============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 3 0.900 26.741 26.992 -3.010 -99.200 -91.000 HIS 4 0.900 24.617 26.990 -7.974 -99.200 -91.000 HIS 5 0.900 19.531 20.950 -3.395 -99.200 -91.000 HIS 6 0.900 21.312 18.890 -10.457 -99.200 -91.000 HIS 7 0.900 11.890 21.243 -12.950 -99.200 -91.000 HIS 8 0.900 12.425 20.328 -5.826 -99.200 -91.000 HIS 10 0.900 8.969 13.232 -6.145 -99.200 -91.000 TYR 13 0.840 0.684 7.320 -12.885 -99.200 -91.000 TYR 31 0.840 4.909 -9.667 14.237 -99.200 -91.000 HIS 47 0.900 -2.232 10.958 1.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kw6A15 MET 51 HA 0.04 -0.06 0.19 -0.75 4.52 3.94 2kw6A15 MET 51 HB2 0.03 0.01 0.12 -0.04 2.15 2.27 2kw6A15 MET 51 HB3 0.04 -0.05 -0.00 -0.04 2.03 1.98 2kw6A15 MET 51 HG2 -0.00 0.01 0.02 -0.04 2.63 2.61 2kw6A15 MET 51 HG3 0.00 0.01 0.04 -0.04 2.56 2.57 2kw6A15 MET 51 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 2kw6A15 GLY 52 H 0.04 0.15 0.01 -0.55 8.43 8.08 2kw6A15 GLY 52 HA2 0.02 0.17 0.72 -0.51 4.01 4.40 2kw6A15 GLY 52 HA3 -0.02 0.02 0.37 -0.51 4.01 3.86 2kw6A15 HIS 53 H 0.13 0.42 -0.54 -0.55 8.41 7.88 2kw6A15 HIS 53 HA -0.03 0.08 0.24 -0.75 4.63 4.17 2kw6A15 HIS 53 HB2 -0.02 -0.03 -0.05 -0.04 3.26 3.13 2kw6A15 HIS 53 HB3 -0.01 0.05 -0.02 -0.04 3.20 3.18 2kw6A15 HIS 53 HD2 -0.27 0.00 -0.09 -0.04 6.97 6.56 2kw6A15 HIS 53 HE1 -0.05 -0.01 0.01 -0.04 7.75 7.65 2kw6A15 HIS 54 H 0.08 0.12 -0.24 -0.55 8.41 7.82 2kw6A15 HIS 54 HA -0.04 0.14 0.80 -0.75 4.63 4.78 2kw6A15 HIS 54 HB2 -0.06 -0.02 0.06 -0.04 3.26 3.20 2kw6A15 HIS 54 HB3 -0.07 0.05 -0.04 -0.04 3.20 3.09 2kw6A15 HIS 54 HD2 0.11 -0.03 -0.12 -0.04 6.97 6.89 2kw6A15 HIS 54 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.71 2kw6A15 HIS 55 H 0.14 0.15 0.05 -0.55 8.41 8.21 2kw6A15 HIS 55 HA -0.03 0.07 0.64 -0.75 4.63 4.56 2kw6A15 HIS 55 HB2 -0.00 -0.02 0.11 -0.04 3.26 3.31 2kw6A15 HIS 55 HB3 0.05 0.08 0.02 -0.04 3.20 3.30 2kw6A15 HIS 55 HD2 -0.07 0.01 -0.19 -0.04 6.97 6.67 2kw6A15 HIS 55 HE1 -0.03 -0.03 -0.00 -0.04 7.75 7.65 2kw6A15 HIS 56 H 0.14 0.08 0.13 -0.55 8.41 8.22 2kw6A15 HIS 56 HA 0.09 0.12 0.43 -0.75 4.63 4.51 2kw6A15 HIS 56 HB2 0.05 0.01 -0.03 -0.04 3.26 3.25 2kw6A15 HIS 56 HB3 0.06 -0.04 0.08 -0.04 3.20 3.26 2kw6A15 HIS 56 HD2 0.03 -0.01 -0.00 -0.04 6.97 6.94 2kw6A15 HIS 56 HE1 -0.02 0.01 0.03 -0.04 7.75 7.73 2kw6A15 HIS 57 H 0.25 0.11 0.08 -0.55 8.41 8.31 2kw6A15 HIS 57 HA -0.02 0.09 0.44 -0.75 4.63 4.38 2kw6A15 HIS 57 HB2 0.01 0.01 0.11 -0.04 3.26 3.36 2kw6A15 HIS 57 HB3 0.02 -0.02 0.18 -0.04 3.20 3.33 2kw6A15 HIS 57 HD2 -0.03 -0.05 -0.16 -0.04 6.97 6.69 2kw6A15 HIS 57 HE1 -0.05 -0.00 -0.03 -0.04 7.75 