============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 6 0.840 69.452 -4.159 -2.723 -99.200 -91.000 TYR 28 0.840 55.545 -8.460 -9.420 -99.200 -91.000 PHE 38 1.000 66.316 -1.856 -7.055 -99.200 -91.000 TYR 39 0.840 60.852 2.762 -4.646 -99.200 -91.000 HIS 44 0.900 71.110 8.347 -1.955 -99.200 -91.000 TYR 55 0.840 75.140 15.139 -7.416 -99.200 -91.000 TRP 63 1.040 66.345 12.932 -3.447 -99.200 -91.000 TRP6 63 1.020 67.885 12.467 -5.238 -99.200 -91.000 HIS 65 0.900 65.059 23.013 -4.787 -99.200 -91.000 HIS 68 0.900 68.971 24.950 -6.817 -99.200 -91.000 HIS 69 0.900 74.917 22.430 -10.877 -99.200 -91.000 HIS 70 0.900 76.848 24.673 -4.851 -99.200 -91.000 HIS 71 0.900 80.600 23.935 -11.916 -99.200 -91.000 HIS 72 0.900 83.017 18.513 -6.854 -99.200 -91.000 HIS 73 0.900 91.342 18.381 -7.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5sA4 GLY 1 HA2 0.08 -0.05 0.19 -0.51 4.01 3.71 2k5sA4 GLY 1 HA3 0.08 0.01 0.20 -0.51 4.01 3.79 2k5sA4 THR 2 H 0.04 0.10 0.11 -0.55 8.28 7.98 2k5sA4 THR 2 HA -0.04 0.17 0.55 -0.75 4.39 4.32 2k5sA4 THR 2 HB -0.01 -0.08 0.16 -0.04 4.32 4.35 2k5sA4 THR 2 HG23 0.00 0.05 0.05 -0.04 1.22 1.29 2k5sA4 LYS 3 H -0.08 0.22 0.17 -0.55 8.42 8.18 2k5sA4 LYS 3 HA -0.16 0.10 0.47 -0.75 4.32 3.98 2k5sA4 LYS 3 HB2 -0.16 0.07 0.14 -0.04 1.87 1.88 2k5sA4 LYS 3 HB3 -0.07 0.04 0.06 -0.04 1.79 1.78 2k5sA4 LYS 3 HG2 -0.05 -0.14 0.11 -0.04 1.46 1.34 2k5sA4 LYS 3 HG3 -0.24 0.04 0.05 -0.04 1.46 1.26 2k5sA4 LYS 3 HD2 -0.09 0.01 -0.01 -0.04 1.69 1.57 2k5sA4 LYS 3 HD3 -0.12 0.02 -0.01 -0.04 1.68 1.54 2k5sA4 LYS 3 HE2 -0.13 0.02 0.03 -0.04 2.99 2.86 2k5sA4 LYS 3 HE3 -0.12 -0.00 0.02 -0.04 2.99 2.85 2k5sA4 THR 4 H 0.01 0.05 -0.47 -0.55 8.28 7.32 2k5sA4 THR 4 HA 0.02 0.08 0.33 -0.75 4.39 4.08 2k5sA4 THR 4 HB 0.03 0.08 -0.03 -0.04 4.32 4.36 2k5sA4 THR 4 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 2k5sA4 ASP 5 H 0.10 0.20 -0.18 -0.55 8.40 7.96 2k5sA4 ASP 5 HA 0.05 0.03 0.32 -0.75 4.63 4.28 2k5sA4 ASP 5 HB2 0.25 0.14 0.00 -0.04 2.71 3.06 2k5sA4 ASP 5 HB3 0.06 0.03 -0.03 -0.04 2.70 2.72 2k5sA4 TYR 6 H 0.38 0.15 -0.48 -0.55 8.29 7.79 2k5sA4 TYR 6 HA -0.02 0.05 0.36 -0.75 4.56 4.20 2k5sA4 TYR 6 HB2 -0.04 0.07 0.16 -0.04 3.06 3.21 2k5sA4 TYR 6 HB3 -0.13 -0.00 -0.11 -0.04 2.98 2.69 2k5sA4 TYR 6 HD2 0.05 -0.03 -0.18 -0.04 7.15 6.95 2k5sA4 TYR 6 HE2 0.13 -0.01 -0.13 -0.04 6.85 6.80 2k5sA4 LEU 7 H 0.08 0.63 0.07 -0.55 8.37 8.60 2k5sA4 LEU 7 HA -0.05 0.02 0.37 -0.75 4.35 3.93 2k5sA4 LEU 7 HB2 0.01 0.07 0.10 -0.04 1.64 1.77 2k5sA4 LEU 7 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.56 2k5sA4 LEU 7 HG -0.04 -0.05 0.02 -0.04 1.64 1.53 2k5sA4 LEU 7 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2k5sA4 LEU 7 HD23 -0.10 0.00 -0.02 -0.04 0.89 0.74 2k5sA4 MET 8 H 0.02 0.64 -0.12 -0.55 8.47 8.46 2k5sA4 MET 8 HA 0.00 0.07 0.39 -0.75 4.52 4.23 2k5sA4 MET 8 HB2 0.02 0.01 0.06 -0.04 2.15 2.20 2k5sA4 MET 8 HB3 0.01 0.01 -0.08 -0.04 2.03 1.93 2k5sA4 MET 8 HG2 0.01 -0.00 -0.03 -0.04 2.63 2.57 2k5sA4 MET 8 HG3 0.02 0.04 0.03 -0.04 