0.75 4.56 4.16 2kruA1 TYR 32 HB2 -0.08 0.09 0.07 -0.04 3.06 3.11 2kruA1 TYR 32 HB3 -0.08 -0.01 0.20 -0.04 2.98 3.05 2kruA1 TYR 32 HD2 -0.22 0.01 -0.08 -0.04 7.15 6.82 2kruA1 TYR 32 HE2 -0.69 -0.01 -0.08 -0.04 6.85 6.03 2kruA1 ALA 33 H 0.07 0.77 -0.01 -0.55 8.40 8.68 2kruA1 ALA 33 HA -0.14 -0.03 0.37 -0.75 4.34 3.79 2kruA1 ALA 33 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 2kruA1 ARG 34 H -0.03 0.41 -0.27 -0.55 8.46 8.02 2kruA1 ARG 34 HA -0.05 -0.00 0.38 -0.75 4.34 3.92 2kruA1 ARG 34 HB2 -0.02 0.11 0.09 -0.04 1.90 2.04 2kruA1 ARG 34 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 2kruA1 ARG 34 HG2 0.00 -0.08 -0.01 -0.04 1.67 1.55 2kruA1 ARG 34 HG3 0.01 0.29 0.17 -0.04 1.67 2.10 2kruA1 ARG 34 HD2 0.05 -0.05 -0.10 -0.04 3.22 3.08 2kruA1 ARG 34 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 2kruA1 GLU 35 H -0.11 0.39 -0.33 -0.55 8.60 8.00 2kruA1 GLU 35 HA -0.08 0.01 0.39 -0.75 4.29 3.85 2kruA1 GLU 35 HB2 -0.09 0.05 0.15 -0.04 2.09 2.16 2kruA1 GLU 35 HB3 -0.27 0.14 0.21 -0.04 1.99 2.03 2kruA1 GLU 35 HG2 -0.16 -0.00 -0.18 -0.04 2.34 1.95 2kruA1 GLU 35 HG3 -0.08 -0.04 0.05 -0.04 2.34 2.23 2kruA1 ILE 36 H -0.29 0.41 -0.17 -0.55 8.25 7.65 2kruA1 ILE 36 HA -0.18 0.09 0.56 -0.75 4.18 3.90 2kruA1 ILE 36 HB -0.19 -0.06 0.06 -0.04 1.89 1.66 2kruA1 ILE 36 HG12 -0.33 0.12 0.17 -0.04 1.49 1.41 2kruA1 ILE 36 HG13 -0.16 0.00 -0.23 -0.04 1.21 0.78 2kruA1 ILE 36 HG23 -0.62 0.03 -0.02 -0.04 0.93 0.28 2kruA1 ILE 36 HD13 -0.16 -0.05 -0.06 -0.04 0.88 0.57 2kruA1 GLY 37 H -0.12 0.27 -0.34 -0.55 8.43 7.69 2kruA1 GLY 37 HA2 -0.06 0.05 0.24 -0.51 4.01 3.73 2kruA1 GLY 37 HA3 -0.06 0.10 0.67 -0.51 4.01 4.20 2kruA1 GLU 38 H -0.09 0.84 0.13 -0.55 8.60 8.94 2kruA1 GLU 38 HA -0.05 0.21 0.94 -0.75 4.29 4.63 2kruA1 GLU 38 HB2 -0.07 0.05 -0.11 -0.04 2.09 1.92 2kruA1 GLU 38 HB3 -0.08 -0.04 0.11 -0.04 1.99 1.93 2kruA1 GLU 38 HG2 -0.07 -0.12 -0.01 -0.04 2.34 2.10 2kruA1 GLU 38 HG3 -0.08 -0.14 -0.30 -0.04 2.34 1.79 2kruA1 PRO 39 HA -0.02 0.13 0.46 -0.51 4.44 4.49 2kruA1 PRO 39 HB2 -0.02 -0.01 -0.03 -0.04 2.28 2.18 2kruA1 PRO 39 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 2kruA1 PRO 39 HG2 -0.02 0.03 0.05 -0.04 2.03 2.05 2kruA1 PRO 39 HG3 -0.02 0.09 -0.01 -0.04 2.03 2.05 2kruA1 PRO 39 HD2 -0.04 0.02 0.21 -0.04 3.68 3.83 2kruA1 PRO 39 HD3 -0.04 0.38 0.15 -0.04 3.65 4.11 2kruA1 VAL 40 H -0.06 0.15 -0.22 -0.55 8.24 7.56 2kruA1 VAL 40 