============================================================================= 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 21.614 5.535 -12.898 -99.200 -91.000 HIS 4 0.900 23.884 11.313 -7.118 -99.200 -91.000 HIS 5 0.900 16.090 7.258 -5.993 -99.200 -91.000 HIS 6 0.900 18.350 14.876 -8.579 -99.200 -91.000 HIS 7 0.900 12.487 9.452 -3.954 -99.200 -91.000 HIS 8 0.900 15.225 17.383 -3.522 -99.200 -91.000 HIS 10 0.900 3.228 16.217 -3.057 -99.200 -91.000 TYR 13 0.840 1.139 8.525 -12.455 -99.200 -91.000 TYR 31 0.840 4.235 -10.217 13.886 -99.200 -91.000 HIS 47 0.900 -2.480 10.643 3.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kw6A17 MET 51 HA 0.03 -0.14 0.19 -0.75 4.52 3.86 2kw6A17 MET 51 HB2 0.04 0.01 0.10 -0.04 2.15 2.25 2kw6A17 MET 51 HB3 0.03 -0.02 -0.03 -0.04 2.03 1.98 2kw6A17 MET 51 HG2 0.02 0.00 0.02 -0.04 2.63 2.63 2kw6A17 MET 51 HG3 0.02 -0.02 0.03 -0.04 2.56 2.55 2kw6A17 MET 51 HE3 0.02 0.00 0.02 -0.04 2.10 2.11 2kw6A17 GLY 52 H 0.05 0.03 -0.00 -0.55 8.43 7.96 2kw6A17 GLY 52 HA2 -0.04 -0.07 0.35 -0.51 4.01 3.74 2kw6A17 GLY 52 HA3 -0.12 0.15 0.50 -0.51 4.01 4.03 2kw6A17 HIS 53 H 0.09 0.11 0.08 -0.55 8.41 8.14 2kw6A17 HIS 53 HA -0.02 0.15 0.71 -0.75 4.63 4.71 2kw6A17 HIS 53 HB2 -0.10 -0.02 0.19 -0.04 3.26 3.30 2kw6A17 HIS 53 HB3 -0.05 0.00 0.01 -0.04 3.20 3.12 2kw6A17 HIS 53 HD2 -0.04 -0.09 -0.07 -0.04 6.97 6.72 2kw6A17 HIS 53 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.69 2kw6A17 HIS 54 H 0.06 0.30 -0.01 -0.55 8.41 8.21 2kw6A17 HIS 54 HA -0.00 0.12 0.56 -0.75 4.63 4.56 2kw6A17 HIS 54 HB2 -0.14 0.01 0.16 -0.04 3.26 3.25 2kw6A17 HIS 54 HB3 -0.20 -0.01 0.03 -0.04 3.20 2.97 2kw6A17 HIS 54 HD2 0.02 -0.02 -0.04 -0.04 6.97 6.88 2kw6A17 HIS 54 HE1 0.01 0.21 0.07 -0.04 7.75 8.00 2kw6A17 HIS 55 H 0.26 0.43 -0.05 -0.55 8.41 8.51 2kw6A17 HIS 55 HA -0.01 0.03 0.59 -0.75 4.63 4.48 2kw6A17 HIS 55 HB2 0.13 0.00 0.00 -0.04 3.26 3.35 2kw6A17 HIS 55 HB3 0.04 0.02 0.04 -0.04 3.20 3.26 2kw6A17 HIS 55 HD2 -0.09 0.07 0.18 -0.04 6.97 7.08 2kw6A17 HIS 55 HE1 -0.10 0.00 0.01 -0.04 7.75 7.62 2kw6A17 HIS 56 H 0.05 0.19 0.17 -0.55 8.41 8.27 2kw6A17 HIS 56 HA 0.19 0.07 0.35 -0.75 4.63 4.49 2kw6A17 HIS 56 HB2 0.12 -0.02 