2.56 2.62 2k5sA4 MET 8 HE3 0.01 0.01 -0.06 -0.04 2.10 2.02 2k5sA4 ARG 9 H -0.00 0.30 -0.09 -0.55 8.46 8.11 2k5sA4 ARG 9 HA -0.01 0.01 0.30 -0.75 4.34 3.88 2k5sA4 ARG 9 HB2 -0.02 0.03 0.19 -0.04 1.90 2.05 2k5sA4 ARG 9 HB3 -0.05 0.05 0.17 -0.04 1.80 1.93 2k5sA4 ARG 9 HG2 -0.02 -0.01 -0.15 -0.04 1.67 1.45 2k5sA4 ARG 9 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 2k5sA4 ARG 9 HD2 -0.03 -0.00 -0.02 -0.04 3.22 3.12 2k5sA4 ARG 9 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.09 2k5sA4 LEU 10 H -0.08 0.53 -0.29 -0.55 8.37 7.98 2k5sA4 LEU 10 HA -0.09 0.00 0.44 -0.75 4.35 3.94 2k5sA4 LEU 10 HB2 -0.15 0.05 0.15 -0.04 1.64 1.64 2k5sA4 LEU 10 HB3 -0.17 -0.05 -0.05 -0.04 1.64 1.32 2k5sA4 LEU 10 HG -0.33 0.09 0.09 -0.04 1.64 1.46 2k5sA4 LEU 10 HD13 -0.77 -0.05 -0.08 -0.04 0.93 -0.01 2k5sA4 LEU 10 HD23 -0.38 -0.02 0.01 -0.04 0.89 0.45 2k5sA4 ARG 11 H -0.05 0.50 0.00 -0.55 8.46 8.36 2k5sA4 ARG 11 HA -0.01 -0.05 0.39 -0.75 4.34 3.92 2k5sA4 ARG 11 HB2 0.00 -0.07 0.17 -0.04 1.90 1.96 2k5sA4 ARG 11 HB3 0.00 0.07 0.14 -0.04 1.80 1.97 2k5sA4 ARG 11 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.61 2k5sA4 ARG 11 HG3 0.02 -0.01 0.15 -0.04 1.67 1.80 2k5sA4 ARG 11 HD2 0.07 -0.01 -0.03 -0.04 3.22 3.20 2k5sA4 ARG 11 HD3 0.06 -0.07 -0.03 -0.04 3.22 3.14 2k5sA4 LYS 12 H -0.02 0.40 -0.73 -0.55 8.42 7.52 2k5sA4 LYS 12 HA 0.00 0.11 0.69 -0.75 4.32 4.36 2k5sA4 LYS 12 HB2 -0.00 0.14 0.01 -0.04 1.87 1.98 2k5sA4 LYS 12 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.75 2k5sA4 LYS 12 HG2 0.00 -0.07 -0.05 -0.04 1.46 1.30 2k5sA4 LYS 12 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.40 2k5sA4 LYS 12 HD2 0.01 0.00 -0.54 -0.04 1.69 1.11 2k5sA4 LYS 12 HD3 0.00 0.18 -0.07 -0.04 1.68 1.76 2k5sA4 LYS 12 HE2 0.02 -0.02 -0.09 -0.04 2.99 2.85 2k5sA4 LYS 12 HE3 0.01 -0.06 -0.07 -0.04 2.99 2.83 2k5sA4 CYS 13 H -0.02 0.73 -0.22 -0.55 8.50 8.44 2k5sA4 CYS 13 HA -0.01 0.00 0.40 -0.75 4.58 4.22 2k5sA4 CYS 13 HB2 -0.01 -0.14 0.10 -0.04 2.97 2.88 2k5sA4 CYS 13 HB3 -0.02 0.05 0.25 -0.04 2.97 3.20 2k5sA4 THR 14 H -0.01 0.19 -0.25 -0.55 8.28 7.66 2k5sA4 THR 14 HA -0.00 0.05 0.25 -0.75 4.39 3.93 2k5sA4 THR 14 HB -0.00 0.04 0.25 -0.04 4.32 4.57 2k5sA4 THR 14 HG23 -0.00 -0.03 0.09 -0.04 1.22 1.24 2k5sA4 THR 15 H -0.01 0.13 -0.48 -0.55 8.28 7.37 2k5sA4 THR 15 HA -0.01 0.20 0.79 -0.75 4.39 4.62 2k5sA4 THR 15 HB -0.00 -0.17 -0.05 -0.04 4.32 4.06 2k5sA4 THR 15 HG23 -0.00 0.05 -0.17 -0.04 1.22 1.06 2k5sA4 ILE 16 H -0.01 0.28 0.13 -0.55 8.25 8.11 2k5sA4 ILE 16 HA -0.01 0.15 0.52 -0.75 4.18 4.08 2k5sA4 ILE 16 HB -0.00 -0.06 0.16 -0.04 1.89 1.94 2k5sA4 ILE 16 HG12 -0.01 0.03 -0.02 -0.04 1.49 1.46 2k5sA4 ILE 16 HG13 -0.01 -0.00 0.02 -0.04 1.21 1.18 2k5sA4 ILE 16 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.77 2k5sA4 ILE 16 HD13 -0.01 0.04 -0.06 -0.04 0.88 0.82 2k5sA4 ASP 17 H -0.00 0.21 0.07 -0.55 8.40 8.12 2k5sA4 ASP 17 HA 0.00 0.10 0.29 -0.75 4.63 4.26 2k5sA4 ASP 17 HB2 0.00 0.05 0.08 -0.04 2.71 2.80 2k5sA4 ASP 17 HB3 0.00 0.05 0.13 -0.04 2.70 2.83 