============================================================================= 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 70.160 -4.521 -2.508 -99.200 -91.000 TYR 28 0.840 56.111 -9.982 -9.892 -99.200 -91.000 PHE 38 1.000 66.803 -2.842 -7.237 -99.200 -91.000 TYR 39 0.840 61.210 1.855 -5.614 -99.200 -91.000 HIS 44 0.900 71.490 7.339 -1.973 -99.200 -91.000 TYR 55 0.840 75.385 13.985 -6.739 -99.200 -91.000 TRP 63 1.040 66.116 11.440 -1.921 -99.200 -91.000 TRP6 63 1.020 68.158 10.658 -2.886 -99.200 -91.000 HIS 65 0.900 65.470 21.350 -3.558 -99.200 -91.000 HIS 68 0.900 69.693 23.202 -4.875 -99.200 -91.000 HIS 69 0.900 75.551 21.422 -9.904 -99.200 -91.000 HIS 70 0.900 77.825 22.852 -3.793 -99.200 -91.000 HIS 71 0.900 81.041 23.389 -11.155 -99.200 -91.000 HIS 72 0.900 83.507 17.324 -7.606 -99.200 -91.000 HIS 73 0.900 92.138 17.715 -9.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5sA6 GLY 1 HA2 0.13 -0.02 0.15 -0.51 4.01 3.76 2k5sA6 GLY 1 HA3 0.12 -0.00 0.20 -0.51 4.01 3.81 2k5sA6 THR 2 H 0.07 0.13 0.11 -0.55 8.28 8.04 2k5sA6 THR 2 HA -0.01 0.16 0.55 -0.75 4.39 4.33 2k5sA6 THR 2 HB 0.01 -0.08 0.15 -0.04 4.32 4.36 2k5sA6 THR 2 HG23 0.01 0.06 0.05 -0.04 1.22 1.30 2k5sA6 LYS 3 H -0.07 0.21 0.17 -0.55 8.42 8.18 2k5sA6 LYS 3 HA -0.13 0.09 0.46 -0.75 4.32 3.99 2k5sA6 LYS 3 HB2 -0.16 0.06 0.15 -0.04 1.87 1.87 2k5sA6 LYS 3 HB3 -0.07 0.04 0.04 -0.04 1.79 1.76 2k5sA6 LYS 3 HG2 -0.07 -0.12 0.11 -0.04 1.46 1.34 2k5sA6 LYS 3 HG3 -0.31 0.03 0.06 -0.04 1.46 1.20 2k5sA6 LYS 3 HD2 -0.10 0.01 -0.00 -0.04 1.69 1.56 2k5sA6 LYS 3 HD3 -0.11 0.03 0.00 -0.04 1.68 1.56 2k5sA6 LYS 3 HE2 -0.15 -0.00 0.03 -0.04 2.99 2.82 2k5sA6 LYS 3 HE3 -0.11 -0.01 0.02 -0.04 2.99 2.85 2k5sA6 THR 4 H 0.03 0.05 -0.46 -0.55 8.28 7.35 2k5sA6 THR 4 HA 0.02 0.09 0.33 -0.75 4.39 4.08 2k5sA6 THR 4 HB 0.03 0.08 -0.03 -0.04 4.32 4.36 2k5sA6 THR 4 HG23 0.01 0.01 0.02 -0.04 1.22 1.23 2k5sA6 ASP 5 H 0.11 0.18 -0.17 -0.55 8.40 7.97 2k5sA6 ASP 5 HA 0.03 0.03 0.33 -0.75 4.63 4.27 2k5sA6 ASP 5 HB2 0.18 0.11 -0.00 -0.04 2.71 2.96 2k5sA6 ASP 5 HB3 0.00 0.02 -0.02 -0.04 2.70 2.66 2k5sA6 TYR 6 H 0.43 0.16 -0.43 -0.55 8.29 7.90 2k5sA6 TYR 6 HA -0.04 0.04 0.34 -0.75 4.56 4.14 2k5sA6 TYR 6 HB2 -0.04 0.08 0.17 -0.04 3.06 3.23 2k5sA6 TYR 6 HB3 -0.12 0.01 -0.10 -0.04 2.98 2.73 2k5sA6 TYR 6 HD2 0.05 0.02 -0.14 -0.04 7.15 7.04 2k5sA6 TYR 6 HE2 0.14 0.01 -0.16 -0.04 6.85 6.79 2k5sA6 LEU 7 H 0.10 0.59 0.04 -0.55 8.37 8.55 2k5sA6 LEU 7 HA -0.03 0.02 0.30 -0.75 4.35 3.89 2k5sA6 LEU 7 HB2 0.00 0.08 0.08 -0.04 1.64 1.77 2k5sA6 LEU 7 HB3 -0.02 -0.00 -0.06 -0.04 1.64 1.52 2k5sA6 LEU 7 HG -0.04 -0.06 0.03 -0.04 1.64 1.53 2k5sA6 LEU 7 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.73 2k5sA6 LEU 7 HD23 -0.13 0.00 -0.01 -0.04 0.89 0.71 2k5sA6 MET 8 H 0.02 0.59 -0.21 -0.55 8.47 8.32 2k5sA6 MET 8 HA 0.00 0.09 0.48 -0.75 4.52 4.34 2k5sA6 MET 8 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 2k5sA6 MET 8 HB3 0.01 -0.01 -0.05 -0.04 2.03 1.94 2k5sA6 MET 8 HG2 0.01 -0.00 -0.03 -0.04 2.63 2.57 2k5sA6 