HA -0.08 0.26 1.03 -0.75 4.13 4.58 2kruA1 VAL 40 HB -0.05 -0.04 0.09 -0.04 2.12 2.07 2kruA1 VAL 40 HG13 -0.05 -0.02 -0.26 -0.04 0.97 0.59 2kruA1 VAL 40 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.77 2kruA1 VAL 41 H -0.30 0.72 0.22 -0.55 8.24 8.33 2kruA1 VAL 41 HA -0.27 0.03 0.60 -0.75 4.13 3.73 2kruA1 VAL 41 HB -1.50 -0.03 0.19 -0.04 2.12 0.73 2kruA1 VAL 41 HG13 -0.92 -0.02 -0.12 -0.04 0.97 -0.14 2kruA1 VAL 41 HG23 -0.48 0.03 -0.11 -0.04 0.95 0.35 2kruA1 THR 42 H -0.14 0.20 0.27 -0.55 8.28 8.06 2kruA1 THR 42 HA -0.10 0.15 0.85 -0.75 4.39 4.54 2kruA1 THR 42 HB -0.05 -0.15 0.22 -0.04 4.32 4.30 2kruA1 THR 42 HG23 -0.06 0.08 -0.06 -0.04 1.22 1.14 2kruA1 ALA 43 H -0.05 0.20 0.14 -0.55 8.40 8.14 2kruA1 ALA 43 HA -0.04 0.15 0.38 -0.75 4.34 4.08 2kruA1 ALA 43 HB3 -0.06 0.04 0.02 -0.04 1.41 1.37 2kruA1 ASP 44 H -0.03 0.05 -0.09 -0.55 8.40 7.78 2kruA1 ASP 44 HA -0.01 0.17 0.43 -0.75 4.63 4.47 2kruA1 ASP 44 HB2 -0.02 0.06 0.09 -0.04 2.71 2.79 2kruA1 ASP 44 HB3 -0.02 -0.06 0.09 -0.04 2.70 2.67 2kruA1 VAL 45 H -0.02 -0.04 -0.24 -0.55 8.24 7.39 2kruA1 VAL 45 HA 0.03 0.15 0.42 -0.75 4.13 3.98 2kruA1 VAL 45 HB -0.09 -0.08 0.19 -0.04 2.12 2.09 2kruA1 VAL 45 HG13 -0.00 0.05 -0.09 -0.04 0.97 0.88 2kruA1 VAL 45 HG23 -0.05 0.06 0.10 -0.04 0.95 1.02 2kruA1 PHE 46 H 0.06 0.52 -0.18 -0.55 8.34 8.18 2kruA1 PHE 46 HA -0.10 0.05 0.38 -0.75 4.62 4.20 2kruA1 PHE 46 HB2 -0.15 0.02 0.07 -0.04 3.15 3.05 2kruA1 PHE 46 HB3 -0.05 0.08 0.08 -0.04 3.06 3.13 2kruA1 PHE 46 HD2 0.02 -0.00 -0.18 -0.04 7.28 7.07 2kruA1 PHE 46 HE2 0.21 0.01 -0.10 -0.04 7.38 7.47 2kruA1 PHE 46 HZ 0.08 0.04 -0.11 -0.04 7.32 7.29 2kruA1 ARG 47 H 0.11 0.40 -0.36 -0.55 8.46 8.06 2kruA1 ARG 47 HA 0.10 0.03 0.41 -0.75 4.34 4.12 2kruA1 ARG 47 HB2 0.04 0.13 0.17 -0.04 1.90 2.20 2kruA1 ARG 47 HB3 0.02 0.12 0.20 -0.04 1.80 2.09 2kruA1 ARG 47 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.59 2kruA1 ARG 47 HG3 0.02 -0.00 -0.11 -0.04 1.67 1.54 2kruA1 ARG 47 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 2kruA1 ARG 47 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 2kruA1 LYS 48 H 0.01 0.59 -0.08 -0.55 8.42 8.39 2kruA1 LYS 48 HA 0.01 0.03 0.39 -0.75 4.32 4.01 2kruA1 LYS 48 HB2 0.10 0.05 0.16 -0.04 1.87 2.14 2kruA1 LYS 48 HB3 0.14 0.01 -0.00 -0.04 1.79 1.89 2kruA1 LYS 48 HG2 0.05 -0.01 0.02 -0.04 1.46 1.48 2kruA1 LYS 48 HG3 0.03 0.07 0.08 -0.04 1.46 1.60 2kruA1 LYS 