2k5sA4 THR 18 H -0.00 -0.03 -1.20 -0.55 8.28 6.51 2k5sA4 THR 18 HA 0.00 0.09 0.59 -0.75 4.39 4.32 2k5sA4 THR 18 HB -0.00 0.14 -0.01 -0.04 4.32 4.41 2k5sA4 THR 18 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 2k5sA4 LEU 19 H -0.00 0.43 0.03 -0.55 8.37 8.28 2k5sA4 LEU 19 HA 0.00 0.00 0.36 -0.75 4.35 3.96 2k5sA4 LEU 19 HB2 -0.02 0.10 0.23 -0.04 1.64 1.91 2k5sA4 LEU 19 HB3 -0.01 0.06 0.12 -0.04 1.64 1.77 2k5sA4 LEU 19 HG -0.01 -0.08 0.03 -0.04 1.64 1.53 2k5sA4 LEU 19 HD13 -0.07 -0.00 0.04 -0.04 0.93 0.86 2k5sA4 LEU 19 HD23 -0.05 -0.00 -0.08 -0.04 0.89 0.72 2k5sA4 GLU 20 H 0.01 0.28 -0.69 -0.55 8.60 7.66 2k5sA4 GLU 20 HA 0.02 0.01 0.40 -0.75 4.29 3.97 2k5sA4 GLU 20 HB2 0.01 0.18 0.06 -0.04 2.09 2.30 2k5sA4 GLU 20 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.89 2k5sA4 GLU 20 HG2 0.01 0.02 -0.05 -0.04 2.34 2.27 2k5sA4 GLU 20 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 2k5sA4 ARG 21 H 0.01 0.22 -0.03 -0.55 8.46 8.11 2k5sA4 ARG 21 HA 0.01 -0.01 0.37 -0.75 4.34 3.96 2k5sA4 ARG 21 HB2 0.01 0.02 0.20 -0.04 1.90 2.08 2k5sA4 ARG 21 HB3 0.01 0.06 0.18 -0.04 1.80 2.00 2k5sA4 ARG 21 HG2 0.00 -0.01 -0.18 -0.04 1.67 1.45 2k5sA4 ARG 21 HG3 0.00 -0.03 0.06 -0.04 1.67 1.67 2k5sA4 ARG 21 HD2 0.00 -0.00 0.02 -0.04 3.22 3.19 2k5sA4 ARG 21 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 2k5sA4 VAL 22 H 0.02 0.48 -0.23 -0.55 8.24 7.96 2k5sA4 VAL 22 HA 0.01 0.04 0.44 -0.75 4.13 3.86 2k5sA4 VAL 22 HB 0.05 0.10 0.07 -0.04 2.12 2.30 2k5sA4 VAL 22 HG13 0.12 -0.01 -0.14 -0.04 0.97 0.89 2k5sA4 VAL 22 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 2k5sA4 ILE 23 H 0.06 0.52 -0.03 -0.55 8.25 8.26 2k5sA4 ILE 23 HA 0.03 -0.05 0.34 -0.75 4.18 3.75 2k5sA4 ILE 23 HB 0.03 0.12 0.19 -0.04 1.89 2.19 2k5sA4 ILE 23 HG12 0.22 -0.09 0.02 -0.04 1.49 1.60 2k5sA4 ILE 23 HG13 0.15 0.13 0.15 -0.04 1.21 1.60 2k5sA4 ILE 23 HG23 -0.03 -0.03 -0.13 -0.04 0.93 0.70 2k5sA4 ILE 23 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.68 2k5sA4 GLU 24 H 0.00 0.53 -0.25 -0.55 8.60 8.34 2k5sA4 GLU 24 HA -0.02 -0.02 0.36 -0.75 4.29 3.86 2k5sA4 GLU 24 HB2 0.02 -0.01 0.08 -0.04 2.09 2.13 2k5sA4 GLU 24 HB3 0.02 0.17 0.07 -0.04 1.99 2.20 2k5sA4 GLU 24 HG2 0.07 0.02 -0.16 -0.04 2.34 2.22 2k5sA4 GLU 24 HG3 0.07 -0.06 0.08 -0.04 2.34 2.39 2k5sA4 LYS 25 H -0.02 0.32 -0.49 -0.55 8.42 7.67 2k5sA4 LYS 25 HA 0.01 0.01 0.48 -0.75 4.32 4.07 2k5sA4 LYS 25 HB2 -0.01 0.06 0.21 -0.04 1.87 2.08 2k5sA4 LYS 25 HB3 -0.04 0.01 0.19 -0.04 1.79 1.90 2k5sA4 LYS 25 HG2 -0.03 -0.05 -0.04 -0.04 1.46 1.30 2k5sA4 LYS 25 HG3 -0.01 -0.02 0.06 -0.04 1.46 1.45 2k5sA4 LYS 25 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2k5sA4 LYS 25 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 2k5sA4 LYS 25 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2k5sA4 LYS 25 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 2k5sA4 ASN 26 H -0.17 0.50 0.01 -0.55 8.53 8.31 2k5sA4 ASN 26 HA -0.28 -0.02 0.29 -0.75 4.76 4.00 2k5sA4 ASN 26 HB2 -0.69 0.23 0.05 -0.04 2.88 2.42 2k5sA4 ASN 