MET 8 HG3 0.02 0.08 0.03 -0.04 2.56 2.65 2k5sA6 MET 8 HE3 0.01 0.01 -0.04 -0.04 2.10 2.03 2k5sA6 ARG 9 H -0.01 0.33 -0.01 -0.55 8.46 8.21 2k5sA6 ARG 9 HA -0.02 -0.00 0.36 -0.75 4.34 3.92 2k5sA6 ARG 9 HB2 -0.03 0.00 0.20 -0.04 1.90 2.03 2k5sA6 ARG 9 HB3 -0.06 0.06 0.20 -0.04 1.80 1.95 2k5sA6 ARG 9 HG2 -0.02 -0.03 -0.16 -0.04 1.67 1.41 2k5sA6 ARG 9 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 2k5sA6 ARG 9 HD2 -0.05 -0.00 -0.03 -0.04 3.22 3.09 2k5sA6 ARG 9 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.07 2k5sA6 LEU 10 H -0.08 0.65 -0.13 -0.55 8.37 8.26 2k5sA6 LEU 10 HA -0.11 -0.05 0.39 -0.75 4.35 3.83 2k5sA6 LEU 10 HB2 -0.13 0.11 0.04 -0.04 1.64 1.61 2k5sA6 LEU 10 HB3 -0.18 -0.08 -0.01 -0.04 1.64 1.33 2k5sA6 LEU 10 HG -0.33 0.06 0.10 -0.04 1.64 1.43 2k5sA6 LEU 10 HD13 -0.61 -0.05 -0.11 -0.04 0.93 0.12 2k5sA6 LEU 10 HD23 -0.59 -0.02 0.03 -0.04 0.89 0.26 2k5sA6 ARG 11 H -0.03 0.48 -0.42 -0.55 8.46 7.94 2k5sA6 ARG 11 HA -0.02 0.02 0.54 -0.75 4.34 4.13 2k5sA6 ARG 11 HB2 0.00 0.14 0.16 -0.04 1.90 2.16 2k5sA6 ARG 11 HB3 0.00 0.10 0.10 -0.04 1.80 1.96 2k5sA6 ARG 11 HG2 0.02 -0.01 0.02 -0.04 1.67 1.66 2k5sA6 ARG 11 HG3 0.01 -0.03 0.18 -0.04 1.67 1.80 2k5sA6 ARG 11 HD2 0.05 -0.04 0.01 -0.04 3.22 3.21 2k5sA6 ARG 11 HD3 0.04 -0.07 -0.00 -0.04 3.22 3.15 2k5sA6 LYS 12 H -0.02 0.43 -0.28 -0.55 8.42 8.00 2k5sA6 LYS 12 HA -0.00 0.17 0.77 -0.75 4.32 4.51 2k5sA6 LYS 12 HB2 -0.01 0.09 0.08 -0.04 1.87 1.99 2k5sA6 LYS 12 HB3 -0.00 -0.03 0.08 -0.04 1.79 1.79 2k5sA6 LYS 12 HG2 0.00 -0.05 -0.02 -0.04 1.46 1.36 2k5sA6 LYS 12 HG3 0.00 0.01 -0.00 -0.04 1.46 1.43 2k5sA6 LYS 12 HD2 0.00 -0.03 -0.50 -0.04 1.69 1.12 2k5sA6 LYS 12 HD3 -0.00 0.21 -0.04 -0.04 1.68 1.81 2k5sA6 LYS 12 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 2k5sA6 LYS 12 HE3 0.00 -0.05 -0.07 -0.04 2.99 2.83 2k5sA6 CYS 13 H -0.02 0.29 -0.25 -0.55 8.50 7.97 2k5sA6 CYS 13 HA -0.01 0.03 0.34 -0.75 4.58 4.19 2k5sA6 CYS 13 HB2 -0.01 -0.09 0.06 -0.04 2.97 2.89 2k5sA6 CYS 13 HB3 -0.02 0.09 0.13 -0.04 2.97 3.13 2k5sA6 THR 14 H -0.01 0.15 -0.60 -0.55 8.28 7.27 2k5sA6 THR 14 HA -0.00 0.06 0.23 -0.75 4.39 3.92 2k5sA6 THR 14 HB -0.00 0.09 0.18 -0.04 4.32 4.54 2k5sA6 THR 14 HG23 -0.00 -0.03 0.08 -0.04 1.22 1.23 2k5sA6 THR 15 H -0.01 0.12 -0.84 -0.55 8.28 7.01 2k5sA6 THR 15 HA -0.01 0.19 0.79 -0.75 4.39 4.61 2k5sA6 THR 15 HB -0.00 -0.15 -0.02 -0.04 4.32 4.11 2k5sA6 THR 15 HG23 -0.00 0.06 -0.14 -0.04 1.22 1.09 2k5sA6 ILE 16 H -0.01 0.29 0.11 -0.55 8.25 8.10 2k5sA6 ILE 16 HA -0.01 0.14 0.41 -0.75 4.18 3.97 2k5sA6 ILE 16 HB -0.00 -0.05 0.15 -0.04 1.89 1.94 2k5sA6 ILE 16 HG12 -0.01 0.04 0.00 -0.04 1.49 1.48 2k5sA6 ILE 16 HG13 -0.01 0.00 0.04 -0.04 1.21 1.20 2k5sA6 ILE 16 HG23 0.00 0.02 -0.11 -0.04 0.93 0.79 2k5sA6 ILE 16 HD13 -0.01 0.04 -0.04 -0.04 0.88 0.82 2k5sA6 ASP 17 H 0.00 0.19 -0.01 -0.55 8.40 8.04 2k5sA6 ASP 17 HA 0.01 0.10 0.30 -0.75 4.63 4.29 2k5sA6 ASP 17 HB2 0.01 0.04 0.08 -0.04 2.71 2.79 2k5sA6 ASP 17 HB3 0.00 0.04 0.10 -0.04 2.70 2.81 2k5sA6 THR 18 H 0.00 0.08 -1.08 -0.55 8.28 