48 HD2 0.04 -0.07 -0.11 -0.04 1.69 1.51 2kruA1 LYS 48 HD3 0.06 0.03 -0.03 -0.04 1.68 1.70 2kruA1 LYS 48 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2kruA1 LYS 48 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 2kruA1 ALA 49 H -0.19 0.61 -0.21 -0.55 8.40 8.07 2kruA1 ALA 49 HA -1.36 0.05 0.42 -0.75 4.34 2.70 2kruA1 ALA 49 HB3 -0.51 0.01 0.07 -0.04 1.41 0.94 2kruA1 LYS 50 H -0.27 0.63 -0.19 -0.55 8.42 8.04 2kruA1 LYS 50 HA -0.20 0.01 0.33 -0.75 4.32 3.70 2kruA1 LYS 50 HB2 -0.19 0.06 0.11 -0.04 1.87 1.81 2kruA1 LYS 50 HB3 -0.03 0.09 0.16 -0.04 1.79 1.97 2kruA1 LYS 50 HG2 0.06 -0.03 -0.03 -0.04 1.46 1.42 2kruA1 LYS 50 HG3 -0.01 -0.03 -0.21 -0.04 1.46 1.17 2kruA1 LYS 50 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.56 2kruA1 LYS 50 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.52 2kruA1 LYS 50 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2kruA1 LYS 50 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.97 2kruA1 GLU 51 H -0.06 0.64 -0.10 -0.55 8.60 8.53 2kruA1 GLU 51 HA -0.01 -0.08 0.48 -0.75 4.29 3.93 2kruA1 GLU 51 HB2 0.00 0.10 0.16 -0.04 2.09 2.31 2kruA1 GLU 51 HB3 0.02 0.01 -0.02 -0.04 1.99 1.95 2kruA1 GLU 51 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 2kruA1 GLU 51 HG3 0.02 0.03 0.11 -0.04 2.34 2.45 2kruA1 HIS 52 H -0.05 0.38 -0.43 -0.55 8.41 7.77 2kruA1 HIS 52 HA -0.03 0.02 0.41 -0.75 4.63 4.28 2kruA1 HIS 52 HB2 -0.08 0.05 0.11 -0.04 3.26 3.30 2kruA1 HIS 52 HB3 -0.39 0.08 0.17 -0.04 3.20 3.03 2kruA1 HIS 52 HD2 0.00 0.00 -0.19 -0.04 6.97 6.74 2kruA1 HIS 52 HE1 0.09 -0.02 -0.01 -0.04 7.75 7.76 2kruA1 LEU 53 H -0.08 0.54 -0.09 -0.55 8.37 8.19 2kruA1 LEU 53 HA -0.03 0.05 0.49 -0.75 4.35 4.10 2kruA1 LEU 53 HB2 -0.09 0.02 0.08 -0.04 1.64 1.61 2kruA1 LEU 53 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.52 2kruA1 LEU 53 HG -0.16 0.28 0.07 -0.04 1.64 1.78 2kruA1 LEU 53 HD13 -0.12 -0.04 -0.08 -0.04 0.93 0.64 2kruA1 LEU 53 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.84 2kruA1 GLY 54 H -0.06 0.63 -0.16 -0.55 8.43 8.30 2kruA1 GLY 54 HA2 -0.03 0.05 0.28 -0.51 4.01 3.80 2kruA1 GLY 54 HA3 -0.02 0.00 0.44 -0.51 4.01 3.92 2kruA1 GLY 55 H -0.02 0.37 0.09 -0.55 8.43 8.33 2kruA1 GLY 55 HA2 0.01 0.05 0.62 -0.51 4.01 4.18 2kruA1 GLY 55 HA3 0.01 -0.01 0.36 -0.51 4.01 3.86 2kruA1 LEU 56 H 0.02 0.37 -0.01 -0.55 8.37 8.21 2kruA1 LEU 56 HA 0.04 0.18 0.60 -0.75 4.35 4.42 2kruA1 LEU 