26 HB3 -1.03 -0.11 -0.04 -0.04 2.79 1.56 2k5sA4 ASN 26 HD21 -0.07 0.02 -0.06 -0.04 7.03 6.87 2k5sA4 ASN 26 HD22 -0.56 -0.03 -0.04 -0.04 7.74 7.07 2k5sA4 LYS 27 H -0.16 0.37 -0.80 -0.55 8.42 7.27 2k5sA4 LYS 27 HA -0.23 -0.08 0.32 -0.75 4.32 3.57 2k5sA4 LYS 27 HB2 -0.13 0.03 0.15 -0.04 1.87 1.88 2k5sA4 LYS 27 HB3 -0.16 0.13 0.14 -0.04 1.79 1.87 2k5sA4 LYS 27 HG2 -0.76 -0.04 -0.16 -0.04 1.46 0.46 2k5sA4 LYS 27 HG3 -0.25 -0.09 0.03 -0.04 1.46 1.11 2k5sA4 LYS 27 HD2 -0.09 -0.01 0.01 -0.04 1.69 1.55 2k5sA4 LYS 27 HD3 -0.12 0.06 0.03 -0.04 1.68 1.61 2k5sA4 LYS 27 HE2 -0.07 0.00 -0.00 -0.04 2.99 2.88 2k5sA4 LYS 27 HE3 -0.28 -0.00 -0.02 -0.04 2.99 2.65 2k5sA4 TYR 28 H 0.16 0.34 -0.05 -0.55 8.29 8.19 2k5sA4 TYR 28 HA -0.04 0.08 0.68 -0.75 4.56 4.53 2k5sA4 TYR 28 HB2 -0.04 0.05 0.08 -0.04 3.06 3.11 2k5sA4 TYR 28 HB3 -0.03 -0.00 0.03 -0.04 2.98 2.93 2k5sA4 TYR 28 HD2 -0.03 0.07 0.06 -0.04 7.15 7.21 2k5sA4 TYR 28 HE2 -0.02 0.01 0.01 -0.04 6.85 6.81 2k5sA4 GLU 29 H 0.02 0.21 -0.10 -0.55 8.60 8.19 2k5sA4 GLU 29 HA 0.01 0.10 0.46 -0.75 4.29 4.11 2k5sA4 GLU 29 HB2 -0.03 -0.01 0.12 -0.04 2.09 2.13 2k5sA4 GLU 29 HB3 -0.01 -0.02 0.07 -0.04 1.99 2.00 2k5sA4 GLU 29 HG2 -0.06 0.13 0.03 -0.04 2.34 2.40 2k5sA4 GLU 29 HG3 -0.12 0.09 -0.07 -0.04 2.34 2.20 2k5sA4 LEU 30 H -0.08 0.14 -0.74 -0.55 8.37 7.14 2k5sA4 LEU 30 HA -0.01 0.15 0.81 -0.75 4.35 4.55 2k5sA4 LEU 30 HB2 -0.19 0.30 0.07 -0.04 1.64 1.78 2k5sA4 LEU 30 HB3 -0.05 -0.13 0.00 -0.04 1.64 1.42 2k5sA4 LEU 30 HG 0.08 -0.00 -0.04 -0.04 1.64 1.63 2k5sA4 LEU 30 HD13 -0.13 0.06 -0.27 -0.04 0.93 0.56 2k5sA4 LEU 30 HD23 -0.13 -0.02 -0.13 -0.04 0.89 0.57 2k5sA4 SER 31 H -0.10 0.20 0.07 -0.55 8.46 8.09 2k5sA4 SER 31 HA -0.09 0.20 0.45 -0.75 4.49 4.30 2k5sA4 SER 31 HB2 -0.03 -0.10 0.23 -0.04 3.95 4.01 2k5sA4 SER 31 HB3 -0.02 0.21 0.01 -0.04 3.93 4.09 2k5sA4 ASP 32 H -0.04 0.25 0.18 -0.55 8.40 8.24 2k5sA4 ASP 32 HA 0.03 0.07 0.35 -0.75 4.63 4.33 2k5sA4 ASP 32 HB2 -0.01 0.07 0.16 -0.04 2.71 2.88 2k5sA4 ASP 32 HB3 -0.01 -0.06 0.14 -0.04 2.70 2.73 2k5sA4 ASP 33 H 0.00 0.12 -0.20 -0.55 8.40 7.78 2k5sA4 ASP 33 HA 0.01 0.05 0.28 -0.75 4.63 4.22 2k5sA4 ASP 33 HB2 0.01 -0.00 0.07 -0.04 2.71 2.75 2k5sA4 ASP 33 HB3 0.01 0.05 -0.03 -0.04 2.70 2.69 2k5sA4 GLU 34 H 0.02 0.25 -0.47 -0.55 8.60 7.85 2k5sA4 GLU 34 HA 0.04 0.09 0.60 -0.75 4.29 4.26 2k5sA4 GLU 34 HB2 0.02 0.08 -0.23 -0.04 2.09 1.92 2k5sA4 GLU 34 HB3 0.08 -0.05 -0.10 -0.04 1.99 1.88 2k5sA4 GLU 34 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.30 2k5sA4 GLU 34 HG3 0.02 -0.05 -0.09 -0.04 2.34 2.18 2k5sA4 LEU 35 H 0.03 0.84 0.01 -0.55 8.37 8.70 2k5sA4 LEU 35 HA 0.04 -0.02 0.26 -0.75 4.35 3.88 2k5sA4 LEU 35 HB2 0.08 0.05 -0.06 -0.04 1.64 1.67 2k5sA4 LEU 35 HB3 0.28 -0.00 -0.09 -0.04 1.64 1.78 2k5sA4 LEU 35 HG 0.00 0.02 -0.07 -0.04 1.64 1.55 2k5sA4 LEU 35 HD13 -0.37 -0.00 -0.04 -0.04 0.93 0.47 2k5sA4 LEU 35 HD23 -0.15 0.08 -0.07 -0.04 0.89 0.70 2k5sA4 GLU 36 H 0.10 0.29 -0.97 -0.55 8.60 7.47 2k5sA4 GLU 36 HA 0.20 0.04 0.30 -0.75 4.29 4.08 2k5sA4 GLU 36 