6.73 2k5sA6 THR 18 HA 0.01 0.08 0.58 -0.75 4.39 4.30 2k5sA6 THR 18 HB 0.00 0.18 0.09 -0.04 4.32 4.55 2k5sA6 THR 18 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 2k5sA6 LEU 19 H 0.00 0.48 0.02 -0.55 8.37 8.32 2k5sA6 LEU 19 HA 0.01 -0.02 0.35 -0.75 4.35 3.94 2k5sA6 LEU 19 HB2 -0.01 0.05 0.21 -0.04 1.64 1.85 2k5sA6 LEU 19 HB3 0.00 0.12 0.13 -0.04 1.64 1.85 2k5sA6 LEU 19 HG -0.01 -0.09 0.04 -0.04 1.64 1.54 2k5sA6 LEU 19 HD13 -0.07 -0.00 0.08 -0.04 0.93 0.89 2k5sA6 LEU 19 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.76 2k5sA6 GLU 20 H 0.02 0.19 -0.89 -0.55 8.60 7.37 2k5sA6 GLU 20 HA 0.03 -0.00 0.40 -0.75 4.29 3.96 2k5sA6 GLU 20 HB2 0.02 0.25 0.10 -0.04 2.09 2.42 2k5sA6 GLU 20 HB3 0.02 -0.03 -0.04 -0.04 1.99 1.91 2k5sA6 GLU 20 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 2k5sA6 GLU 20 HG3 0.02 0.00 0.01 -0.04 2.34 2.33 2k5sA6 ARG 21 H 0.02 0.23 0.00 -0.55 8.46 8.16 2k5sA6 ARG 21 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 2k5sA6 ARG 21 HB2 0.01 -0.00 0.20 -0.04 1.90 2.07 2k5sA6 ARG 21 HB3 0.01 0.03 0.16 -0.04 1.80 1.96 2k5sA6 ARG 21 HG2 0.01 -0.01 -0.15 -0.04 1.67 1.48 2k5sA6 ARG 21 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 2k5sA6 ARG 21 HD2 0.01 -0.00 0.02 -0.04 3.22 3.20 2k5sA6 ARG 21 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 2k5sA6 VAL 22 H 0.03 0.39 -0.20 -0.55 8.24 7.91 2k5sA6 VAL 22 HA 0.02 0.04 0.43 -0.75 4.13 3.87 2k5sA6 VAL 22 HB 0.06 0.08 0.09 -0.04 2.12 2.30 2k5sA6 VAL 22 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.92 2k5sA6 VAL 22 HG23 0.02 0.01 -0.02 -0.04 0.95 0.91 2k5sA6 ILE 23 H 0.08 0.54 -0.03 -0.55 8.25 8.29 2k5sA6 ILE 23 HA 0.08 -0.06 0.36 -0.75 4.18 3.80 2k5sA6 ILE 23 HB 0.05 0.12 0.19 -0.04 1.89 2.21 2k5sA6 ILE 23 HG12 0.21 -0.09 0.02 -0.04 1.49 1.59 2k5sA6 ILE 23 HG13 0.14 0.10 0.15 -0.04 1.21 1.55 2k5sA6 ILE 23 HG23 -0.00 -0.03 -0.12 -0.04 0.93 0.74 2k5sA6 ILE 23 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 2k5sA6 GLU 24 H 0.02 0.59 -0.24 -0.55 8.60 8.43 2k5sA6 GLU 24 HA 0.01 -0.02 0.35 -0.75 4.29 3.87 2k5sA6 GLU 24 HB2 0.03 -0.02 0.09 -0.04 2.09 2.14 2k5sA6 GLU 24 HB3 0.02 0.19 0.08 -0.04 1.99 2.25 2k5sA6 GLU 24 HG2 0.05 0.01 -0.15 -0.04 2.34 2.21 2k5sA6 GLU 24 HG3 0.07 -0.06 0.09 -0.04 2.34 2.40 2k5sA6 LYS 25 H -0.00 0.36 -0.59 -0.55 8.42 7.63 2k5sA6 LYS 25 HA 0.02 0.02 0.53 -0.75 4.32 4.13 2k5sA6 LYS 25 HB2 0.00 0.04 0.18 -0.04 1.87 2.06 2k5sA6 LYS 25 HB3 -0.02 0.02 0.20 -0.04 1.79 1.95 2k5sA6 LYS 25 HG2 -0.02 -0.05 -0.09 -0.04 1.46 1.26 2k5sA6 LYS 25 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.46 2k5sA6 LYS 25 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 2k5sA6 LYS 25 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2k5sA6 LYS 25 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2k5sA6 LYS 25 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2k5sA6 ASN 26 H -0.13 0.49 0.05 -0.55 8.53 8.39 2k5sA6 ASN 26 HA -0.24 -0.02 0.27 -0.75 4.76 4.03 2k5sA6 ASN 26 HB2 -0.64 0.18 0.05 -0.04 2.88 2.43 2k5sA6 ASN 26 HB3 -0.97 -0.10 -0.04 -0.04 2.79 1.64 2k5sA6 ASN 26 HD21 0.06 0.01 -0.06 -0.04 7.03 7.00 2k5sA6 ASN 26 HD22 -0.59 -0.04 -0.04 -0.04 7.74 7.03 2k5sA6 LYS 27 H -0.14 0.39 -0.75 -0.55 8.42 7.37 2k5sA6 LYS 27 HA -0.20 -0.06 0.26 -0.75 4.32 3.57 2k5sA6 LYS 27 HB2 -0.09 0.03 0.08 -0.04 1.87 1.85 2k5sA6 LYS 27 HB3 -0.03 0.18 0.10 -0.04 1.79 2.00 2k5sA6 LYS 27 HG2 -0.68 -0.02 -0.20 -0.04 1.46 0.52 2k5sA6 LYS 27 HG3 -0.22 -0.08 -0.01 -0.04 1.46 1.11 2k5sA6 LYS 27 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 2k5sA6 LYS 27 HD3 -0.03 0.05 0.01 -0.04 1.68 1.67 2k5sA6 LYS 27 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2k5sA6 LYS 27 HE3 -0.21 -0.00 -0.03 -0.04 2.99 2.70 2k5sA6 TYR 28 H 0.14 0.32 -0.08 -0.55 8.29 8.11 2k5sA6 TYR 28 HA -0.04 0.11 0.70 -0.75 4.56 4.58 2k5sA6 TYR 28 HB2 -0.04 0.04 0.10 -0.04 3.06 3.13 2k5sA6 TYR 28 HB3 -0.03 -0.01 0.00 -0.04 2.98 2.91 2k5sA6 TYR 28 HD2 -0.02 0.06 0.04 -0.04 7.15 7.19 2k5sA6 TYR 28 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.79 2k5sA6 GLU 29 H 0.03 0.24 -0.03 -0.55 8.60 8.29 2k5sA6 GLU 29 HA 0.02 0.09 0.52 -0.75 4.29 4.16 2k5sA6 GLU 29 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 2k5sA6 GLU 29 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.01 2k5sA6 GLU 29 HG2 -0.06 0.20 -0.03 -0.04 2.34 2.42 2k5sA6 GLU 29 HG3 -0.09 0.00 -0.21 -0.04 2.34 2.00 2k5sA6 LEU 30 H -0.08 0.20 -0.72 -0.55 8.37 7.23 2k5sA6 LEU 30 HA -0.04 0.14 0.79 -0.75 4.35 4.48 2k5sA6 LEU 30 HB2 -0.21 -0.05 -0.02 -0.04 1.64 1.33 2k5sA6 LEU 30 HB3 -0.19 0.14 0.10 -0.04 1.64 1.65 2k5sA6 LEU 30 HG -0.01 -0.15 0.10 -0.04 1.64 1.54 2k5sA6 LEU 30 HD13 0.04 0.01 -0.00 -0.04 0.93 0.94 2k5sA6 LEU 30 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.66 2k5sA6 SER 31 H -0.06 0.15 0.14 -0.55 8.46 8.14 2k5sA6 SER 31 HA -0.05 0.28 0.50 -0.75 4.49 4.46 2k5sA6 SER 31 HB2 -0.01 -0.00 0.17 -0.04 3.95 4.07 2k5sA6 SER 31 HB3 -0.01 0.23 -0.40 -0.04 3.93 3.72 2k5sA6 ASP 32 H -0.04 0.27 0.19 -0.55 8.40 8.27 2k5sA6 ASP 32 HA -0.01 0.12 0.42 -0.75 4.63 4.41 2k5sA6 ASP 32 HB2 -0.03 0.10 0.17 -0.04 2.71 2.91 2k5sA6 ASP 32 HB3 -0.01 -0.10 0.17 -0.04 2.70 2.72 2k5sA6 ASP 33 H -0.00 0.18 -0.02 -0.55 8.40 8.01 2k5sA6 ASP 33 HA 0.01 0.09 0.29 -0.75 4.63 4.26 2k5sA6 ASP 33 HB2 0.00 0.03 0.10 -0.04 2.71 2.81 2k5sA6 ASP 33 HB3 0.01 -0.00 -0.03 -0.04 2.70 2.64 2k5sA6 GLU 34 H 0.02 0.04 -0.85 -0.55 8.60 7.27 2k5sA6 GLU 34 HA 0.03 0.11 0.57 -0.75 4.29 4.24 2k5sA6 GLU 34 HB2 0.03 0.06 0.10 -0.04 2.09 2.24 2k5sA6 GLU 34 HB3 0.10 -0.01 -0.02 -0.04 1.99 2.01 2k5sA6 GLU 34 HG2 0.05 0.03 -0.01 -0.04 2.34 2.37 2k5sA6 GLU 34 HG3 0.03 -0.06 -0.09 -0.04 2.34 2.17 2k5sA6 LEU 35 H 0.03 0.82 0.19 -0.55 8.37 8.86 2k5sA6 LEU 35 HA 0.07 -0.05 0.35 -0.75 4.35 3.97 2k5sA6 LEU 35 HB2 0.07 0.16 0.25 -0.04 1.64 2.09 2k5sA6 LEU 35 HB3 0.28 -0.03 -0.01 -0.04 1.64 1.84 2k5sA6 LEU 35 HG 0.06 0.02 -0.02 -0.04 1.64 1.65 2k5sA6 LEU 35 HD13 -0.20 -0.02 -0.01 -0.04 0.93 0.66 2k5sA6 LEU 35 HD23 -0.11 -0.02 -0.15 -0.04 0.89 0.57 2k5sA6 GLU 36 H 0.08 0.27 -0.88 -0.55 8.60 