============================================================================= 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 1.989 -3.631 -3.511 -99.200 -91.000 TRP6 6 1.020 1.479 -1.452 -2.772 -99.200 -91.000 PHE 19 1.000 11.015 9.833 -8.382 -99.200 -91.000 PHE 20 1.000 11.722 12.585 -5.254 -99.200 -91.000 TYR 32 0.840 -2.610 -1.503 7.495 -99.200 -91.000 PHE 46 1.000 -1.381 3.037 -1.061 -99.200 -91.000 HIS 52 0.900 -2.607 0.994 11.883 -99.200 -91.000 HIS 58 0.900 -7.996 15.276 -0.593 -99.200 -91.000 HIS 59 0.900 -13.045 13.276 5.896 -99.200 -91.000 HIS 60 0.900 -13.130 19.973 -0.445 -99.200 -91.000 HIS 61 0.900 -14.764 11.878 -2.066 -99.200 -91.000 HIS 62 0.900 -21.066 11.063 1.851 -99.200 -91.000 HIS 63 0.900 -17.395 4.919 -1.504 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kruA4 MET 1 HA 0.03 -0.09 0.21 -0.75 4.52 3.91 2kruA4 MET 1 HB2 0.02 0.00 0.05 -0.04 2.15 2.18 2kruA4 MET 1 HB3 0.02 0.01 0.11 -0.04 2.03 2.14 2kruA4 MET 1 HG2 0.02 0.01 -0.04 -0.04 2.63 2.59 2kruA4 MET 1 HG3 0.04 -0.04 -0.24 -0.04 2.56 2.28 2kruA4 MET 1 HE3 0.04 -0.02 -0.07 -0.04 2.10 2.01 2kruA4 GLY 2 H 0.04 0.13 0.06 -0.55 8.43 8.11 2kruA4 GLY 2 HA2 0.05 0.22 0.78 -0.51 4.01 4.55 2kruA4 GLY 2 HA3 0.04 0.02 0.32 -0.51 4.01 3.89 2kruA4 GLU 3 H 0.07 0.11 -0.09 -0.55 8.60 8.15 2kruA4 GLU 3 HA 0.22 0.11 0.70 -0.75 4.29 4.56 2kruA4 GLU 3 HB2 0.07 0.05 0.08 -0.04 2.09 2.25 2kruA4 GLU 3 HB3 0.02 0.07 -0.04 -0.04 1.99 1.99 2kruA4 GLU 3 HG2 0.06 0.03 0.19 -0.04 2.34 2.57 2kruA4 GLU 3 HG3 0.01 0.02 0.03 -0.04 2.34 2.36 2kruA4 LEU 4 H 0.26 0.10 -0.03 -0.55 8.37 8.16 2kruA4 LEU 4 HA 0.08 0.14 0.46 -0.75 4.35 4.28 2kruA4 LEU 4 HB2 -0.04 -0.06 -0.09 -0.04 1.64 1.41 2kruA4 LEU 4 HB3 -0.03 0.11 0.01 -0.04 1.64 1.69 2kruA4 LEU 4 HG 0.07 -0.06 -0.04 -0.04 1.64 1.57 2kruA4 LEU 4 HD13 -0.03 0.05 -0.02 -0.04 0.93 0.90 2kruA4 LEU 4 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2kruA4 SER 5 H -0.00 0.58 0.25 -0.55 8.46 8.74 2kruA4 SER 5 HA 0.10 0.13 0.52 -0.75 4.49 4.49 2kruA4 SER 5 HB2 -0.03 -0.12 0.32 -0.04 3.95 4.08 2kruA4 SER 5 HB3 0.02 -0.01 0.04 -0.04 3.93 3.93 2kruA4 TRP 6 H 0.33 0.33 0.24 -0.55 7.97 8.33 2kruA4 TRP 6 HA -0.04 0.13 0.82 -0.75 4.62 4.78 2kruA4 TRP 6 HB2 -0.05 0.04 0.15 -0.04 3.23 3.34 2kruA4 TRP 6 HB3 -0.08 -0.01 -0.01 -0.04 3.23 3.09 2kruA4 TRP 6 HD1 -0.02 0.43 -0.15 -0.04 7.22 7.43 2kruA4 TRP 6 HE1 -0.01 -0.02 -0.05 -0.04 10.20 10.08 2kruA4 TRP 6 HE3 -0.23 -0.09 -0.18 -0.04 7.59 7.05 2kruA4 TRP 6 HZ2 0.00 0.19 0.06 -0.04 7.44 7.66 2kruA4 TRP 6 HZ3 -0.90 0.03 -0.16 -0.04 7.13 6.06 2kruA4 TRP 6 