7.62 2kw6A15 HIS 58 H -0.22 0.27 0.28 -0.55 8.41 8.19 2kw6A15 HIS 58 HA -0.09 0.08 0.74 -0.75 4.63 4.61 2kw6A15 HIS 58 HB2 -0.11 -0.02 0.02 -0.04 3.26 3.11 2kw6A15 HIS 58 HB3 -0.01 0.03 0.05 -0.04 3.20 3.23 2kw6A15 HIS 58 HD2 -0.00 0.15 0.08 -0.04 6.97 7.16 2kw6A15 HIS 58 HE1 -0.05 -0.02 0.00 -0.04 7.75 7.64 2kw6A15 SER 59 H -0.14 0.29 0.20 -0.55 8.46 8.26 2kw6A15 SER 59 HA -0.16 0.10 0.50 -0.75 4.49 4.18 2kw6A15 SER 59 HB2 0.02 -0.00 -0.10 -0.04 3.95 3.82 2kw6A15 SER 59 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.92 2kw6A15 HIS 60 H 0.03 0.26 0.16 -0.55 8.41 8.32 2kw6A15 HIS 60 HA 0.04 0.12 0.79 -0.75 4.63 4.82 2kw6A15 HIS 60 HB2 0.02 0.02 -0.01 -0.04 3.26 3.25 2kw6A15 HIS 60 HB3 0.02 -0.01 0.01 -0.04 3.20 3.18 2kw6A15 HIS 60 HD2 0.04 -0.03 0.08 -0.04 6.97 7.02 2kw6A15 HIS 60 HE1 0.02 0.02 -0.08 -0.04 7.75 7.67 2kw6A15 SER 61 H 0.15 0.10 0.17 -0.55 8.46 8.34 2kw6A15 SER 61 HA 0.04 0.26 0.73 -0.75 4.49 4.77 2kw6A15 SER 61 HB2 0.11 -0.02 0.19 -0.04 3.95 4.20 2kw6A15 SER 61 HB3 0.12 0.16 0.12 -0.04 3.93 4.28 2kw6A15 LYS 62 H -0.16 0.25 0.18 -0.55 8.42 8.13 2kw6A15 LYS 62 HA -0.12 0.15 0.47 -0.75 4.32 4.06 2kw6A15 LYS 62 HB2 -0.82 -0.01 0.10 -0.04 1.87 1.10 2kw6A15 LYS 62 HB3 -0.31 0.08 0.06 -0.04 1.79 1.57 2kw6A15 LYS 62 HG2 -0.16 -0.06 0.13 -0.04 1.46 1.34 2kw6A15 LYS 62 HG3 -0.21 0.08 0.05 -0.04 1.46 1.34 2kw6A15 LYS 62 HD2 -0.08 -0.02 0.04 -0.04 1.69 1.59 2kw6A15 LYS 62 HD3 -0.06 0.05 0.03 -0.04 1.68 1.65 2kw6A15 LYS 62 HE2 -0.11 -0.03 0.02 -0.04 2.99 2.84 2kw6A15 LYS 62 HE3 -0.05 0.02 0.02 -0.04 2.99 2.94 2kw6A15 TYR 63 H -0.25 0.06 -0.16 -0.55 8.29 7.40 2kw6A15 TYR 63 HA 0.01 0.17 0.46 -0.75 4.56 4.44 2kw6A15 TYR 63 HB2 0.01 0.01 -0.00 -0.04 3.06 3.04 2kw6A15 TYR 63 HB3 0.01 0.07 0.05 -0.04 2.98 3.08 2kw6A15 TYR 63 HD2 0.01 0.00 0.02 -0.04 7.15 7.14 2kw6A15 TYR 63 HE2 0.01 0.04 0.03 -0.04 6.85 6.90 2kw6A15 ALA 64 H 0.08 0.03 -0.30 -0.55 8.40 7.66 2kw6A15 ALA 64 HA 0.03 0.11 0.47 -0.75 4.34 4.20 2kw6A15 ALA 64 HB3 0.05 0.06 0.14 -0.04 1.41 1.62 2kw6A15 GLU 65 H -0.04 0.32 -0.27 -0.55 8.60 8.07 2kw6A15 GLU 65 HA -0.13 0.10 0.48 -0.75 4.29 3.99 2kw6A15 GLU 65 HB2 -0.04 0.04 0.05 -0.04 2.09 2.10 2kw6A15 GLU 65 HB3 -0.02 0.13 0.06 -0.04 1.99 2.11 2kw6A15 GLU 65 HG2 0.01 0.03 -0.03 -0.04 2.34 2.32 2kw6A15 GLU 65 HG3 -0.04 -0.02 -0.11 -0.04 2.34 2.13 2kw6A15 LEU 66 H -0.00 0.14 -0.36 -0.55 8.37 7.61 2kw6A15 LEU 66 HA 0.01 0.07 0.41 -0.75 4.35 4.09 2kw6A15 LEU 66 HB2 0.04 0.09 0.14 -0.04 1.64 1.87 2kw6A15 LEU 66 HB3 0.08 0.10 0.20 -0.04 1.64 1.98 2kw6A15 LEU 66 HG 0.06 -0.00 -0.11 -0.04 1.64 1.55 2kw6A15 LEU 66 HD13 0.04 -0.01 0.09 -0.04 0.93 1.01 