7.53 2k5sA6 GLU 36 HA 0.15 0.04 0.35 -0.75 4.29 4.07 2k5sA6 GLU 36 HB2 0.03 0.11 0.09 -0.04 2.09 2.29 2k5sA6 GLU 36 HB3 0.04 -0.03 0.05 -0.04 1.99 2.00 2k5sA6 GLU 36 HG2 0.04 -0.04 0.02 -0.04 2.34 2.33 2k5sA6 GLU 36 HG3 0.04 0.10 0.00 -0.04 2.34 2.44 2k5sA6 LEU 37 H 0.06 0.68 -0.08 -0.55 8.37 8.49 2k5sA6 LEU 37 HA -0.07 0.01 0.40 -0.75 4.35 3.93 2k5sA6 LEU 37 HB2 0.12 0.04 0.11 -0.04 1.64 1.87 2k5sA6 LEU 37 HB3 -0.56 -0.06 -0.03 -0.04 1.64 0.95 2k5sA6 LEU 37 HG -0.07 0.01 0.15 -0.04 1.64 1.69 2k5sA6 LEU 37 HD13 -0.12 -0.01 0.06 -0.04 0.93 0.82 2k5sA6 LEU 37 HD23 -0.32 -0.02 0.03 -0.04 0.89 0.54 2k5sA6 PHE 38 H 0.31 0.21 -0.16 -0.55 8.34 8.14 2k5sA6 PHE 38 HA 0.06 0.02 0.37 -0.75 4.62 4.31 2k5sA6 PHE 38 HB2 -0.04 -0.04 0.11 -0.04 3.15 3.14 2k5sA6 PHE 38 HB3 -0.38 0.08 0.00 -0.04 3.06 2.73 2k5sA6 PHE 38 HD2 -0.08 -0.01 -0.04 -0.04 7.28 7.10 2k5sA6 PHE 38 HE2 -0.21 0.00 -0.05 -0.04 7.38 7.08 2k5sA6 PHE 38 HZ -0.12 0.02 -0.06 -0.04 7.32 7.11 2k5sA6 TYR 39 H 0.11 0.55 -0.30 -0.55 8.29 8.09 2k5sA6 TYR 39 HA -0.05 0.07 0.66 -0.75 4.56 4.49 2k5sA6 TYR 39 HB2 -0.01 0.03 0.15 -0.04 3.06 3.19 2k5sA6 TYR 39 HB3 -0.08 -0.01 -0.01 -0.04 2.98 2.84 2k5sA6 TYR 39 HD2 -0.02 0.01 -0.07 -0.04 7.15 7.04 2k5sA6 TYR 39 HE2 -0.00 -0.00 -0.05 -0.04 6.85 6.75 2k5sA6 SER 40 H 0.09 0.81 0.19 -0.55 8.46 9.00 2k5sA6 SER 40 HA -0.08 -0.01 0.40 -0.75 4.49 4.04 2k5sA6 SER 40 HB2 0.03 -0.01 0.18 -0.04 3.95 4.11 2k5sA6 SER 40 HB3 0.02 0.02 0.10 -0.04 3.93 4.03 2k5sA6 ALA 41 H -0.01 0.39 -0.50 -0.55 8.40 7.74 2k5sA6 ALA 41 HA 0.02 0.03 0.62 -0.75 4.34 4.25 2k5sA6 ALA 41 HB3 -0.06 -0.04 0.03 -0.04 1.41 1.30 2k5sA6 ALA 42 H -0.15 0.46 0.01 -0.55 8.40 8.17 2k5sA6 ALA 42 HA -0.14 -0.01 0.32 -0.75 4.34 3.75 2k5sA6 ALA 42 HB3 -0.22 -0.00 0.14 -0.04 1.41 1.29 2k5sA6 ASP 43 H -0.21 0.47 -0.39 -0.55 8.40 7.73 2k5sA6 ASP 43 HA -0.21 0.05 0.37 -0.75 4.63 4.08 2k5sA6 ASP 43 HB2 -0.80 0.23 0.09 -0.04 2.71 2.18 2k5sA6 ASP 43 HB3 -2.17 -0.01 0.00 -0.04 2.70 0.48 2k5sA6 HIS 44 H -0.01 0.36 -0.22 -0.55 8.41 8.00 2k5sA6 HIS 44 HA 0.55 -0.05 0.39 -0.75 4.63 4.77 2k5sA6 HIS 44 HB2 0.09 0.28 0.17 -0.04 3.26 3.76 2k5sA6 HIS 44 HB3 0.19 -0.13 0.04 -0.04 3.20 3.26 2k5sA6 HIS 44 HD2 0.26 -0.31 0.19 -0.04 6.97 7.06 2k5sA6 HIS 44 HE1 0.21 0.13 0.16 -0.04 7.75 8.21 2k5sA6 ARG 45 H 0.11 0.32 -0.33 -0.55 8.46 8.01 2k5sA6 ARG 45 HA 0.06 -0.02 0.37 -0.75 4.34 3.99 2k5sA6 ARG 45 HB2 0.01 -0.03 0.00 -0.04 1.90 1.84 2k5sA6 ARG 45 HB3 -0.02 0.23 0.09 -0.04 1.80 2.07 2k5sA6 ARG 45 HG2 -0.03 0.13 -0.02 -0.04 1.67 1.70 2k5sA6 ARG 45 HG3 -0.02 -0.03 -0.15 -0.04 1.67 1.44 2k5sA6 ARG 45 HD2 -0.01 -0.09 0.14 -0.04 3.22 3.22 2k5sA6 ARG 45 HD3 0.01 -0.01 0.11 -0.04 3.22 3.29 2k5sA6 LEU 46 H 0.06 0.65 -0.56 -0.55 8.37 7.98 2k5sA6 LEU 46 HA -0.01 0.05 0.56 -0.75 4.35 4.20 2k5sA6 LEU 46 HB2 0.00 0.01 0.13 -0.04 1.64 1.74 2k5sA6 LEU 46 HB3 0.10 0.01 0.15 -0.04 1.64 1.85 2k5sA6 LEU 46 HG 0.01 -0.04 0.02 -0.04 1.64 1.59 2k5sA6 LEU 46 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2k5sA6 LEU 46 HD23 0.06 -0.00 -0.19 -0.04 0.89 0.71 2k5sA6 ALA 47 H 0.09 0.36 0.03 -0.55 8.40 8.33 2k5sA6 ALA 47 HA -0.11 0.11 0.31 -0.75 4.34 3.89 2k5sA6 ALA 47 HB3 -0.20 0.01 0.04 -0.04 1.41 1.22 2k5sA6 GLU 48 H -0.29 0.27 -0.37 -0.55 8.60 7.66 2k5sA6 GLU 48 HA -0.46 -0.00 0.35 -0.75 4.29 3.42 2k5sA6 GLU 48 HB2 0.00 0.23 -0.26 -0.04 2.09 2.03 2k5sA6 GLU 48 HB3 -0.03 -0.26 0.03 -0.04 1.99 1.69 2k5sA6 GLU 48 HG2 0.04 -0.07 0.04 -0.04 2.34 2.31 2k5sA6 GLU 48 HG3 -0.05 0.03 -0.03 -0.04 2.34 2.25 2k5sA6 LEU 49 H -0.08 0.27 -0.26 -0.55 8.37 7.75 2k5sA6 LEU 49 HA -0.04 0.03 0.23 -0.75 4.35 3.81 2k5sA6 LEU 49 HB2 -0.04 0.13 0.20 -0.04 1.64 1.90 2k5sA6 LEU 49 HB3 -0.03 -0.09 -0.07 -0.04 1.64 1.42 2k5sA6 LEU 49 HG -0.02 0.01 0.05 -0.04 1.64 1.64 2k5sA6 LEU 49 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.75 2k5sA6 LEU 49 HD23 -0.02 -0.04 -0.12 -0.04 0.89 0.67 2k5sA6 THR 50 H -0.10 0.50 -0.40 -0.55 8.28 7.73 2k5sA6 THR 50 HA -0.04 -0.04 0.35 -0.75 4.39 3.90 2k5sA6 THR 50 HB -0.10 0.11 0.07 -0.04 4.32 4.36 2k5sA6 THR 50 HG23 -0.02 0.03 0.01 -0.04 1.22 1.20 2k5sA6 MET 51 H -0.13 0.29 -0.58 -0.55 8.47 7.50 2k5sA6 MET 51 HA -0.10 0.12 0.81 -0.75 4.52 4.61 2k5sA6 MET 51 HB2 -0.10 -0.19 0.16 -0.04 2.15 1.98 2k5sA6 MET 51 HB3 -0.23 -0.01 0.04 -0.04 2.03 1.80 2k5sA6 MET 51 HG2 -0.16 0.11 0.02 -0.04 2.63 2.55 2k5sA6 MET 51 HG3 -0.15 0.00 0.19 -0.04 2.56 2.57 2k5sA6 MET 51 HE3 0.11 -0.04 -0.00 -0.04 2.10 2.13 2k5sA6 ASN 52 H -0.05 -0.10 0.15 -0.55 8.53 7.99 2k5sA6 ASN 52 HA -0.03 0.14 0.33 -0.75 4.76 4.45 2k5sA6 ASN 52 HB2 -0.01 -0.07 0.23 -0.04 2.88 2.98 2k5sA6 ASN 52 HB3 -0.03 0.24 0.21 -0.04 2.79 3.18 2k5sA6 ASN 52 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 2k5sA6 ASN 52 HD22 -0.02 -0.05 -0.06 -0.04 7.74 7.57 2k5sA6 LYS 53 H 0.01 0.13 0.11 -0.55 8.42 8.12 2k5sA6 LYS 53 HA 0.05 0.23 0.81 -0.75 4.32 4.66 2k5sA6 LYS 53 HB2 0.19 -0.00 0.11 -0.04 1.87 2.12 2k5sA6 LYS 53 HB3 0.15 -0.01 0.19 -0.04 1.79 2.07 2k5sA6 LYS 53 HG2 0.03 0.16 -0.17 -0.04 1.46 1.44 2k5sA6 LYS 53 HG3 0.03 -0.13 -0.22 -0.04 1.46 1.11 2k5sA6 LYS 53 HD2 0.17 -0.00 -0.01 -0.04 1.69 1.81 2k5sA6 LYS 53 HD3 0.05 0.03 0.02 -0.04 1.68 1.74 2k5sA6 LYS 53 HE2 -0.04 0.04 -0.03 -0.04 2.99 2.93 2k5sA6 LYS 53 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.84 2k5sA6 LEU 54 H 0.18 0.18 0.09 -0.55 8.37 8.28 2k5sA6 LEU 54 HA 0.12 0.14 0.83 -0.75 4.35 4.68 2k5sA6 LEU 54 HB2 0.08 0.04 -0.06 -0.04 1.64 1.65 2k5sA6 LEU 54 HB3 0.11 -0.05 0.17 -0.04 1.64 1.83 2k5sA6 LEU 54 HG 0.09 0.15 -0.08 -0.04 1.64 1.76 2k5sA6 LEU 54 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.90 2k5sA6 LEU 54 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.87 2k5sA6 TYR 55 H 0.27 0.08 0.00 -0.55 8.29 8.09 2k5sA6 TYR 55 HA 0.04 0.19 0.58 -0.75 4.56 4.61 2k5sA6 TYR 55 HB2 0.11 0.08 0.09 -0.04 3.06 3.29 2k5sA6 TYR 55 HB3 0.11 -0.24 0.14 -0.04 2.98 2.95 2k5sA6 TYR 55 HD2 0.04 -0.09 -0.21 -0.04 7.15 6.85 2k5sA6 TYR 55 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 2k5sA6 ASP 56 H 0.24 0.01 -0.01 -0.55 8.40 8.09 2k5sA6 ASP 