HH2 -0.17 0.02 -0.09 -0.04 7.19 6.91 2kruA4 THR 7 H -0.00 0.38 0.25 -0.55 8.28 8.35 2kruA4 THR 7 HA 0.05 0.26 0.67 -0.75 4.39 4.62 2kruA4 THR 7 HB 0.02 -0.12 0.20 -0.04 4.32 4.37 2kruA4 THR 7 HG23 -0.01 0.06 -0.07 -0.04 1.22 1.17 2kruA4 ALA 8 H 0.03 0.20 0.18 -0.55 8.40 8.27 2kruA4 ALA 8 HA 0.04 0.16 0.38 -0.75 4.34 4.17 2kruA4 ALA 8 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 2kruA4 GLU 9 H 0.03 0.06 -0.09 -0.55 8.60 8.05 2kruA4 GLU 9 HA 0.04 0.16 0.35 -0.75 4.29 4.08 2kruA4 GLU 9 HB2 0.03 -0.16 0.06 -0.04 2.09 1.98 2kruA4 GLU 9 HB3 0.04 0.10 0.08 -0.04 1.99 2.16 2kruA4 GLU 9 HG2 0.02 0.06 0.07 -0.04 2.34 2.45 2kruA4 GLU 9 HG3 0.02 0.09 0.07 -0.04 2.34 2.48 2kruA4 ALA 10 H 0.04 0.06 -0.40 -0.55 8.40 7.55 2kruA4 ALA 10 HA 0.01 0.07 0.31 -0.75 4.34 3.98 2kruA4 ALA 10 HB3 -0.09 0.03 -0.07 -0.04 1.41 1.24 2kruA4 GLU 11 H 0.11 0.45 -0.14 -0.55 8.60 8.48 2kruA4 GLU 11 HA -0.02 0.05 0.31 -0.75 4.29 3.88 2kruA4 GLU 11 HB2 0.04 0.03 0.13 -0.04 2.09 2.24 2kruA4 GLU 11 HB3 -0.02 0.01 -0.04 -0.04 1.99 1.90 2kruA4 GLU 11 HG2 0.13 0.05 -0.08 -0.04 2.34 2.40 2kruA4 GLU 11 HG3 0.01 0.00 -0.07 -0.04 2.34 2.24 2kruA4 LYS 12 H 0.04 0.48 -0.29 -0.55 8.42 8.10 2kruA4 LYS 12 HA 0.02 0.06 0.40 -0.75 4.32 4.04 2kruA4 LYS 12 HB2 0.05 0.08 0.12 -0.04 1.87 2.08 2kruA4 LYS 12 HB3 0.03 -0.00 0.01 -0.04 1.79 1.79 2kruA4 LYS 12 HG2 0.02 0.24 0.07 -0.04 1.46 1.76 2kruA4 LYS 12 HG3 0.02 -0.06 -0.02 -0.04 1.46 1.37 2kruA4 LYS 12 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2kruA4 LYS 12 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2kruA4 LYS 12 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2kruA4 LYS 12 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2kruA4 MET 13 H 0.09 0.33 -0.17 -0.55 8.47 8.17 2kruA4 MET 13 HA 0.13 0.09 0.46 -0.75 4.52 4.45 2kruA4 MET 13 HB2 0.44 0.04 0.10 -0.04 2.15 2.69 2kruA4 MET 13 HB3 0.36 -0.00 0.02 -0.04 2.03 2.37 2kruA4 MET 13 HG2 0.10 0.01 0.00 -0.04 2.63 2.70 2kruA4 MET 13 HG3 0.13 0.10 0.08 -0.04 2.56 2.84 2kruA4 MET 13 HE3 0.32 0.01 -0.03 -0.04 2.10 2.36 2kruA4 LEU 14 H 0.01 0.48 -0.22 -0.55 8.37 8.10 2kruA4 LEU 14 HA 0.27 0.06 0.62 -0.75 4.35 4.54 2kruA4 LEU 14 HB2 -0.41 -0.02 0.01 -0.04 1.64 1.19 2kruA4 LEU 14 HB3 -0.17 0.05 0.04 -0.04 1.64 1.52 2kruA4 LEU 14 HG -0.12 0.03 -0.08 -0.04 1.64 1.43 2kruA4 LEU 14 HD13 0.17 -0.00 0.02 -0.04 0.93 1.07 2kruA4 LEU 14 HD23 -0.74 -0.01 -0.06 -0.04 0.89 0.04 2kruA4 GLY 15 H 0.02 0.40 -0.27 -0.55 8.43 8.03 2kruA4 GLY 15 HA2 -0.01 0.03 0.45 -0.51 4.01 3.96 2kruA4 GLY 15 HA3 -0.00 0.02 0.30 -0.51 4.01 3.82 2kruA4 LYS 