2kw6A15 LEU 66 HD23 0.11 0.00 -0.10 -0.04 0.89 0.86 2kw6A15 LEU 67 H 0.02 0.51 -0.10 -0.55 8.37 8.25 2kw6A15 LEU 67 HA 0.01 0.05 0.54 -0.75 4.35 4.19 2kw6A15 LEU 67 HB2 0.02 0.04 0.12 -0.04 1.64 1.79 2kw6A15 LEU 67 HB3 -0.00 0.09 0.09 -0.04 1.64 1.78 2kw6A15 LEU 67 HG -0.00 -0.03 -0.03 -0.04 1.64 1.54 2kw6A15 LEU 67 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2kw6A15 LEU 67 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2kw6A15 ALA 68 H -0.05 0.25 -0.46 -0.55 8.40 7.59 2kw6A15 ALA 68 HA -0.05 0.03 0.28 -0.75 4.34 3.84 2kw6A15 ALA 68 HB3 -0.12 0.06 0.11 -0.04 1.41 1.42 2kw6A15 ILE 69 H -0.05 0.39 -0.26 -0.55 8.25 7.78 2kw6A15 ILE 69 HA -0.06 0.08 0.63 -0.75 4.18 4.07 2kw6A15 ILE 69 HB -0.03 0.09 0.15 -0.04 1.89 2.05 2kw6A15 ILE 69 HG12 -0.18 -0.04 0.02 -0.04 1.49 1.24 2kw6A15 ILE 69 HG13 -0.10 0.32 0.09 -0.04 1.21 1.48 2kw6A15 ILE 69 HG23 -0.04 0.03 -0.05 -0.04 0.93 0.82 2kw6A15 ILE 69 HD13 -0.16 -0.02 -0.07 -0.04 0.88 0.59 2kw6A15 ILE 70 H -0.02 0.36 -0.14 -0.55 8.25 7.90 2kw6A15 ILE 70 HA -0.01 0.01 0.28 -0.75 4.18 3.71 2kw6A15 ILE 70 HB -0.00 0.08 0.16 -0.04 1.89 2.09 2kw6A15 ILE 70 HG12 0.01 -0.05 0.04 -0.04 1.49 1.44 2kw6A15 ILE 70 HG13 0.00 0.22 0.17 -0.04 1.21 1.57 2kw6A15 ILE 70 HG23 0.00 -0.01 -0.04 -0.04 0.93 0.85 2kw6A15 ILE 70 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.83 2kw6A15 GLU 71 H -0.01 0.52 -0.16 -0.55 8.60 8.41 2kw6A15 GLU 71 HA -0.01 0.03 0.43 -0.75 4.29 3.98 2kw6A15 GLU 71 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 2kw6A15 GLU 71 HB3 -0.01 0.02 0.08 -0.04 1.99 2.03 2kw6A15 GLU 71 HG2 -0.02 0.07 0.04 -0.04 2.34 2.39 2kw6A15 GLU 71 HG3 -0.02 0.03 -0.17 -0.04 2.34 2.14 2kw6A15 GLU 72 H -0.02 0.29 -0.55 -0.55 8.60 7.77 2kw6A15 GLU 72 HA -0.01 0.07 0.66 -0.75 4.29 4.26 2kw6A15 GLU 72 HB2 -0.03 0.20 0.23 -0.04 2.09 2.46 2kw6A15 GLU 72 HB3 -0.02 -0.07 0.02 -0.04 1.99 1.88 2kw6A15 GLU 72 HG2 -0.02 -0.07 0.04 -0.04 2.34 2.25 2kw6A15 GLU 72 HG3 -0.03 0.31 0.16 -0.04 2.34 2.74 2kw6A15 LEU 73 H -0.01 0.52 0.06 -0.55 8.37 8.39 2kw6A15 LEU 73 HA -0.00 0.00 0.27 -0.75 4.35 3.87 2kw6A15 LEU 73 HB2 -0.00 0.15 0.14 -0.04 1.64 1.88 2kw6A15 LEU 73 HB3 0.00 -0.03 0.04 -0.04 1.64 1.62 2kw6A15 LEU 73 HG -0.01 0.29 -0.04 -0.04 1.64 1.84 2kw6A15 LEU 73 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.72 2kw6A15 LEU 73 HD23 -0.00 -0.03 0.04 -0.04 0.89 0.85 2kw6A15 GLY 74 H -0.01 0.37 -0.44 -0.55 8.43 7.81 2kw6A15 GLY 74 HA2 -0.00 0.04 0.38 -0.51 4.01 3.91 2kw6A15 GLY 74 HA3 -0.01 0.08 0.26 -0.51 4.01 3.83 2kw6A15 LYS 75 H -0.00 0.38 -0.17 -0.55 8.42 8.08 2kw6A15 LYS 75 HA 0.00 0.05 0.53 -0.75 4.32 4.15 2kw6A15 LYS 