HB2 0.05 0.09 0.08 -0.04 2.09 2.27 2k5sA4 GLU 36 HB3 0.06 -0.04 0.03 -0.04 1.99 1.99 2k5sA4 GLU 36 HG2 0.07 -0.05 0.01 -0.04 2.34 2.33 2k5sA4 GLU 36 HG3 0.06 0.18 -0.01 -0.04 2.34 2.52 2k5sA4 LEU 37 H 0.07 0.60 -0.10 -0.55 8.37 8.40 2k5sA4 LEU 37 HA -0.05 0.02 0.37 -0.75 4.35 3.93 2k5sA4 LEU 37 HB2 0.14 0.08 0.09 -0.04 1.64 1.91 2k5sA4 LEU 37 HB3 -0.43 -0.05 -0.06 -0.04 1.64 1.06 2k5sA4 LEU 37 HG -0.08 0.00 0.11 -0.04 1.64 1.63 2k5sA4 LEU 37 HD13 -0.20 0.02 0.04 -0.04 0.93 0.75 2k5sA4 LEU 37 HD23 -0.33 -0.02 0.02 -0.04 0.89 0.52 2k5sA4 PHE 38 H 0.32 0.18 -0.22 -0.55 8.34 8.07 2k5sA4 PHE 38 HA 0.05 0.01 0.37 -0.75 4.62 4.30 2k5sA4 PHE 38 HB2 -0.07 -0.04 0.09 -0.04 3.15 3.09 2k5sA4 PHE 38 HB3 -0.42 0.07 -0.02 -0.04 3.06 2.64 2k5sA4 PHE 38 HD2 -0.15 -0.01 -0.05 -0.04 7.28 7.02 2k5sA4 PHE 38 HE2 -0.29 0.01 -0.05 -0.04 7.38 7.01 2k5sA4 PHE 38 HZ -0.15 0.02 -0.07 -0.04 7.32 7.08 2k5sA4 TYR 39 H 0.09 0.53 -0.33 -0.55 8.29 8.04 2k5sA4 TYR 39 HA -0.01 0.06 0.62 -0.75 4.56 4.47 2k5sA4 TYR 39 HB2 0.02 0.03 0.16 -0.04 3.06 3.24 2k5sA4 TYR 39 HB3 -0.02 -0.02 -0.01 -0.04 2.98 2.89 2k5sA4 TYR 39 HD2 -0.00 0.00 -0.12 -0.04 7.15 6.99 2k5sA4 TYR 39 HE2 -0.01 -0.02 -0.07 -0.04 6.85 6.72 2k5sA4 SER 40 H 0.13 0.85 0.18 -0.55 8.46 9.08 2k5sA4 SER 40 HA 0.09 -0.01 0.38 -0.75 4.49 4.21 2k5sA4 SER 40 HB2 0.06 0.01 0.14 -0.04 3.95 4.12 2k5sA4 SER 40 HB3 0.00 0.03 0.07 -0.04 3.93 4.00 2k5sA4 ALA 41 H -0.03 0.36 -0.53 -0.55 8.40 7.66 2k5sA4 ALA 41 HA -0.30 0.04 0.62 -0.75 4.34 3.96 2k5sA4 ALA 41 HB3 -0.11 -0.03 0.03 -0.04 1.41 1.26 2k5sA4 ALA 42 H -0.19 0.46 0.03 -0.55 8.40 8.16 2k5sA4 ALA 42 HA -0.18 -0.02 0.31 -0.75 4.34 3.69 2k5sA4 ALA 42 HB3 -0.24 -0.01 0.12 -0.04 1.41 1.24 2k5sA4 ASP 43 H -0.08 0.46 -0.34 -0.55 8.40 7.90 2k5sA4 ASP 43 HA -0.44 0.05 0.37 -0.75 4.63 3.86 2k5sA4 ASP 43 HB2 -0.38 0.18 0.09 -0.04 2.71 2.56 2k5sA4 ASP 43 HB3 -0.24 -0.02 0.02 -0.04 2.70 2.42 2k5sA4 HIS 44 H 0.61 0.33 -0.17 -0.55 8.41 8.63 2k5sA4 HIS 44 HA 0.59 -0.06 0.36 -0.75 4.63 4.77 2k5sA4 HIS 44 HB2 0.10 0.27 0.12 -0.04 3.26 3.72 2k5sA4 HIS 44 HB3 0.18 -0.12 0.02 -0.04 3.20 3.24 2k5sA4 HIS 44 HD2 0.13 -0.11 0.07 -0.04 6.97 7.02 2k5sA4 HIS 44 HE1 0.20 0.06 0.16 -0.04 7.75 8.12 2k5sA4 ARG 45 H 0.13 0.34 -0.48 -0.55 8.46 7.89 2k5sA4 ARG 45 HA 0.08 0.00 0.40 -0.75 4.34 4.07 2k5sA4 ARG 45 HB2 0.01 -0.05 0.04 -0.04 1.90 1.86 2k5sA4 ARG 45 HB3 -0.02 0.27 0.06 -0.04 1.80 2.07 2k5sA4 ARG 45 HG2 -0.03 0.04 -0.10 -0.04 1.67 1.54 2k5sA4 ARG 45 HG3 -0.01 -0.03 -0.10 -0.04 1.67 1.49 2k5sA4 ARG 45 HD2 0.02 -0.11 0.17 -0.04 3.22 3.25 2k5sA4 ARG 45 HD3 0.02 -0.00 0.12 -0.04 3.22 3.32 2k5sA4 LEU 46 H 0.10 0.87 -0.34 -0.55 8.37 8.46 2k5sA4 LEU 46 HA 0.01 0.06 0.54 -0.75 4.35 4.21 2k5sA4 LEU 46 HB2 -0.11 0.01 0.11 -0.04 1.64 1.61 2k5sA4 LEU 46 HB3 -0.01 0.02 0.14 -0.04 1.64 1.75 2k5sA4 LEU 46 HG 0.03 -0.03 -0.01 -0.04 1.64 1.59 2k5sA4 LEU 46 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 2k5sA4 LEU 46 HD23 0.21 -0.00 -0.24 -0.04 0.89 0.82 2k5sA4 ALA 47 H 0.48 0.28 -0.01 -0.55 