16 H 0.06 0.20 -0.45 -0.55 8.42 7.68 2kruA4 LYS 16 HA 0.04 0.02 0.42 -0.75 4.32 4.03 2kruA4 LYS 16 HB2 0.07 0.17 0.05 -0.04 1.87 2.12 2kruA4 LYS 16 HB3 0.03 -0.06 0.03 -0.04 1.79 1.75 2kruA4 LYS 16 HG2 0.03 -0.05 0.02 -0.04 1.46 1.42 2kruA4 LYS 16 HG3 0.05 0.24 0.13 -0.04 1.46 1.85 2kruA4 LYS 16 HD2 0.04 0.01 0.05 -0.04 1.69 1.75 2kruA4 LYS 16 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2kruA4 LYS 16 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.93 2kruA4 LYS 16 HE3 0.04 -0.01 -0.11 -0.04 2.99 2.87 2kruA4 VAL 17 H 0.09 0.16 -0.52 -0.55 8.24 7.41 2kruA4 VAL 17 HA 0.05 0.06 0.50 -0.75 4.13 3.98 2kruA4 VAL 17 HB 0.10 0.18 0.13 -0.04 2.12 2.48 2kruA4 VAL 17 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.83 2kruA4 VAL 17 HG23 0.16 0.02 0.04 -0.04 0.95 1.13 2kruA4 PRO 18 HA -0.02 0.10 0.40 -0.51 4.44 4.42 2kruA4 PRO 18 HB2 0.20 -0.18 0.07 -0.04 2.28 2.33 2kruA4 PRO 18 HB3 0.13 0.11 0.16 -0.04 2.02 2.37 2kruA4 PRO 18 HG2 0.07 -0.07 0.13 -0.04 2.03 2.12 2kruA4 PRO 18 HG3 0.08 0.10 0.12 -0.04 2.03 2.28 2kruA4 PRO 18 HD2 0.05 0.06 0.25 -0.04 3.68 3.99 2kruA4 PRO 18 HD3 0.05 0.29 0.27 -0.04 3.65 4.22 2kruA4 PHE 19 H -0.10 0.23 0.22 -0.55 8.34 8.14 2kruA4 PHE 19 HA -0.14 0.10 0.31 -0.75 4.62 4.14 2kruA4 PHE 19 HB2 -0.20 0.01 0.13 -0.04 3.15 3.05 2kruA4 PHE 19 HB3 -0.20 0.11 0.16 -0.04 3.06 3.08 2kruA4 PHE 19 HD2 -0.29 0.03 -0.01 -0.04 7.28 6.97 2kruA4 PHE 19 HE2 -0.22 0.02 -0.00 -0.04 7.38 7.14 2kruA4 PHE 19 HZ -0.16 0.02 0.00 -0.04 7.32 7.14 2kruA4 PHE 20 H -0.94 0.03 -0.64 -0.55 8.34 6.24 2kruA4 PHE 20 HA -0.19 0.12 0.49 -0.75 4.62 4.29 2kruA4 PHE 20 HB2 -0.19 0.01 0.02 -0.04 3.15 2.94 2kruA4 PHE 20 HB3 -0.17 0.05 0.04 -0.04 3.06 2.94 2kruA4 PHE 20 HD2 -0.28 0.02 0.02 -0.04 7.28 6.99 2kruA4 PHE 20 HE2 -0.20 0.03 0.02 -0.04 7.38 7.19 2kruA4 PHE 20 HZ -0.15 0.03 0.01 -0.04 7.32 7.18 2kruA4 VAL 21 H 0.04 0.42 -0.04 -0.55 8.24 8.11 2kruA4 VAL 21 HA 0.04 0.19 0.89 -0.75 4.13 4.49 2kruA4 VAL 21 HB 0.04 -0.03 0.12 -0.04 2.12 2.21 2kruA4 VAL 21 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 2kruA4 VAL 21 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 2kruA4 ARG 22 H 0.00 0.31 -0.11 -0.55 8.46 8.10 2kruA4 ARG 22 HA 0.04 0.05 0.35 -0.75 4.34 4.03 2kruA4 ARG 22 HB2 0.01 0.21 -0.30 -0.04 1.90 1.78 2kruA4 ARG 22 HB3 0.00 -0.01 0.00 -0.04 1.80 1.75 2kruA4 ARG 22 HG2 -0.10 -0.12 -0.11 -0.04 1.67 1.29 2kruA4 ARG 22 HG3 -0.01 0.17 0.02 -0.04 1.67 1.80 2kruA4 ARG 22 HD2 -0.00 0.13 -0.03 -0.04 3.22 3.27 2kruA4 ARG 22 HD3 -0.06 -0.09 -0.06 -0.04 3.22 2.96 2kruA4 LYS 23 H 0.01 0.25 -0.39 -0.55 8.42 7.74 2kruA4 LYS 23 HA -0.04 0.07 0.39 -0.75 4.32 3.99 2kruA4 LYS 23 HB2 0.02 0.04 -0.01 -0.04 1.87 1.88 2kruA4 LYS 23 HB3 0.00 0.01 0.01 -0.04 1.79 1.77 2kruA4 LYS 23 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 2kruA4 LYS 23 HG3 0.02 0.12 0.05 -0.04 1.46 1.61 2kruA4 LYS 23 HD2 0.05 0.00 0.04 -0.04 1.69 1.73 2kruA4 LYS 23 HD3 0.04 0.06 0.05 -0.04 1.68 1.78 2kruA4 LYS 23 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 2kruA4 LYS 23 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2kruA4 LYS 24 H 0.03 0.13 -0.39 -0.55 8.42 7.64 2kruA4 LYS 24 HA 0.04 0.07 0.42 -0.75 4.32 4.10 2kruA4 LYS 24 HB2 0.03 -0.00 0.12 -0.04 1.87 1.99 2kruA4 LYS 24 HB3 0.04 0.15 0.20 -0.04 1.79 2.15 2kruA4 LYS 24 HG2 0.05 -0.02 -0.22 -0.04 1.46 1.23 2kruA4 LYS 24 HG3 0.04 -0.00 0.02 -0.04 1.46 1.47 2kruA4 LYS 24 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 2kruA4 LYS 24 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 2kruA4 LYS 24 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 2kruA4 LYS 24 HE3 0.03 -0.01 0.05 -0.04 2.99 3.02 2kruA4 VAL 25 H 0.07 0.64 -0.00 -0.55 8.24 8.40 2kruA4 VAL 25 HA 0.12 0.03 0.32 -0.75 4.13 3.85 2kruA4 VAL 25 HB 0.16 0.08 0.10 -0.04 2.12 2.42 2kruA4 VAL 25 HG13 0.31 -0.01 -0.09 -0.04 0.97 1.14 2kruA4 VAL 25 HG23 0.08 0.07 0.00 -0.04 0.95 1.07 2kruA4 ARG 26 H 0.06 0.58 -0.26 -0.55 8.46 8.28 2kruA4 ARG 26 HA 0.24 -0.04 0.31 -0.75 4.34 4.10 2kruA4 ARG 26 HB2 -0.24 0.12 0.11 -0.04 1.90 1.85 2kruA4 ARG 26 HB3 -0.09 0.11 0.12 -0.04 1.80 1.90 2kruA4 ARG 26 HG2 -0.18 0.02 -0.12 -0.04 1.67 1.34 2kruA4 ARG 26 HG3 -1.05 -0.09 0.03 -0.04 1.67 0.51 2kruA4 ARG 26 HD2 -0.51 0.00 -0.04 -0.04 3.22 2.64 2kruA4 ARG 26 HD3 -0.27 0.03 -0.02 -0.04 3.22 2.91 2kruA4 LYS 27 H 0.08 0.43 -0.27 -0.55 8.42 8.10 2kruA4 LYS 27 HA 0.13 0.09 0.55 -0.75 4.32 4.34 2kruA4 LYS 27 HB2 0.05 0.03 0.16 -0.04 1.87 2.07 2kruA4 LYS 27 HB3 0.07 0.13 0.18 -0.04 1.79 2.12 2kruA4 LYS 27 HG2 0.07 -0.03 -0.13 -0.04 1.46 1.34 2kruA4 LYS 27 HG3 0.07 -0.01 0.11 -0.04 1.46 1.59 2kruA4 LYS 27 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 2kruA4 LYS 27 HD3 0.04 -0.02 0.01 -0.04 1.68 1.66 2kruA4 LYS 27 HE2 0.04 0.01 0.04 -0.04 2.99 3.03 2kruA4 LYS 27 HE3 0.03 0.04 0.04 -0.04 2.99 3.06 2kruA4 ASN 28 H 0.13 0.50 -0.15 -0.55 8.53 8.47 2kruA4 ASN 28 HA 0.11 0.04 0.44 -0.75 4.76 4.59 2kruA4 ASN 28 HB2 0.13 0.11 0.16 -0.04 2.88 3.24 2kruA4 ASN 28 HB3 0.09 -0.03 0.00 -0.04 2.79 2.81 2kruA4 ASN 28 HD21 0.07 -0.04 -0.10 -0.04 7.03 6.91 2kruA4 ASN 28 HD22 0.05 -0.05 -0.13 -0.04 7.74 7.58 2kruA4 THR 