75 HB2 -0.00 0.17 0.17 -0.04 1.87 2.16 2kw6A15 LYS 75 HB3 0.00 -0.07 0.11 -0.04 1.79 1.80 2kw6A15 LYS 75 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.42 2kw6A15 LYS 75 HG3 -0.00 0.16 0.14 -0.04 1.46 1.72 2kw6A15 LYS 75 HD2 -0.00 -0.06 0.05 -0.04 1.69 1.64 2kw6A15 LYS 75 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.65 2kw6A15 LYS 75 HE2 -0.00 -0.07 0.01 -0.04 2.99 2.89 2kw6A15 LYS 75 HE3 -0.01 0.32 0.10 -0.04 2.99 3.37 2kw6A15 GLU 76 H 0.00 0.32 -0.43 -0.55 8.60 7.94 2kw6A15 GLU 76 HA 0.01 0.08 0.56 -0.75 4.29 4.18 2kw6A15 GLU 76 HB2 0.00 0.08 -0.03 -0.04 2.09 2.11 2kw6A15 GLU 76 HB3 0.01 -0.07 0.11 -0.04 1.99 2.00 2kw6A15 GLU 76 HG2 0.00 -0.03 -0.11 -0.04 2.34 2.17 2kw6A15 GLU 76 HG3 -0.00 0.19 -0.12 -0.04 2.34 2.37 2kw6A15 ILE 77 H 0.01 0.28 -0.43 -0.55 8.25 7.56 2kw6A15 ILE 77 HA 0.03 0.07 0.59 -0.75 4.18 4.12 2kw6A15 ILE 77 HB -0.00 0.07 0.13 -0.04 1.89 2.04 2kw6A15 ILE 77 HG12 0.00 -0.05 0.04 -0.04 1.49 1.44 2kw6A15 ILE 77 HG13 0.00 0.19 0.20 -0.04 1.21 1.55 2kw6A15 ILE 77 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 2kw6A15 ILE 77 HD13 -0.01 -0.00 0.05 -0.04 0.88 0.87 2kw6A15 ARG 78 H 0.03 0.22 -0.08 -0.55 8.46 8.08 2kw6A15 ARG 78 HA 0.12 0.05 0.29 -0.75 4.34 4.05 2kw6A15 ARG 78 HB2 0.02 0.02 0.11 -0.04 1.90 2.01 2kw6A15 ARG 78 HB3 0.04 0.11 0.11 -0.04 1.80 2.02 2kw6A15 ARG 78 HG2 0.08 -0.01 -0.19 -0.04 1.67 1.51 2kw6A15 ARG 78 HG3 0.12 -0.01 0.02 -0.04 1.67 1.75 2kw6A15 ARG 78 HD2 0.03 0.03 0.00 -0.04 3.22 3.24 2kw6A15 ARG 78 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 2kw6A15 PRO 79 HA 0.03 0.11 0.47 -0.51 4.44 4.54 2kw6A15 PRO 79 HB2 0.02 -0.06 -0.04 -0.04 2.28 2.16 2kw6A15 PRO 79 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 2kw6A15 PRO 79 HG2 0.02 0.10 -0.01 -0.04 2.03 2.10 2kw6A15 PRO 79 HG3 0.02 0.09 0.04 -0.04 2.03 2.14 2kw6A15 PRO 79 HD2 0.03 -0.03 -0.30 -0.04 3.68 3.34 2kw6A15 PRO 79 HD3 0.03 0.18 0.08 -0.04 3.65 3.91 2kw6A15 THR 80 H 0.05 0.34 -0.33 -0.55 8.28 7.79 2kw6A15 THR 80 HA 0.02 0.01 0.46 -0.75 4.39 4.13 2kw6A15 THR 80 HB 0.06 0.20 0.21 -0.04 4.32 4.75 2kw6A15 THR 80 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 2kw6A15 TYR 81 H 0.16 0.65 -0.11 -0.55 8.29 8.43 2kw6A15 TYR 81 HA 0.00 0.01 0.34 -0.75 4.56 4.16 2kw6A15 TYR 81 HB2 0.00 -0.04 0.07 -0.04 3.06 3.05 2kw6A15 TYR 81 HB3 -0.00 0.11 0.17 -0.04 2.98 3.22 2kw6A15 TYR 81 HD2 0.00 0.03 0.01 -0.04 7.15 7.15 2kw6A15 TYR 81 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 2kw6A15 ALA 82 H 0.03 0.24 -0.42 -0.55 8.40 7.71 2kw6A15 ALA 82 HA -0.27 0.05 0.40 -0.75 4.34 3.76 2kw6A15 ALA 82 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.47 