56 HA 0.12 -0.04 0.24 -0.75 4.63 4.19 2k5sA6 ASP 56 HB2 0.06 0.11 0.34 -0.04 2.71 3.18 2k5sA6 ASP 56 HB3 0.04 0.03 -0.10 -0.04 2.70 2.63 2k5sA6 LYS 57 H 0.34 0.01 0.07 -0.55 8.42 8.28 2k5sA6 LYS 57 HA 0.16 0.01 0.35 -0.75 4.32 4.08 2k5sA6 LYS 57 HB2 0.04 0.14 0.48 -0.04 1.87 2.49 2k5sA6 LYS 57 HB3 0.07 -0.03 0.10 -0.04 1.79 1.89 2k5sA6 LYS 57 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 2k5sA6 LYS 57 HG3 0.02 -0.06 -0.46 -0.04 1.46 0.91 2k5sA6 LYS 57 HD2 0.01 0.13 0.09 -0.04 1.69 1.88 2k5sA6 LYS 57 HD3 0.01 -0.05 0.04 -0.04 1.68 1.65 2k5sA6 LYS 57 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.89 2k5sA6 LYS 57 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2k5sA6 ILE 58 H 0.44 0.16 0.17 -0.55 8.25 8.48 2k5sA6 ILE 58 HA -0.05 0.27 0.98 -0.75 4.18 4.62 2k5sA6 ILE 58 HB -0.01 -0.13 0.04 -0.04 1.89 1.75 2k5sA6 ILE 58 HG12 0.10 -0.02 -0.01 -0.04 1.49 1.52 2k5sA6 ILE 58 HG13 -0.13 0.05 0.07 -0.04 1.21 1.16 2k5sA6 ILE 58 HG23 -1.14 0.00 -0.10 -0.04 0.93 -0.35 2k5sA6 ILE 58 HD13 -0.08 0.02 -0.12 -0.04 0.88 0.66 2k5sA6 PRO 59 HA -0.07 0.13 0.38 -0.51 4.44 4.36 2k5sA6 PRO 59 HB2 -0.18 -0.14 0.06 -0.04 2.28 1.97 2k5sA6 PRO 59 HB3 -0.10 0.08 0.14 -0.04 2.02 2.10 2k5sA6 PRO 59 HG2 -0.10 0.06 0.08 -0.04 2.03 2.03 2k5sA6 PRO 59 HG3 -0.07 0.09 0.09 -0.04 2.03 2.10 2k5sA6 PRO 59 HD2 -0.16 0.07 0.20 -0.04 3.68 3.75 2k5sA6 PRO 59 HD3 -0.08 0.24 0.19 -0.04 3.65 3.95 2k5sA6 PRO 60 HA -0.31 0.12 0.44 -0.51 4.44 4.18 2k5sA6 PRO 60 HB2 0.08 0.06 0.04 -0.04 2.28 2.42 2k5sA6 PRO 60 HB3 0.19 0.06 0.14 -0.04 2.02 2.37 2k5sA6 PRO 60 HG2 -0.01 0.03 0.04 -0.04 2.03 2.05 2k5sA6 PRO 60 HG3 0.04 0.08 0.08 -0.04 2.03 2.19 2k5sA6 PRO 60 HD2 -0.05 0.08 0.25 -0.04 3.68 3.92 2k5sA6 PRO 60 HD3 0.03 0.19 0.21 -0.04 3.65 4.04 2k5sA6 THR 61 H -0.19 0.06 -0.50 -0.55 8.28 7.10 2k5sA6 THR 61 HA -0.06 0.10 0.32 -0.75 4.39 4.00 2k5sA6 THR 61 HB -0.12 -0.02 -0.02 -0.04 4.32 4.11 2k5sA6 THR 61 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2k5sA6 VAL 62 H -0.40 0.29 -0.31 -0.55 8.24 7.26 2k5sA6 VAL 62 HA 0.01 -0.01 0.44 -0.75 4.13 3.81 2k5sA6 VAL 62 HB -0.93 0.12 0.05 -0.04 2.12 1.33 2k5sA6 VAL 62 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 2k5sA6 VAL 62 HG23 -0.19 0.01 0.00 -0.04 0.95 0.73 2k5sA6 TRP 63 H -0.90 0.23 -0.12 -0.55 7.97 6.63 2k5sA6 TRP 63 HA -0.01 0.05 0.26 -0.75 4.62 4.17 2k5sA6 TRP 63 HB2 -0.03 0.07 -0.03 -0.04 3.23 3.21 2k5sA6 TRP 63 HB3 -0.02 0.01 0.09 -0.04 3.23 3.27 2k5sA6 TRP 63 HD1 -0.02 0.04 0.07 -0.04 7.22 7.28 2k5sA6 TRP 63 HE1 -0.03 -0.02 0.01 -0.04 10.20 10.12 2k5sA6 TRP 63 HE3 -0.05 0.03 -0.09 -0.04 7.59 7.44 2k5sA6 TRP 63 HZ2 -0.36 0.06 0.05 -0.04 7.44 7.15 2k5sA6 TRP 63 HZ3 -0.15 0.05 -0.39 -0.04 7.13 6.60 2k5sA6 TRP 63 HH2 -1.33 -0.11 0.02 -0.04 7.19 5.73 2k5sA6 GLN 64 H -0.03 -0.04 -1.31 -0.55 8.47 6.54 2k5sA6 GLN 64 HA -0.02 0.16 0.74 -0.75 4.36 4.49 2k5sA6 GLN 64 HB2 -0.35 0.10 0.05 -0.04 2.15 1.90 2k5sA6 GLN 64 HB3 -0.21 -0.03 0.06 -0.04 2.02 1.80 2k5sA6 GLN 64 HG2 -0.00 -0.00 -0.07 -0.04 2.40 2.29 2k5sA6 GLN 