8.40 8.60 2k5sA4 ALA 47 HA -0.03 0.12 0.33 -0.75 4.34 4.01 2k5sA4 ALA 47 HB3 -0.30 0.01 0.04 -0.04 1.41 1.12 2k5sA4 GLU 48 H -0.23 0.21 -0.37 -0.55 8.60 7.66 2k5sA4 GLU 48 HA -0.50 -0.01 0.31 -0.75 4.29 3.33 2k5sA4 GLU 48 HB2 0.02 0.08 -0.31 -0.04 2.09 1.84 2k5sA4 GLU 48 HB3 -0.02 -0.14 0.06 -0.04 1.99 1.84 2k5sA4 GLU 48 HG2 0.03 -0.02 0.05 -0.04 2.34 2.36 2k5sA4 GLU 48 HG3 -0.02 0.05 0.02 -0.04 2.34 2.34 2k5sA4 LEU 49 H -0.06 0.26 -0.30 -0.55 8.37 7.72 2k5sA4 LEU 49 HA -0.04 0.04 0.20 -0.75 4.35 3.80 2k5sA4 LEU 49 HB2 -0.02 0.13 0.17 -0.04 1.64 1.88 2k5sA4 LEU 49 HB3 -0.02 -0.10 -0.06 -0.04 1.64 1.42 2k5sA4 LEU 49 HG -0.01 0.10 0.09 -0.04 1.64 1.77 2k5sA4 LEU 49 HD13 -0.01 -0.06 -0.14 -0.04 0.93 0.68 2k5sA4 LEU 49 HD23 -0.01 -0.04 -0.15 -0.04 0.89 0.65 2k5sA4 THR 50 H -0.08 0.39 -0.46 -0.55 8.28 7.59 2k5sA4 THR 50 HA -0.03 -0.04 0.35 -0.75 4.39 3.91 2k5sA4 THR 50 HB -0.10 0.13 0.07 -0.04 4.32 4.38 2k5sA4 THR 50 HG23 -0.02 -0.00 -0.00 -0.04 1.22 1.15 2k5sA4 MET 51 H -0.13 0.31 -0.55 -0.55 8.47 7.54 2k5sA4 MET 51 HA -0.09 0.12 0.79 -0.75 4.52 4.59 2k5sA4 MET 51 HB2 -0.07 -0.19 0.17 -0.04 2.15 2.02 2k5sA4 MET 51 HB3 -0.20 -0.00 0.04 -0.04 2.03 1.83 2k5sA4 MET 51 HG2 -0.18 0.09 0.01 -0.04 2.63 2.50 2k5sA4 MET 51 HG3 -0.16 0.02 0.19 -0.04 2.56 2.57 2k5sA4 MET 51 HE3 0.11 -0.04 0.00 -0.04 2.10 2.14 2k5sA4 ASN 52 H -0.04 -0.14 0.19 -0.55 8.53 7.99 2k5sA4 ASN 52 HA -0.02 0.12 0.30 -0.75 4.76 4.41 2k5sA4 ASN 52 HB2 -0.01 -0.07 0.22 -0.04 2.88 2.99 2k5sA4 ASN 52 HB3 -0.02 0.23 0.25 -0.04 2.79 3.22 2k5sA4 ASN 52 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.97 2k5sA4 ASN 52 HD22 -0.00 -0.05 -0.07 -0.04 7.74 7.58 2k5sA4 LYS 53 H 0.01 0.05 0.13 -0.55 8.42 8.05 2k5sA4 LYS 53 HA 0.04 0.24 0.82 -0.75 4.32 4.67 2k5sA4 LYS 53 HB2 0.17 -0.00 0.13 -0.04 1.87 2.12 2k5sA4 LYS 53 HB3 0.09 -0.01 0.20 -0.04 1.79 2.03 2k5sA4 LYS 53 HG2 0.03 0.13 -0.16 -0.04 1.46 1.42 2k5sA4 LYS 53 HG3 0.04 -0.10 -0.12 -0.04 1.46 1.24 2k5sA4 LYS 53 HD2 0.07 -0.01 0.00 -0.04 1.69 1.71 2k5sA4 LYS 53 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 2k5sA4 LYS 53 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2k5sA4 LYS 53 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 2k5sA4 LEU 54 H 0.16 0.18 0.10 -0.55 8.37 8.27 2k5sA4 LEU 54 HA 0.12 0.14 0.83 -0.75 4.35 4.69 2k5sA4 LEU 54 HB2 0.07 0.05 -0.07 -0.04 1.64 1.65 2k5sA4 LEU 54 HB3 0.10 -0.04 0.17 -0.04 1.64 1.83 2k5sA4 LEU 54 HG 0.10 0.14 -0.10 -0.04 1.64 1.74 2k5sA4 LEU 54 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.92 2k5sA4 LEU 54 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 2k5sA4 TYR 55 H 0.27 0.08 0.01 -0.55 8.29 8.10 2k5sA4 TYR 55 HA 0.04 0.20 0.64 -0.75 4.56 4.68 2k5sA4 TYR 55 HB2 0.08 0.08 0.11 -0.04 3.06 3.29 2k5sA4 TYR 55 HB3 0.03 -0.22 0.17 -0.04 2.98 2.91 2k5sA4 TYR 55 HD2 -0.03 -0.09 -0.23 -0.04 7.15 6.76 2k5sA4 TYR 55 HE2 -0.03 -0.00 -0.08 -0.04 6.85 6.70 2k5sA4 ASP 56 H 0.20 0.03 0.04 -0.55 8.40 8.12 2k5sA4 ASP 56 HA 0.19 -0.04 0.24 -0.75 4.63 4.27 2k5sA4 ASP 