2kw6A15 GLY 83 H -0.06 0.36 -0.65 -0.55 8.43 7.54 2kw6A15 GLY 83 HA2 -0.04 0.04 0.25 -0.51 4.01 3.75 2kw6A15 GLY 83 HA3 -0.06 0.06 0.48 -0.51 4.01 3.98 2kw6A15 SER 84 H -0.01 0.46 0.06 -0.55 8.46 8.42 2kw6A15 SER 84 HA -0.01 0.14 0.82 -0.75 4.49 4.69 2kw6A15 SER 84 HB2 0.00 -0.06 -0.09 -0.04 3.95 3.76 2kw6A15 SER 84 HB3 0.00 -0.12 0.03 -0.04 3.93 3.79 2kw6A15 LYS 85 H -0.00 0.29 0.14 -0.55 8.42 8.30 2kw6A15 LYS 85 HA 0.00 0.12 0.39 -0.75 4.32 4.07 2kw6A15 LYS 85 HB2 -0.00 0.10 0.10 -0.04 1.87 2.03 2kw6A15 LYS 85 HB3 -0.00 -0.01 0.11 -0.04 1.79 1.85 2kw6A15 LYS 85 HG2 0.00 -0.03 -0.12 -0.04 1.46 1.27 2kw6A15 LYS 85 HG3 0.00 0.01 0.05 -0.04 1.46 1.49 2kw6A15 LYS 85 HD2 -0.00 0.04 0.02 -0.04 1.69 1.70 2kw6A15 LYS 85 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 2kw6A15 LYS 85 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 2kw6A15 LYS 85 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.97 2kw6A15 SER 86 H 0.00 0.10 -0.16 -0.55 8.46 7.86 2kw6A15 SER 86 HA 0.00 0.13 0.40 -0.75 4.49 4.27 2kw6A15 SER 86 HB2 0.00 0.06 0.01 -0.04 3.95 3.98 2kw6A15 SER 86 HB3 0.00 0.05 0.07 -0.04 3.93 4.01 2kw6A15 ALA 87 H 0.00 0.11 -0.37 -0.55 8.40 7.60 2kw6A15 ALA 87 HA 0.01 0.08 0.37 -0.75 4.34 4.05 2kw6A15 ALA 87 HB3 0.01 0.08 -0.05 -0.04 1.41 1.41 2kw6A15 MET 88 H 0.01 0.40 -0.12 -0.55 8.47 8.21 2kw6A15 MET 88 HA 0.02 0.09 0.52 -0.75 4.52 4.39 2kw6A15 MET 88 HB2 0.01 -0.00 0.06 -0.04 2.15 2.18 2kw6A15 MET 88 HB3 0.01 0.07 0.12 -0.04 2.03 2.19 2kw6A15 MET 88 HG2 0.01 -0.00 0.16 -0.04 2.63 2.75 2kw6A15 MET 88 HG3 0.01 0.04 -0.03 -0.04 2.56 2.53 2kw6A15 MET 88 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.00 2kw6A15 GLU 89 H 0.01 0.35 -0.28 -0.55 8.60 8.12 2kw6A15 GLU 89 HA 0.01 0.05 0.58 -0.75 4.29 4.18 2kw6A15 GLU 89 HB2 0.01 0.14 0.16 -0.04 2.09 2.35 2kw6A15 GLU 89 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 2kw6A15 GLU 89 HG2 0.01 -0.04 0.05 -0.04 2.34 2.31 2kw6A15 GLU 89 HG3 0.01 0.25 0.13 -0.04 2.34 2.68 2kw6A15 ARG 90 H 0.01 0.43 -0.12 -0.55 8.46 8.22 2kw6A15 ARG 90 HA 0.00 0.02 0.45 -0.75 4.34 4.06 2kw6A15 ARG 90 HB2 0.00 0.09 0.22 -0.04 1.90 2.17 2kw6A15 ARG 90 HB3 0.00 0.01 -0.02 -0.04 1.80 1.75 2kw6A15 ARG 90 HG2 0.00 0.01 0.04 -0.04 1.67 1.67 2kw6A15 ARG 90 HG3 -0.00 -0.01 -0.00 -0.04 1.67 1.62 2kw6A15 ARG 90 HD2 -0.00 -0.03 0.06 -0.04 3.22 3.21 2kw6A15 ARG 90 HD3 -0.01 0.00 0.00 -0.04 3.22 3.18 2kw6A15 LEU 91 H 0.01 0.47 -0.23 -0.55 8.37 8.07 2kw6A15 LEU 91 HA 0.01 0.02 0.43 -0.75 4.35 4.05 2kw6A15 LEU 91 HB2 0.01 0.14 0.12 -0.04 1.64 1.87 2kw6A15 LEU 91 HB3 0.01 0.07 0.20 -0.04 1.64 1.87 2kw6A15 LEU 91 HG 