64 HG3 0.02 0.01 -0.10 -0.04 2.39 2.27 2k5sA6 GLN 64 HE21 0.04 0.01 -0.05 -0.04 6.97 6.92 2k5sA6 GLN 64 HE22 0.00 -0.05 -0.04 -0.04 7.69 7.56 2k5sA6 HIS 65 H -0.02 0.18 0.06 -0.55 8.41 8.09 2k5sA6 HIS 65 HA 0.07 0.16 0.76 -0.75 4.63 4.87 2k5sA6 HIS 65 HB2 0.15 -0.12 0.24 -0.04 3.26 3.49 2k5sA6 HIS 65 HB3 0.22 -0.09 0.02 -0.04 3.20 3.30 2k5sA6 HIS 65 HD2 0.11 0.04 -0.02 -0.04 6.97 7.05 2k5sA6 HIS 65 HE1 -0.04 -0.04 -0.01 -0.04 7.75 7.61 2k5sA6 VAL 66 H 0.17 0.25 0.24 -0.55 8.24 8.35 2k5sA6 VAL 66 HA 0.10 -0.08 0.28 -0.75 4.13 3.68 2k5sA6 VAL 66 HB 0.07 0.16 0.12 -0.04 2.12 2.43 2k5sA6 VAL 66 HG13 0.07 -0.02 -0.05 -0.04 0.97 0.93 2k5sA6 VAL 66 HG23 0.13 -0.00 -0.40 -0.04 0.95 0.64 2k5sA6 LYS 67 H 0.16 -0.10 -0.09 -0.55 8.42 7.83 2k5sA6 LYS 67 HA 0.04 0.18 0.55 -0.75 4.32 4.34 2k5sA6 LYS 67 HB2 -0.08 -0.15 -0.10 -0.04 1.87 1.50 2k5sA6 LYS 67 HB3 -0.09 -0.03 -0.08 -0.04 1.79 1.54 2k5sA6 LYS 67 HG2 0.01 0.04 0.08 -0.04 1.46 1.56 2k5sA6 LYS 67 HG3 0.05 0.34 -0.53 -0.04 1.46 1.28 2k5sA6 LYS 67 HD2 -0.01 -0.07 -0.06 -0.04 1.69 1.52 2k5sA6 LYS 67 HD3 -0.03 -0.07 -0.03 -0.04 1.68 1.52 2k5sA6 LYS 67 HE2 0.02 -0.08 -0.00 -0.04 2.99 2.88 2k5sA6 LYS 67 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2k5sA6 HIS 68 H 0.01 -0.01 0.07 -0.55 8.41 7.94 2k5sA6 HIS 68 HA -0.11 0.05 0.36 -0.75 4.63 4.18 2k5sA6 HIS 68 HB2 -0.02 -0.09 0.08 -0.04 3.26 3.19 2k5sA6 HIS 68 HB3 -0.07 0.06 0.03 -0.04 3.20 3.17 2k5sA6 HIS 68 HD2 -0.14 0.04 0.04 -0.04 6.97 6.86 2k5sA6 HIS 68 HE1 -0.65 0.04 0.00 -0.04 7.75 7.10 2k5sA6 HIS 69 H -0.42 0.22 0.25 -0.55 8.41 7.91 2k5sA6 HIS 69 HA 0.06 0.04 0.39 -0.75 4.63 4.37 2k5sA6 HIS 69 HB2 0.06 -0.11 0.13 -0.04 3.26 3.30 2k5sA6 HIS 69 HB3 0.13 0.25 -0.11 -0.04 3.20 3.43 2k5sA6 HIS 69 HD2 -0.32 -0.07 -0.28 -0.04 6.97 6.26 2k5sA6 HIS 69 HE1 -0.07 -0.01 -0.08 -0.04 7.75 7.55 2k5sA6 HIS 70 H 0.20 0.26 0.14 -0.55 8.41 8.46 2k5sA6 HIS 70 HA -0.00 0.05 0.65 -0.75 4.63 4.58 2k5sA6 HIS 70 HB2 -0.02 -0.03 -0.02 -0.04 3.26 3.16 2k5sA6 HIS 70 HB3 0.05 0.08 0.05 -0.04 3.20 3.33 2k5sA6 HIS 70 HD2 0.01 -0.04 0.09 -0.04 6.97 6.98 2k5sA6 HIS 70 HE1 -0.04 -0.07 -0.04 -0.04 7.75 7.55 2k5sA6 HIS 71 H 0.31 0.09 0.14 -0.55 8.41 8.40 2k5sA6 HIS 71 HA 0.19 0.12 0.52 -0.75 4.63 4.71 2k5sA6 HIS 71 HB2 0.09 -0.02 0.07 -0.04 3.26 3.37 2k5sA6 HIS 71 HB3 0.04 0.02 0.08 -0.04 3.20 3.30 2k5sA6 HIS 71 HD2 0.02 0.04 0.01 -0.04 6.97 7.00 2k5sA6 HIS 71 HE1 0.11 0.02 -0.03 -0.04 7.75 7.80 2k5sA6 HIS 72 H -0.08 0.28 0.21 -0.55 8.41 8.28 2k5sA6 HIS 72 HA 0.11 0.03 0.42 -0.75 4.63 4.43 2k5sA6 HIS 72 HB2 0.07 -0.08 0.04 -0.04 3.26 3.25 2k5sA6 HIS 72 HB3 0.07 0.21 -0.02 -0.04 3.20 3.42 2k5sA6 HIS 72 HD2 0.05 -0.05 -0.13 -0.04 6.97 6.80 2k5sA6 HIS 72 HE1 0.04 -0.01 0.03 -0.04 7.75 7.76 2k5sA6 HIS 73 H 0.23 0.14 0.05 -0.55 8.41 8.29 2k5sA6 HIS 73 HA 0.00 0.09 0.21 -0.75 4.63 4.19 2k5sA6 HIS 73 HB2 0.04 0.00 0.09 -0.04 3.26 3.36 2k5sA6 HIS 73 HB3 0.06 0.02 0.09 -0.04 3.20 3.32 2k5sA6 HIS 73 HD2 0.03 0.01 0.03 -0.04 6.97 6.99 2k5sA6 HIS 73 HE1 0.01 0.00 0.02 -0.04 7.75 7.73