29 H 0.27 0.63 -0.16 -0.55 8.28 8.47 2kruA4 THR 29 HA 0.22 0.03 0.46 -0.75 4.39 4.34 2kruA4 THR 29 HB 0.09 -0.08 -0.11 -0.04 4.32 4.18 2kruA4 THR 29 HG23 0.40 -0.01 -0.03 -0.04 1.22 1.54 2kruA4 ASP 30 H 0.26 0.43 -0.28 -0.55 8.40 8.27 2kruA4 ASP 30 HA 0.12 -0.06 0.42 -0.75 4.63 4.36 2kruA4 ASP 30 HB2 0.25 0.02 0.11 -0.04 2.71 3.05 2kruA4 ASP 30 HB3 0.15 0.24 0.21 -0.04 2.70 3.26 2kruA4 ASN 31 H 0.13 0.51 -0.19 -0.55 8.53 8.43 2kruA4 ASN 31 HA 0.05 0.05 0.43 -0.75 4.76 4.53 2kruA4 ASN 31 HB2 0.10 0.14 0.14 -0.04 2.88 3.23 2kruA4 ASN 31 HB3 0.07 -0.03 0.03 -0.04 2.79 2.82 2kruA4 ASN 31 HD21 0.09 0.42 0.11 -0.04 7.03 7.61 2kruA4 ASN 31 HD22 0.06 -0.07 0.01 -0.04 7.74 7.71 2kruA4 TYR 32 H 0.18 0.28 -0.39 -0.55 8.29 7.81 2kruA4 TYR 32 HA -0.04 0.08 0.42 -0.75 4.56 4.26 2kruA4 TYR 32 HB2 0.01 0.10 0.08 -0.04 3.06 3.20 2kruA4 TYR 32 HB3 0.00 -0.02 0.18 -0.04 2.98 3.10 2kruA4 TYR 32 HD2 -0.13 0.00 -0.07 -0.04 7.15 6.91 2kruA4 TYR 32 HE2 -0.51 -0.01 -0.08 -0.04 6.85 6.21 2kruA4 ALA 33 H 0.07 0.83 0.00 -0.55 8.40 8.75 2kruA4 ALA 33 HA -0.19 -0.02 0.43 -0.75 4.34 3.80 2kruA4 ALA 33 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 2kruA4 ARG 34 H -0.03 0.51 -0.21 -0.55 8.46 8.18 2kruA4 ARG 34 HA -0.05 -0.00 0.39 -0.75 4.34 3.92 2kruA4 ARG 34 HB2 -0.00 0.16 0.16 -0.04 1.90 2.18 2kruA4 ARG 34 HB3 -0.01 -0.02 -0.04 -0.04 1.80 1.69 2kruA4 ARG 34 HG2 -0.01 -0.05 -0.00 -0.04 1.67 1.57 2kruA4 ARG 34 HG3 -0.00 -0.02 0.01 -0.04 1.67 1.62 2kruA4 ARG 34 HD2 0.03 0.03 -0.11 -0.04 3.22 3.13 2kruA4 ARG 34 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.14 2kruA4 GLU 35 H -0.10 0.33 -0.48 -0.55 8.60 7.81 2kruA4 GLU 35 HA -0.07 0.00 0.36 -0.75 4.29 3.84 2kruA4 GLU 35 HB2 -0.05 0.16 0.18 -0.04 2.09 2.34 2kruA4 GLU 35 HB3 -0.24 0.12 0.19 -0.04 1.99 2.02 2kruA4 GLU 35 HG2 -0.12 -0.02 -0.08 -0.04 2.34 2.08 2kruA4 GLU 35 HG3 -0.04 -0.05 0.07 -0.04 2.34 2.29 2kruA4 ILE 36 H -0.26 0.35 -0.31 -0.55 8.25 7.47 2kruA4 ILE 36 HA -0.16 0.15 0.75 -0.75 4.18 4.16 2kruA4 ILE 36 HB -0.19 -0.07 0.11 -0.04 1.89 1.70 2kruA4 ILE 36 HG12 -0.44 0.26 0.18 -0.04 1.49 1.45 2kruA4 ILE 36 HG13 -0.20 -0.03 -0.14 -0.04 1.21 0.80 2kruA4 ILE 36 HG23 -0.49 0.01 -0.05 -0.04 0.93 0.36 2kruA4 ILE 36 HD13 -0.31 -0.05 -0.05 -0.04 0.88 0.43 2kruA4 GLY 37 H -0.11 0.26 -0.37 -0.55 8.43 7.65 2kruA4 GLY 37 HA2 -0.06 0.04 0.26 -0.51 4.01 3.74 2kruA4 GLY 37 HA3 -0.06 0.06 0.50 -0.51 4.01 4.00 2kruA4 GLU 38 H -0.10 0.83 0.07 -0.55 8.60 8.85 2kruA4 GLU 38 HA -0.06 0.19 0.94 -0.75 4.29 4.60 2kruA4 GLU 38 HB2 -0.11 -0.04 0.16 -0.04 2.09 2.06 2kruA4 GLU 38 