56 HB2 0.10 0.11 0.36 -0.04 2.71 3.24 2k5sA4 ASP 56 HB3 0.06 0.03 -0.04 -0.04 2.70 2.71 2k5sA4 LYS 57 H 0.20 -0.00 0.01 -0.55 8.42 8.07 2k5sA4 LYS 57 HA 0.24 0.01 0.34 -0.75 4.32 4.16 2k5sA4 LYS 57 HB2 0.02 0.09 0.28 -0.04 1.87 2.22 2k5sA4 LYS 57 HB3 0.04 -0.04 0.09 -0.04 1.79 1.83 2k5sA4 LYS 57 HG2 0.09 -0.06 0.05 -0.04 1.46 1.50 2k5sA4 LYS 57 HG3 0.11 -0.06 -0.20 -0.04 1.46 1.27 2k5sA4 LYS 57 HD2 0.03 0.17 0.14 -0.04 1.69 1.99 2k5sA4 LYS 57 HD3 0.02 -0.07 0.07 -0.04 1.68 1.67 2k5sA4 LYS 57 HE2 0.04 -0.04 0.02 -0.04 2.99 2.96 2k5sA4 LYS 57 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 2k5sA4 ILE 58 H -0.22 0.18 0.15 -0.55 8.25 7.81 2k5sA4 ILE 58 HA -0.19 0.23 0.93 -0.75 4.18 4.40 2k5sA4 ILE 58 HB -0.22 -0.03 0.15 -0.04 1.89 1.75 2k5sA4 ILE 58 HG12 -0.23 0.01 0.01 -0.04 1.49 1.24 2k5sA4 ILE 58 HG13 -0.15 0.08 0.02 -0.04 1.21 1.12 2k5sA4 ILE 58 HG23 -1.39 0.01 -0.10 -0.04 0.93 -0.59 2k5sA4 ILE 58 HD13 0.03 0.07 -0.19 -0.04 0.88 0.75 2k5sA4 PRO 59 HA -0.06 0.13 0.37 -0.51 4.44 4.38 2k5sA4 PRO 59 HB2 -0.12 -0.15 0.06 -0.04 2.28 2.04 2k5sA4 PRO 59 HB3 -0.07 0.09 0.13 -0.04 2.02 2.13 2k5sA4 PRO 59 HG2 -0.10 0.06 0.07 -0.04 2.03 2.03 2k5sA4 PRO 59 HG3 -0.07 0.09 0.07 -0.04 2.03 2.07 2k5sA4 PRO 59 HD2 -0.18 0.06 0.22 -0.04 3.68 3.74 2k5sA4 PRO 59 HD3 -0.12 0.29 0.14 -0.04 3.65 3.92 2k5sA4 PRO 60 HA 0.05 0.12 0.42 -0.51 4.44 4.52 2k5sA4 PRO 60 HB2 0.04 0.06 0.03 -0.04 2.28 2.36 2k5sA4 PRO 60 HB3 0.07 0.06 0.13 -0.04 2.02 2.24 2k5sA4 PRO 60 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 2k5sA4 PRO 60 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 2k5sA4 PRO 60 HD2 -0.03 0.08 0.24 -0.04 3.68 3.94 2k5sA4 PRO 60 HD3 0.01 0.19 0.21 -0.04 3.65 4.02 2k5sA4 THR 61 H -0.07 0.05 -0.52 -0.55 8.28 7.19 2k5sA4 THR 61 HA 0.02 0.11 0.35 -0.75 4.39 4.12 2k5sA4 THR 61 HB -0.05 -0.03 -0.02 -0.04 4.32 4.18 2k5sA4 THR 61 HG23 0.07 0.01 -0.09 -0.04 1.22 1.17 2k5sA4 VAL 62 H -0.23 0.28 -0.24 -0.55 8.24 7.50 2k5sA4 VAL 62 HA 0.02 0.01 0.47 -0.75 4.13 3.87 2k5sA4 VAL 62 HB -0.96 0.08 0.06 -0.04 2.12 1.26 2k5sA4 VAL 62 HG13 -0.29 0.00 -0.07 -0.04 0.97 0.57 2k5sA4 VAL 62 HG23 -0.19 0.02 0.02 -0.04 0.95 0.75 2k5sA4 TRP 63 H -0.57 0.24 -0.12 -0.55 7.97 6.98 2k5sA4 TRP 63 HA 0.01 0.08 0.28 -0.75 4.62 4.24 2k5sA4 TRP 63 HB2 -0.00 0.07 0.02 -0.04 3.23 3.28 2k5sA4 TRP 63 HB3 0.00 0.03 0.09 -0.04 3.23 3.31 2k5sA4 TRP 63 HD1 0.01 0.02 0.01 -0.04 7.22 7.22 2k5sA4 TRP 63 HE1 -0.05 0.04 -0.01 -0.04 10.20 10.14 2k5sA4 TRP 63 HE3 0.01 0.08 -0.10 -0.04 7.59 7.53 2k5sA4 TRP 63 HZ2 -0.23 -0.06 -0.17 -0.04 7.44 6.94 2k5sA4 TRP 63 HZ3 -0.04 -0.05 -0.05 -0.04 7.13 6.95 2k5sA4 TRP 63 HH2 -0.03 -0.03 -0.08 -0.04 7.19 7.01 2k5sA4 GLN 64 H 0.01 -0.04 -1.22 -0.55 8.47 6.68 2k5sA4 GLN 64 HA -0.01 0.17 0.74 -0.75 4.36 4.50 2k5sA4 GLN 64 HB2 -0.30 0.09 0.05 -0.04 2.15 1.95 2k5sA4 GLN 64 HB3 -0.25 -0.03 0.04 -0.04 2.02 1.75 2k5sA4 GLN 64 HG2 -0.02 0.00 -0.04 -0.04 2.40 2.30 2k5sA4 GLN 64 HG3 0.02 -0.00 -0.10 -0.04 2.39 2.27 2k5sA4 GLN 64 