0.01 -0.05 -0.12 -0.04 1.64 1.45 2kw6A15 LEU 91 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2kw6A15 LEU 91 HD23 0.02 0.00 0.00 -0.04 0.89 0.88 2kw6A15 LYS 92 H 0.01 0.40 -0.28 -0.55 8.42 8.00 2kw6A15 LYS 92 HA 0.01 0.01 0.33 -0.75 4.32 3.93 2kw6A15 LYS 92 HB2 0.01 0.19 0.22 -0.04 1.87 2.25 2kw6A15 LYS 92 HB3 0.01 0.05 0.26 -0.04 1.79 2.07 2kw6A15 LYS 92 HG2 0.01 -0.04 -0.13 -0.04 1.46 1.27 2kw6A15 LYS 92 HG3 0.01 -0.02 0.04 -0.04 1.46 1.44 2kw6A15 LYS 92 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 2kw6A15 LYS 92 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 2kw6A15 LYS 92 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2kw6A15 LYS 92 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2kw6A15 ARG 93 H 0.02 0.60 -0.01 -0.55 8.46 8.52 2kw6A15 ARG 93 HA 0.04 0.01 0.32 -0.75 4.34 3.95 2kw6A15 ARG 93 HB2 0.02 0.07 0.09 -0.04 1.90 2.04 2kw6A15 ARG 93 HB3 0.05 -0.03 0.05 -0.04 1.80 1.82 2kw6A15 ARG 93 HG2 0.02 0.29 0.16 -0.04 1.67 2.09 2kw6A15 ARG 93 HG3 0.02 -0.03 0.02 -0.04 1.67 1.65 2kw6A15 ARG 93 HD2 0.02 -0.01 0.02 -0.04 3.22 3.22 2kw6A15 ARG 93 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.13 2kw6A15 GLY 94 H 0.01 0.36 -0.32 -0.55 8.43 7.95 2kw6A15 GLY 94 HA2 -0.01 0.01 0.47 -0.51 4.01 3.97 2kw6A15 GLY 94 HA3 -0.01 0.14 0.30 -0.51 4.01 3.93 2kw6A15 ILE 95 H 0.02 0.56 -0.11 -0.55 8.25 8.17 2kw6A15 ILE 95 HA 0.02 -0.01 0.43 -0.75 4.18 3.87 2kw6A15 ILE 95 HB 0.02 0.15 0.22 -0.04 1.89 2.23 2kw6A15 ILE 95 HG12 0.01 -0.08 0.05 -0.04 1.49 1.43 2kw6A15 ILE 95 HG13 0.01 0.16 0.12 -0.04 1.21 1.47 2kw6A15 ILE 95 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 2kw6A15 ILE 95 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 2kw6A15 ILE 96 H 0.03 0.62 -0.02 -0.55 8.25 8.33 2kw6A15 ILE 96 HA 0.02 0.02 0.41 -0.75 4.18 3.88 2kw6A15 ILE 96 HB 0.03 0.08 0.12 -0.04 1.89 2.09 2kw6A15 ILE 96 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 2kw6A15 ILE 96 HG13 0.02 0.24 0.12 -0.04 1.21 1.55 2kw6A15 ILE 96 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.84 2kw6A15 ILE 96 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 2kw6A15 HIS 97 H 0.12 0.53 -0.18 -0.55 8.41 8.33 2kw6A15 HIS 97 HA -0.00 0.01 0.43 -0.75 4.63 4.31 2kw6A15 HIS 97 HB2 -0.00 0.16 0.17 -0.04 3.26 3.55 2kw6A15 HIS 97 HB3 -0.00 0.09 0.17 -0.04 3.20 3.41 2kw6A15 HIS 97 HD2 -0.01 -0.06 -0.16 -0.04 6.97 6.69 2kw6A15 HIS 97 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 2kw6A15 ALA 98 H 0.10 0.60 -0.16 -0.55 8.40 8.39 2kw6A15 ALA 98 HA 0.08 -0.02 0.44 -0.75 4.34 4.09 2kw6A15 ALA 98 HB3 0.03 0.05 0.16 -0.04 1.41 1.60 2kw6A15 ARG 99 H 0.04 0.57 -0.14 -0.55 8.46 8.38 2kw6A15 ARG 99 HA 0.02 -0.01 0.41 -0.75 4.34 4.02 2kw6A15 ARG 99 HB2 0.02 0.08 0.14 -0.04 1.90 2.10 2kw6A15 ARG 99 HB3 0.02 0.18 0.14 -0.04 1.80 2.10 2kw6A15 ARG 99 HG2 0.01 -0.04 -0.03 -0.04 1.67 1.57 2kw6A15 ARG 99 HG3 0.01 -0.03 0.06 -0.04 1.67 1.68 2kw6A15 ARG 99 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 2kw6A15 ARG 99 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 2kw6A15 GLY 100 H 0.02 0.40 -0.33 -0.55 8.43 7.97 2kw6A15 GLY 100 HA2 -0.01 0.02 0.52 -0.51 4.01 4.02 2kw6A15 GLY 100 HA3 -0.04 0.12 0.35 -0.51 4.01 3.93 2kw6A15 LEU 101 H 0.04 0.45 -0.18 -0.55 8.37 8.14 2kw6A15 LEU 101 HA 0.00 0.03 0.57 -0.75 4.35 4.20 2kw6A15 LEU 101 HB2 0.05 0.18 0.18 -0.04 1.64 2.01 2kw6A15 LEU 101 HB3 0.02 -0.04 0.10 -0.04 1.64 1.68 2kw6A15 LEU 101 HG 0.18 0.24 0.05 -0.04 1.64 2.07 2kw6A15 LEU 101 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.79 2kw6A15 LEU 101 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.88 2kw6A15 VAL 102 H 0.03 0.42 -0.16 -0.55 8.24 7.97 2kw6A15 VAL 102 HA 0.06 0.02 0.60 -0.75 4.13 4.05 2kw6A15 VAL 102 HB 0.03 0.18 0.15 -0.04 2.12 2.44 2kw6A15 VAL 102 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.94 2kw6A15 VAL 102 HG23 0.04 0.08 0.04 -0.04 0.95 1.07 2kw6A15 ARG 103 H 0.01 0.50 -0.17 -0.55 8.46 8.25 2kw6A15 ARG 103 HA 0.01 0.02 0.52 -0.75 4.34 4.13 2kw6A15 ARG 103 HB2 -0.01 0.24 0.19 -0.04 1.90 2.28 2kw6A15 ARG 103 HB3 -0.00 -0.05 0.07 -0.04 1.80 1.78 2kw6A15 ARG 103 HG2 0.00 0.32 0.15 -0.04 1.67 2.11 2kw6A15 ARG 103 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.65 2kw6A15 ARG 103 HD2 0.01 -0.05 0.00 -0.04 3.22 3.14 2kw6A15 ARG 103 HD3 0.00 0.00 0.01 -0.04 3.22 3.19 2kw6A15 GLU 104 H -0.00 0.35 -0.25 -0.55 8.60 8.15 2kw6A15 GLU 104 HA -0.01 0.05 0.52 -0.75 4.29 4.10 2kw6A15 GLU 104 HB2 -0.04 0.21 0.22 -0.04 2.09 2.44 2kw6A15 GLU 104 HB3 -0.06 -0.07 0.07 -0.04 1.99 1.89 2kw6A15 GLU 104 HG2 -0.02 0.30 0.16 -0.04 2.34 2.73 2kw6A15 GLU 104 HG3 -0.03 -0.05 0.06 -0.04 2.34 2.29 2kw6A15 CYS 105 H 0.02 0.41 -0.28 -0.55 8.50 8.11 2kw6A15 CYS 105 HA 0.09 -0.02 0.38 -0.75 4.58 4.27 2kw6A15 CYS 105 HB2 0.11 0.17 0.20 -0.04 2.97 3.41 2kw6A15 CYS 105 HB3 0.30 -0.05 0.06 -0.04 2.97 3.24 2kw6A15 LEU 106 H 0.04 0.53 -0.14 -0.55 8.37 8.25 2kw6A15 LEU 106 HA 0.04 0.04 0.47 -0.75 4.35 4.15 2kw6A15 LEU 106 HB2 0.02 0.08 0.22 -0.04 1.64 1.92 2kw6A15 LEU 106 HB3 0.02 -0.01 0.00 -0.04 1.64 1.61 2kw6A15 LEU 106 HG 0.03 0.14 0.06 -0.04 1.64 1.83 2kw6A15 LEU 106 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2kw6A15 LEU 106 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 2kw6A15 ALA 107 H 0.02 