HB3 -0.08 0.05 0.09 -0.04 1.99 2.01 2kruA4 GLU 38 HG2 -0.10 0.11 -0.31 -0.04 2.34 2.00 2kruA4 GLU 38 HG3 -0.08 -0.11 -0.01 -0.04 2.34 2.10 2kruA4 PRO 39 HA -0.03 0.14 0.54 -0.51 4.44 4.57 2kruA4 PRO 39 HB2 -0.02 -0.02 0.05 -0.04 2.28 2.25 2kruA4 PRO 39 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 2kruA4 PRO 39 HG2 -0.03 -0.02 0.01 -0.04 2.03 1.95 2kruA4 PRO 39 HG3 -0.02 0.08 0.04 -0.04 2.03 2.09 2kruA4 PRO 39 HD2 -0.04 0.06 0.26 -0.04 3.68 3.91 2kruA4 PRO 39 HD3 -0.04 0.32 0.04 -0.04 3.65 3.94 2kruA4 VAL 40 H -0.07 0.14 -0.27 -0.55 8.24 7.49 2kruA4 VAL 40 HA -0.09 0.17 0.99 -0.75 4.13 4.45 2kruA4 VAL 40 HB -0.06 -0.04 0.06 -0.04 2.12 2.04 2kruA4 VAL 40 HG13 -0.06 -0.01 -0.16 -0.04 0.97 0.70 2kruA4 VAL 40 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.78 2kruA4 VAL 41 H -0.28 0.80 0.08 -0.55 8.24 8.30 2kruA4 VAL 41 HA -0.29 0.12 0.84 -0.75 4.13 4.05 2kruA4 VAL 41 HB -1.43 -0.03 0.04 -0.04 2.12 0.66 2kruA4 VAL 41 HG13 -1.14 0.00 -0.14 -0.04 0.97 -0.34 2kruA4 VAL 41 HG23 -0.55 0.02 -0.24 -0.04 0.95 0.14 2kruA4 THR 42 H -0.13 0.25 0.09 -0.55 8.28 7.95 2kruA4 THR 42 HA -0.08 0.13 0.78 -0.75 4.39 4.47 2kruA4 THR 42 HB -0.01 -0.14 0.20 -0.04 4.32 4.32 2kruA4 THR 42 HG23 -0.04 0.05 -0.05 -0.04 1.22 1.14 2kruA4 ALA 43 H 0.01 0.18 0.13 -0.55 8.40 8.18 2kruA4 ALA 43 HA 0.12 0.15 0.37 -0.75 4.34 4.22 2kruA4 ALA 43 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 2kruA4 ASP 44 H 0.02 0.03 -0.16 -0.55 8.40 7.75 2kruA4 ASP 44 HA 0.03 0.16 0.46 -0.75 4.63 4.52 2kruA4 ASP 44 HB2 0.02 0.03 0.09 -0.04 2.71 2.81 2kruA4 ASP 44 HB3 0.01 -0.08 0.07 -0.04 2.70 2.67 2kruA4 VAL 45 H 0.01 -0.03 -0.24 -0.55 8.24 7.43 2kruA4 VAL 45 HA 0.10 0.15 0.33 -0.75 4.13 3.96 2kruA4 VAL 45 HB -0.06 -0.04 0.15 -0.04 2.12 2.13 2kruA4 VAL 45 HG13 0.06 0.04 -0.09 -0.04 0.97 0.95 2kruA4 VAL 45 HG23 -0.05 0.06 0.12 -0.04 0.95 1.04 2kruA4 PHE 46 H 0.10 0.53 -0.19 -0.55 8.34 8.23 2kruA4 PHE 46 HA -0.07 0.07 0.31 -0.75 4.62 4.18 2kruA4 PHE 46 HB2 -0.14 0.02 -0.01 -0.04 3.15 2.97 2kruA4 PHE 46 HB3 -0.02 -0.00 0.03 -0.04 3.06 3.03 2kruA4 PHE 46 HD2 0.04 -0.02 -0.05 -0.04 7.28 7.20 2kruA4 PHE 46 HE2 0.17 0.02 -0.33 -0.04 7.38 7.20 2kruA4 PHE 46 HZ 0.13 0.05 -0.10 -0.04 7.32 7.36 2kruA4 ARG 47 H 0.05 0.51 -0.23 -0.55 8.46 8.23 2kruA4 ARG 47 HA -0.19 0.06 0.54 -0.75 4.34 3.99 2kruA4 ARG 47 HB2 -0.02 -0.00 0.11 -0.04 1.90 1.95 2kruA4 ARG 47 HB3 -0.01 0.07 0.15 -0.04 1.80 1.97 2kruA4 ARG 47 HG2 -0.05 -0.01 -0.18 -0.04 1.67 1.39 2kruA4 ARG 47 HG3 -0.08 -0.01 0.03 -0.04 1.67 1.57 2kruA4 ARG 47 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.12 