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 2k5sA4 GLN 64 HE22 0.00 -0.04 -0.03 -0.04 7.69 7.58 2k5sA4 HIS 65 H 0.01 0.14 -0.02 -0.55 8.41 8.00 2k5sA4 HIS 65 HA 0.08 0.15 0.76 -0.75 4.63 4.87 2k5sA4 HIS 65 HB2 0.15 -0.10 0.26 -0.04 3.26 3.53 2k5sA4 HIS 65 HB3 0.22 -0.11 0.04 -0.04 3.20 3.31 2k5sA4 HIS 65 HD2 0.14 0.03 -0.02 -0.04 6.97 7.08 2k5sA4 HIS 65 HE1 -0.02 -0.05 0.00 -0.04 7.75 7.63 2k5sA4 VAL 66 H 0.15 0.33 0.29 -0.55 8.24 8.46 2k5sA4 VAL 66 HA 0.07 -0.08 0.27 -0.75 4.13 3.64 2k5sA4 VAL 66 HB 0.10 0.18 0.07 -0.04 2.12 2.44 2k5sA4 VAL 66 HG13 0.15 -0.03 -0.01 -0.04 0.97 1.04 2k5sA4 VAL 66 HG23 0.24 -0.04 -0.34 -0.04 0.95 0.76 2k5sA4 LYS 67 H 0.11 -0.14 -0.09 -0.55 8.42 7.74 2k5sA4 LYS 67 HA -0.01 0.18 0.58 -0.75 4.32 4.31 2k5sA4 LYS 67 HB2 -0.15 -0.13 -0.11 -0.04 1.87 1.45 2k5sA4 LYS 67 HB3 -0.14 -0.04 -0.07 -0.04 1.79 1.50 2k5sA4 LYS 67 HG2 -0.01 0.04 0.08 -0.04 1.46 1.53 2k5sA4 LYS 67 HG3 0.03 0.30 -0.52 -0.04 1.46 1.22 2k5sA4 LYS 67 HD2 -0.03 -0.06 -0.05 -0.04 1.69 1.51 2k5sA4 LYS 67 HD3 -0.04 -0.06 -0.02 -0.04 1.68 1.51 2k5sA4 LYS 67 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.88 2k5sA4 LYS 67 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2k5sA4 HIS 68 H -0.02 -0.05 0.08 -0.55 8.41 7.88 2k5sA4 HIS 68 HA -0.04 0.08 0.40 -0.75 4.63 4.32 2k5sA4 HIS 68 HB2 -0.04 -0.09 0.07 -0.04 3.26 3.16 2k5sA4 HIS 68 HB3 -0.10 0.05 0.06 -0.04 3.20 3.17 2k5sA4 HIS 68 HD2 -0.14 0.03 0.04 -0.04 6.97 6.86 2k5sA4 HIS 68 HE1 -0.43 0.04 -0.00 -0.04 7.75 7.32 2k5sA4 HIS 69 H -0.38 0.25 0.24 -0.55 8.41 7.98 2k5sA4 HIS 69 HA 0.01 0.04 0.36 -0.75 4.63 4.29 2k5sA4 HIS 69 HB2 -0.00 -0.11 0.11 -0.04 3.26 3.22 2k5sA4 HIS 69 HB3 0.09 0.23 -0.06 -0.04 3.20 3.41 2k5sA4 HIS 69 HD2 -0.39 -0.05 -0.21 -0.04 6.97 6.27 2k5sA4 HIS 69 HE1 -0.08 -0.01 -0.05 -0.04 7.75 7.57 2k5sA4 HIS 70 H 0.10 0.25 0.12 -0.55 8.41 8.33 2k5sA4 HIS 70 HA -0.13 0.05 0.65 -0.75 4.63 4.45 2k5sA4 HIS 70 HB2 -0.05 -0.04 -0.03 -0.04 3.26 3.10 2k5sA4 HIS 70 HB3 -0.00 0.09 0.03 -0.04 3.20 3.28 2k5sA4 HIS 70 HD2 -0.03 -0.03 0.10 -0.04 6.97 6.96 2k5sA4 HIS 70 HE1 -0.08 -0.07 -0.03 -0.04 7.75 7.53 2k5sA4 HIS 71 H 0.14 0.10 0.14 -0.55 8.41 8.24 2k5sA4 HIS 71 HA 0.13 0.11 0.55 -0.75 4.63 4.66 2k5sA4 HIS 71 HB2 0.07 -0.02 0.08 -0.04 3.26 3.35 2k5sA4 HIS 71 HB3 0.03 0.04 0.07 -0.04 3.20 3.29 2k5sA4 HIS 71 HD2 0.03 0.04 0.01 -0.04 6.97 7.01 2k5sA4 HIS 71 HE1 0.08 0.02 -0.03 -0.04 7.75 7.78 2k5sA4 HIS 72 H -0.09 0.30 0.24 -0.55 8.41 8.31 2k5sA4 HIS 72 HA 0.09 0.05 0.43 -0.75 4.63 4.44 2k5sA4 HIS 72 HB2 0.06 -0.11 0.08 -0.04 3.26 3.26 2k5sA4 HIS 72 HB3 0.05 0.21 -0.13 -0.04 3.20 3.28 2k5sA4 HIS 72 HD2 0.03 -0.09 -0.18 -0.04 6.97 6.70 2k5sA4 HIS 72 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69 2k5sA4 HIS 73 H 0.24 0.13 0.06 -0.55 8.41 8.29 2k5sA4 HIS 73 HA -0.00 0.11 0.23 -0.75 4.63 4.21 2k5sA4 HIS 73 HB2 0.04 0.00 0.09 -0.04 3.26 3.36 2k5sA4 HIS 73 HB3 0.07 0.02 0.09 -0.04 3.20 3.33 2k5sA4 HIS 73 HD2 0.04 0.01 0.03 -0.04 6.97 6.99 2k5sA4 HIS 73 HE1 0.01 0.00 0.02 -0.04 7.75 7.73