0.55 -0.05 -0.55 8.40 8.37 2kw6A15 ALA 107 HA 0.01 0.03 0.45 -0.75 4.34 4.08 2kw6A15 ALA 107 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 2kw6A15 GLU 108 H 0.03 0.35 -0.42 -0.55 8.60 8.00 2kw6A15 GLU 108 HA 0.02 0.03 0.46 -0.75 4.29 4.05 2kw6A15 GLU 108 HB2 0.00 0.21 0.17 -0.04 2.09 2.43 2kw6A15 GLU 108 HB3 0.10 0.15 0.20 -0.04 1.99 2.40 2kw6A15 GLU 108 HG2 0.07 -0.09 0.02 -0.04 2.34 2.30 2kw6A15 GLU 108 HG3 0.09 0.00 -0.06 -0.04 2.34 2.33 2kw6A15 THR 109 H 0.06 0.50 -0.12 -0.55 8.28 8.16 2kw6A15 THR 109 HA 0.04 0.00 0.39 -0.75 4.39 4.07 2kw6A15 THR 109 HB 0.04 0.13 0.14 -0.04 4.32 4.59 2kw6A15 THR 109 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 2kw6A15 GLU 110 H 0.03 0.24 -0.38 -0.55 8.60 7.94 2kw6A15 GLU 110 HA 0.01 0.09 0.47 -0.75 4.29 4.12 2kw6A15 GLU 110 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 2kw6A15 GLU 110 HB3 0.01 0.04 0.16 -0.04 1.99 2.17 2kw6A15 GLU 110 HG2 0.01 0.03 -0.13 -0.04 2.34 2.22 2kw6A15 GLU 110 HG3 0.01 -0.06 0.06 -0.04 2.34 2.30 2kw6A15 ARG 111 H 0.02 0.35 -0.15 -0.55 8.46 8.13 2kw6A15 ARG 111 HA 0.01 0.07 0.63 -0.75 4.34 4.30 2kw6A15 ARG 111 HB2 0.01 0.07 0.17 -0.04 1.90 2.12 2kw6A15 ARG 111 HB3 0.01 -0.06 0.07 -0.04 1.80 1.77 2kw6A15 ARG 111 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 2kw6A15 ARG 111 HG3 0.01 0.20 0.12 -0.04 1.67 1.96 2kw6A15 ARG 111 HD2 0.00 -0.06 0.00 -0.04 3.22 3.12 2kw6A15 ARG 111 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 2kw6A15 ASN 112 H 0.02 0.30 -0.10 -0.55 8.53 8.21 2kw6A15 ASN 112 HA 0.02 0.01 0.40 -0.75 4.76 4.43 2kw6A15 ASN 112 HB2 0.03 0.01 0.13 -0.04 2.88 3.01 2kw6A15 ASN 112 HB3 0.03 -0.00 0.13 -0.04 2.79 2.91 2kw6A15 ASN 112 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.98 2kw6A15 ASN 112 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.65 2kw6A15 ALA 113 H 0.02 0.33 -0.35 -0.55 8.40 7.84 2kw6A15 ALA 113 HA 0.01 0.08 0.74 -0.75 4.34 4.41 2kw6A15 ALA 113 HB3 0.01 0.00 -0.06 -0.04 1.41 1.32 2kw6A15 ARG 114 H 0.01 0.12 0.16 -0.55 8.46 8.19 2kw6A15 ARG 114 HA 0.01 0.18 0.77 -0.75 4.34 4.54 2kw6A15 ARG 114 HB2 0.00 -0.02 0.09 -0.04 1.90 1.93 2kw6A15 ARG 114 HB3 0.00 -0.00 0.00 -0.04 1.80 1.76 2kw6A15 ARG 114 HG2 0.00 0.02 -0.04 -0.04 1.67 1.62 2kw6A15 ARG 114 HG3 0.01 0.02 -0.24 -0.04 1.67 1.42 2kw6A15 ARG 114 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 2kw6A15 ARG 114 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.17 2kw6A15 SER 115 H 0.01 0.13 0.09 -0.55 8.46 8.14 2kw6A15 SER 115 HA 0.00 0.15 0.46 -0.75 4.49 4.35 2kw6A15 SER 115 HB2 0.01 0.11 -0.28 -0.04 3.95 3.74 2kw6A15 SER 115 HB3 0.01 0.02 -0.06 -0.04 3.93 3.86