2kruA4 ARG 47 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.11 2kruA4 LYS 48 H 0.00 0.47 -0.22 -0.55 8.42 8.12 2kruA4 LYS 48 HA -0.00 0.03 0.40 -0.75 4.32 3.99 2kruA4 LYS 48 HB2 0.07 0.20 0.15 -0.04 1.87 2.25 2kruA4 LYS 48 HB3 0.22 0.07 0.07 -0.04 1.79 2.11 2kruA4 LYS 48 HG2 0.24 0.02 -0.05 -0.04 1.46 1.64 2kruA4 LYS 48 HG3 0.09 -0.03 0.05 -0.04 1.46 1.53 2kruA4 LYS 48 HD2 0.08 -0.02 -0.06 -0.04 1.69 1.66 2kruA4 LYS 48 HD3 0.07 0.02 -0.02 -0.04 1.68 1.70 2kruA4 LYS 48 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.97 2kruA4 LYS 48 HE3 0.05 0.07 -0.02 -0.04 2.99 3.05 2kruA4 ALA 49 H -0.15 0.45 -0.32 -0.55 8.40 7.85 2kruA4 ALA 49 HA -1.21 0.07 0.44 -0.75 4.34 2.88 2kruA4 ALA 49 HB3 -0.27 0.05 0.06 -0.04 1.41 1.20 2kruA4 LYS 50 H -0.30 0.46 -0.17 -0.55 8.42 7.85 2kruA4 LYS 50 HA -0.18 0.02 0.36 -0.75 4.32 3.77 2kruA4 LYS 50 HB2 -0.23 0.13 0.14 -0.04 1.87 1.88 2kruA4 LYS 50 HB3 -0.17 -0.06 0.02 -0.04 1.79 1.54 2kruA4 LYS 50 HG2 -0.33 -0.04 0.01 -0.04 1.46 1.05 2kruA4 LYS 50 HG3 -0.66 0.25 0.11 -0.04 1.46 1.13 2kruA4 LYS 50 HD2 -0.34 -0.02 -0.02 -0.04 1.69 1.28 2kruA4 LYS 50 HD3 -0.22 -0.02 -0.02 -0.04 1.68 1.38 2kruA4 LYS 50 HE2 -0.32 -0.02 -0.05 -0.04 2.99 2.56 2kruA4 LYS 50 HE3 -1.27 -0.03 -0.10 -0.04 2.99 1.55 2kruA4 GLU 51 H -0.12 0.44 -0.33 -0.55 8.60 8.03 2kruA4 GLU 51 HA -0.04 -0.02 0.50 -0.75 4.29 3.98 2kruA4 GLU 51 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 2kruA4 GLU 51 HB3 -0.01 0.17 0.16 -0.04 1.99 2.26 2kruA4 GLU 51 HG2 0.03 0.06 -0.26 -0.04 2.34 2.13 2kruA4 GLU 51 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 2kruA4 HIS 52 H -0.06 0.39 -0.25 -0.55 8.41 7.94 2kruA4 HIS 52 HA -0.03 0.02 0.38 -0.75 4.63 4.25 2kruA4 HIS 52 HB2 -0.07 0.03 0.12 -0.04 3.26 3.30 2kruA4 HIS 52 HB3 -0.38 0.04 0.14 -0.04 3.20 2.95 2kruA4 HIS 52 HD2 0.03 -0.00 -0.14 -0.04 6.97 6.81 2kruA4 HIS 52 HE1 0.09 -0.03 -0.00 -0.04 7.75 7.76 2kruA4 LEU 53 H -0.08 0.50 -0.17 -0.55 8.37 8.07 2kruA4 LEU 53 HA -0.05 0.05 0.53 -0.75 4.35 4.13 2kruA4 LEU 53 HB2 -0.08 -0.05 0.08 -0.04 1.64 1.56 2kruA4 LEU 53 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.47 2kruA4 LEU 53 HG -0.12 0.22 -0.02 -0.04 1.64 1.68 2kruA4 LEU 53 HD13 -0.03 -0.04 -0.12 -0.04 0.93 0.69 2kruA4 LEU 53 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2kruA4 GLY 54 H -0.07 0.48 -0.04 -0.55 8.43 8.26 2kruA4 GLY 54 HA2 -0.04 0.06 0.20 -0.51 4.01 3.71 2kruA4 GLY 54 HA3 -0.04 0.14 0.86 -0.51 4.01 4.47 2kruA4 GLY 55 H -0.05 0.34 0.17 -0.55 8.43 8.34 2kruA4 GLY 55 HA2 -0.03 0.10 0.77 -0.51 4.01 4.33 