56 HB2 0.04 -0.01 0.06 -0.04 1.64 1.68 2kruA1 LEU 56 HB3 0.02 0.02 -0.07 -0.04 1.64 1.56 2kruA1 LEU 56 HG 0.05 -0.02 -0.28 -0.04 1.64 1.34 2kruA1 LEU 56 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.87 2kruA1 LEU 56 HD23 0.02 -0.02 0.05 -0.04 0.89 0.90 2kruA1 GLU 57 H 0.05 -0.00 -0.08 -0.55 8.60 8.02 2kruA1 GLU 57 HA 0.06 0.08 0.49 -0.75 4.29 4.17 2kruA1 GLU 57 HB2 0.02 0.01 -0.06 -0.04 2.09 2.02 2kruA1 GLU 57 HB3 0.03 0.03 0.05 -0.04 1.99 2.06 2kruA1 GLU 57 HG2 0.07 -0.00 -0.08 -0.04 2.34 2.28 2kruA1 GLU 57 HG3 0.07 0.02 -0.09 -0.04 2.34 2.29 2kruA1 HIS 58 H -0.17 0.17 0.08 -0.55 8.41 7.94 2kruA1 HIS 58 HA 0.09 0.18 0.94 -0.75 4.63 5.09 2kruA1 HIS 58 HB2 0.06 -0.05 0.05 -0.04 3.26 3.29 2kruA1 HIS 58 HB3 0.04 0.12 -0.05 -0.04 3.20 3.27 2kruA1 HIS 58 HD2 0.03 0.12 0.08 -0.04 6.97 7.16 2kruA1 HIS 58 HE1 0.01 -0.01 0.05 -0.04 7.75 7.76 2kruA1 HIS 59 H 0.20 0.27 -0.16 -0.55 8.41 8.17 2kruA1 HIS 59 HA 0.09 0.13 0.52 -0.75 4.63 4.62 2kruA1 HIS 59 HB2 -0.01 0.06 -0.18 -0.04 3.26 3.09 2kruA1 HIS 59 HB3 0.04 -0.00 0.02 -0.04 3.20 3.22 2kruA1 HIS 59 HD2 0.10 -0.08 -0.14 -0.04 6.97 6.82 2kruA1 HIS 59 HE1 0.11 -0.01 0.00 -0.04 7.75 7.81 2kruA1 HIS 60 H 0.30 0.18 -0.03 -0.55 8.41 8.32 2kruA1 HIS 60 HA 0.05 0.13 0.38 -0.75 4.63 4.44 2kruA1 HIS 60 HB2 0.09 0.02 0.07 -0.04 3.26 3.41 2kruA1 HIS 60 HB3 0.11 0.01 0.02 -0.04 3.20 3.30 2kruA1 HIS 60 HD2 0.04 0.02 0.03 -0.04 6.97 7.02 2kruA1 HIS 60 HE1 0.05 0.00 -0.00 -0.04 7.75 7.75 2kruA1 HIS 61 H 0.31 0.06 -0.29 -0.55 8.41 7.95 2kruA1 HIS 61 HA 0.00 0.13 0.85 -0.75 4.63 4.86 2kruA1 HIS 61 HB2 0.12 -0.01 -0.01 -0.04 3.26 3.32 2kruA1 HIS 61 HB3 0.14 0.02 0.12 -0.04 3.20 3.44 2kruA1 HIS 61 HD2 0.06 0.01 -0.02 -0.04 6.97 6.98 2kruA1 HIS 61 HE1 -0.07 0.01 -0.09 -0.04 7.75 7.56 2kruA1 HIS 62 H -0.12 0.18 0.05 -0.55 8.41 7.97 2kruA1 HIS 62 HA -0.18 0.22 0.83 -0.75 4.63 4.74 2kruA1 HIS 62 HB2 -0.37 0.09 -0.05 -0.04 3.26 2.89 2kruA1 HIS 62 HB3 -0.20 -0.02 0.06 -0.04 3.20 3.00 2kruA1 HIS 62 HD2 -0.16 0.03 0.00 -0.04 6.97 6.80 2kruA1 HIS 62 HE1 -0.05 -0.02 -0.05 -0.04 7.75 7.58 2kruA1 HIS 63 H -0.13 0.02 0.04 -0.55 8.41 7.80 2kruA1 HIS 63 HA -0.16 0.04 0.17 -0.75 4.63 3.93 2kruA1 HIS 63 HB2 -0.54 -0.04 -0.25 -0.04 3.26 2.40 2kruA1 HIS 63 HB3 -0.27 0.25 0.05 -0.04 3.20 3.19 2kruA1 HIS 63 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.91 2kruA1 HIS 63 HE1 -0.02 -0.00 0.00 -0.04 7.75 7.69