2kruA4 GLY 55 HA3 -0.05 -0.01 0.27 -0.51 4.01 3.71 2kruA4 LEU 56 H -0.00 0.20 0.09 -0.55 8.37 8.10 2kruA4 LEU 56 HA 0.02 0.08 0.41 -0.75 4.35 4.10 2kruA4 LEU 56 HB2 0.00 0.05 0.06 -0.04 1.64 1.72 2kruA4 LEU 56 HB3 0.01 0.00 0.24 -0.04 1.64 1.85 2kruA4 LEU 56 HG 0.02 -0.01 -0.05 -0.04 1.64 1.57 2kruA4 LEU 56 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 2kruA4 LEU 56 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87 2kruA4 GLU 57 H 0.06 0.41 0.15 -0.55 8.60 8.67 2kruA4 GLU 57 HA 0.17 -0.06 0.37 -0.75 4.29 4.02 2kruA4 GLU 57 HB2 0.06 0.20 -0.44 -0.04 2.09 1.88 2kruA4 GLU 57 HB3 0.10 -0.07 -0.03 -0.04 1.99 1.95 2kruA4 GLU 57 HG2 0.05 -0.00 -0.07 -0.04 2.34 2.27 2kruA4 GLU 57 HG3 0.04 0.03 -0.06 -0.04 2.34 2.30 2kruA4 HIS 58 H 0.18 0.00 0.14 -0.55 8.41 8.19 2kruA4 HIS 58 HA 0.04 0.10 0.22 -0.75 4.63 4.24 2kruA4 HIS 58 HB2 -0.03 0.27 -0.08 -0.04 3.26 3.38 2kruA4 HIS 58 HB3 -0.10 -0.04 -0.00 -0.04 3.20 3.01 2kruA4 HIS 58 HD2 -0.02 0.08 0.06 -0.04 6.97 7.05 2kruA4 HIS 58 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.69 2kruA4 HIS 59 H 0.19 0.09 0.11 -0.55 8.41 8.26 2kruA4 HIS 59 HA -0.04 0.14 0.47 -0.75 4.63 4.45 2kruA4 HIS 59 HB2 -0.02 0.01 0.21 -0.04 3.26 3.43 2kruA4 HIS 59 HB3 -0.04 0.03 0.03 -0.04 3.20 3.18 2kruA4 HIS 59 HD2 0.01 -0.16 0.09 -0.04 6.97 6.87 2kruA4 HIS 59 HE1 0.00 0.00 -0.00 -0.04 7.75 7.71 2kruA4 HIS 60 H 0.03 0.40 0.33 -0.55 8.41 8.63 2kruA4 HIS 60 HA -0.00 0.19 0.66 -0.75 4.63 4.73 2kruA4 HIS 60 HB2 -0.02 0.05 0.03 -0.04 3.26 3.28 2kruA4 HIS 60 HB3 0.04 -0.01 0.14 -0.04 3.20 3.32 2kruA4 HIS 60 HD2 -0.12 -0.06 -0.45 -0.04 6.97 6.30 2kruA4 HIS 60 HE1 -0.03 -0.02 -0.00 -0.04 7.75 7.66 2kruA4 HIS 61 H -0.07 0.09 0.10 -0.55 8.41 7.99 2kruA4 HIS 61 HA -0.11 0.02 0.39 -0.75 4.63 4.17 2kruA4 HIS 61 HB2 0.00 0.05 0.12 -0.04 3.26 3.38 2kruA4 HIS 61 HB3 0.02 0.18 -0.02 -0.04 3.20 3.34 2kruA4 HIS 61 HD2 0.07 -0.02 -0.13 -0.04 6.97 6.85 2kruA4 HIS 61 HE1 -0.03 0.05 -0.10 -0.04 7.75 7.62 2kruA4 HIS 62 H -0.28 0.11 0.10 -0.55 8.41 7.80 2kruA4 HIS 62 HA 0.04 0.13 0.74 -0.75 4.63 4.78 2kruA4 HIS 62 HB2 0.10 -0.00 0.06 -0.04 3.26 3.38 2kruA4 HIS 62 HB3 0.09 0.03 0.10 -0.04 3.20 3.38 2kruA4 HIS 62 HD2 0.16 -0.02 -0.10 -0.04 6.97 6.97 2kruA4 HIS 62 HE1 0.04 0.02 -0.00 -0.04 7.75 7.77 2kruA4 HIS 63 H 0.20 0.12 0.05 -0.55 8.41 8.23 2kruA4 HIS 63 HA 0.08 0.04 0.17 -0.75 4.63 4.17 2kruA4 HIS 63 HB2 0.06 -0.03 -0.10 -0.04 3.26 3.15 2kruA4 HIS 63 HB3 0.20 0.21 -0.11 -0.04 3.20 3.46 2kruA4 HIS 63 HD2 0.08 0.04 0.01 -0.04 6.97 7.06 2kruA4 HIS 63 HE1 0.03 -0.03 -0.00 -0.04 7.75 7.71