0.18 -0.04 3.26 3.50 2kw6A17 HIS 56 HB3 0.20 -0.02 0.01 -0.04 3.20 3.34 2kw6A17 HIS 56 HD2 0.06 -0.02 -0.06 -0.04 6.97 6.91 2kw6A17 HIS 56 HE1 0.04 -0.03 0.06 -0.04 7.75 7.77 2kw6A17 HIS 57 H 0.17 0.27 0.14 -0.55 8.41 8.45 2kw6A17 HIS 57 HA 0.02 0.11 0.75 -0.75 4.63 4.76 2kw6A17 HIS 57 HB2 -0.14 0.03 0.18 -0.04 3.26 3.29 2kw6A17 HIS 57 HB3 -0.08 0.01 0.18 -0.04 3.20 3.27 2kw6A17 HIS 57 HD2 -0.17 -0.02 -0.49 -0.04 6.97 6.24 2kw6A17 HIS 57 HE1 0.04 -0.02 -0.00 -0.04 7.75 7.73 2kw6A17 HIS 58 H 0.25 0.38 -0.62 -0.55 8.41 7.88 2kw6A17 HIS 58 HA 0.06 0.20 0.63 -0.75 4.63 4.77 2kw6A17 HIS 58 HB2 0.05 0.01 -0.02 -0.04 3.26 3.27 2kw6A17 HIS 58 HB3 0.03 0.02 0.13 -0.04 3.20 3.34 2kw6A17 HIS 58 HD2 0.17 -0.17 -0.21 -0.04 6.97 6.71 2kw6A17 HIS 58 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 2kw6A17 SER 59 H 0.08 0.18 -0.17 -0.55 8.46 8.01 2kw6A17 SER 59 HA 0.09 0.17 0.84 -0.75 4.49 4.83 2kw6A17 SER 59 HB2 0.04 0.04 0.16 -0.04 3.95 4.16 2kw6A17 SER 59 HB3 0.05 -0.08 0.05 -0.04 3.93 3.91 2kw6A17 HIS 60 H 0.13 0.24 0.04 -0.55 8.41 8.28 2kw6A17 HIS 60 HA -0.01 0.19 0.50 -0.75 4.63 4.56 2kw6A17 HIS 60 HB2 0.01 0.04 0.00 -0.04 3.26 3.27 2kw6A17 HIS 60 HB3 0.00 0.01 0.07 -0.04 3.20 3.24 2kw6A17 HIS 60 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.94 2kw6A17 HIS 60 HE1 0.00 0.02 -0.03 -0.04 7.75 7.69 2kw6A17 SER 61 H 0.02 0.04 -0.76 -0.55 8.46 7.21 2kw6A17 SER 61 HA -0.00 0.10 0.53 -0.75 4.49 4.36 2kw6A17 SER 61 HB2 0.03 -0.03 0.08 -0.04 3.95 3.99 2kw6A17 SER 61 HB3 0.09 -0.00 0.06 -0.04 3.93 4.03 2kw6A17 LYS 62 H -0.08 0.21 0.20 -0.55 8.42 8.20 2kw6A17 LYS 62 HA -0.22 0.13 0.23 -0.75 4.32 3.72 2kw6A17 LYS 62 HB2 -0.37 -0.01 0.10 -0.04 1.87 1.55 2kw6A17 LYS 62 HB3 -0.26 0.05 0.09 -0.04 1.79 1.62 2kw6A17 LYS 62 HG2 -0.11 -0.03 0.17 -0.04 1.46 1.44 2kw6A17 LYS 62 HG3 -0.14 0.05 0.07 -0.04 1.46 1.40 2kw6A17 LYS 62 HD2 -0.15 -0.00 0.05 -0.04 1.69 1.55 2kw6A17 LYS 62 HD3 -0.22 0.05 0.04 -0.04 1.68 1.51 2kw6A17 LYS 62 HE2 -0.05 0.01 0.02 -0.04 2.99 2.94 2kw6A17 LYS 62 HE3 -0.04 0.02 0.05 -0.04 2.99 2.97 2kw6A17 TYR 63 H 0.01 0.05 -0.31 -0.55 8.29 7.50 2kw6A17 TYR 63 HA -0.03 0.15 0.53 -0.75 4.56 4.45 2kw6A17 TYR 63 HB2 -0.02 -0.05 0.06 -0.04 3.06 3.01 2kw6A17 TYR 63 HB3 -0.02 0.07 -0.00 -0.04 2.98 2.99 2kw6A17 TYR 63 HD2 -0.02 -0.03 0.02 -0.04 7.15 7.09 2kw6A17 TYR 63 HE2 -0.01 0.04 0.00 -0.04 6.85 6.84 2kw6A17 ALA 64 H 0.08 0.09 -0.09 -0.55 8.40 7.93 2kw6A17 ALA 64 HA -0.01 0.07 0.49 -0.75 4.34 4.14 2kw6A17 ALA 64 HB3 -0.06 0.04 0.09 -0.04 1.41 1.44 2kw6A17 GLU 65 H -0.07 0.36 -0.38 -0.55 8.60 7.96 2kw6A17 GLU 65 HA -0.07 0.10 0.49 -0.75 4.29 4.05 2kw6A17 GLU 65 HB2 -0.24 0.06 -0.16 -0.04 2.09 1.72 2kw6A17 GLU 65 HB3 -0.17 0.05 -0.02 -0.04 1.99 1.81 2kw6A17 GLU 65 HG2 -0.28 0.02 -0.08 -0.04 2.34 1.96 2kw6A17 GLU 65 HG3 -0.07 -0.02 -0.13 -0.04 2.34 2.08 2kw6A17 LEU 66 H -0.06 0.28 -0.27 -0.55 8.37 7.77 2kw6A17 LEU 66 HA -0.03 0.02 0.35 -0.75 4.35 3.94 2kw6A17 LEU 66 HB2 -0.09 0.17 0.24 -0.04 1.64 1.93 2kw6A17 LEU 66 HB3 -0.01 0.10 0.26 -0.04 1.64 1.95 2kw6A17 LEU 66 HG 0.00 -0.01 -0.12 -0.04 1.64 1.46 2kw6A17 LEU 66 HD13 -0.02 -0.02 0.11 -0.04 0.93 0.96 2kw6A17 LEU 66 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.82 2kw6A17 LEU 67 H 0.01 0.48 -0.12 -0.55 8.37 8.19 2kw6A17 LEU 67 HA 0.02 0.03 0.45 -0.75 4.35 4.10 2kw6A17 LEU 67 HB2 0.03 0.06 0.13 -0.04 1.64 1.82 2kw6A17 LEU 67 HB3 0.02 0.09 0.10 -0.04 1.64 1.81 2kw6A17 LEU 67 HG 0.06 -0.02 -0.11 -0.04 1.64 1.52 2kw6A17 LEU 67 HD13 0.03 -0.01 0.03 -0.04 0.93 0.95 2kw6A17 LEU 67 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 2kw6A17 ALA 68 H -0.01 0.30 -0.39 -0.55 8.40 7.76 2kw6A17 ALA 68 HA 0.06 0.00 0.25 -0.75 4.34 3.90 2kw6A17 ALA 68 HB3 0.01 0.05 0.11 -0.04 1.41 1.53 2kw6A17 ILE 69 H 0.01 0.42 -0.31 -0.55 8.25 7.81 2kw6A17 ILE 69 HA 0.02 0.05 0.56 -0.75 4.18 4.05 2kw6A17 ILE 69 HB 0.01 0.13 0.19 -0.04 1.89 2.18 2kw6A17 ILE 69 HG12 0.04 -0.06 0.01 -0.04 1.49 1.45 2kw6A17 ILE 69 HG13 0.01 0.31 0.02 -0.04 1.21 1.51 2kw6A17 ILE 69 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.80 2kw6A17 ILE 69 HD13 0.05 -0.03 -0.11 -0.04 0.88 0.75 2kw6A17 ILE 70 H 0.01 0.51 -0.01 -0.55 8.25 8.22 2kw6A17 ILE 70 HA 0.01 0.02 0.26 -0.75 4.18 3.72 2kw6A17 ILE 70 HB 0.01 0.09 0.17 -0.04 1.89 2.12 2kw6A17 ILE 70 HG12 0.01 -0.05 0.05 -0.04 1.49 1.46 2kw6A17 ILE 70 HG13 0.01 0.22 0.18 -0.04 1.21 1.58 2kw6A17 ILE 70 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.84 2kw6A17 ILE 70 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 2kw6A17 GLU 71 H 0.02 0.53 -0.07 -0.55 8.60 8.53 2kw6A17 GLU 71 HA 0.02 0.05 0.50 -0.75 4.29 4.10 2kw6A17 GLU 71 HB2 0.03 -0.03 0.08 -0.04 2.09 2.13 2kw6A17 GLU 71 HB3 0.03 0.01 0.09 -0.04 1.99 2.08 2kw6A17 GLU 71 HG2 0.04 0.14 0.07 -0.04 2.34 2.55 2kw6A17 GLU 71 HG3 0.05 0.04 -0.14 -0.04 2.34 2.25 2kw6A17 GLU 72 H 0.02 0.30 -0.54 -0.55 8.60 7.84 2kw6A17 GLU 72 HA 0.01 0.05 0.56 -0.75 4.29 4.16 2kw6A17 GLU 72 HB2 0.02 0.26 0.22 -0.04 2.09 2.54 2kw6A17 GLU 72 HB3 0.01 0.13 0.19 -0.04 1.99 2.27 2kw6A17 GLU 72 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 2kw6A17 GLU 72 HG3 0.00 -0.08 -0.02 -0.04 2.34 2.20 2kw6A17 LEU 73 H 0.01 0.52 -0.03 -0.55 8.37 8.32 2kw6A17 LEU 73 HA -0.00 0.00 0.49 -0.75 4.35 4.08 2kw6A17 LEU 73 HB2 0.00 0.25 0.12 -0.04 1.64 1.97 2kw6A17 LEU 73 HB3 -0.00 -0.06 0.07 -0.04 1.64 1.61 2kw6A17 LEU 73 HG -0.00 0.33 0.01 -0.04 1.64 1.94 2kw6A17 LEU 73 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.73 2kw6A17 LEU 73 HD23 -0.02 -0.04 0.05 -0.04 0.89 0.84 2kw6A17 GLY 74 H 0.01 0.25 -0.56 -0.55 8.43 7.58 2kw6A17 GLY 74 HA2 -0.00 0.03 0.45 -0.51 4.01 3.98 2kw6A17 GLY 74 HA3 0.00 0.12 0.27 -0.51 4.01 3.89 2kw6A17 LYS 75 H 0.01 0.32 -0.30 -0.55 8.42 7.89 2kw6A17 LYS 75 HA 0.01 0.04 0.50 -0.75 4.32 4.12 2kw6A17 LYS 75 HB2 0.01 0.26 0.16 -0.04 1.87 2.25 2kw6A17 LYS 75 HB3 0.01 -0.07 0.07 -0.04 1.79 1.76 2kw6A17 LYS 75 HG2 0.01 0.14 0.17 -0.04 1.46 1.74 2kw6A17 LYS 75 HG3 0.01 -0.03 0.09 -0.04 1.46 1.49 2kw6A17 LYS 75 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 2kw6A17 LYS 75 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2kw6A17 LYS 75 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2kw6A17 LYS 75 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 2kw6A17 GLU 76 H 0.01 0.28 -0.44 -0.55 8.60 7.90 2kw6A17 GLU 76 HA 0.01 0.02 0.38 -0.75 4.29 3.95 2kw6A17 GLU 76 HB2 0.00 0.15 0.08 -0.04 2.09 2.28 2kw6A17 GLU 76 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 2kw6A17 GLU 76 HG2 -0.00 0.22 0.04 -0.04 2.34 2.55 2kw6A17 GLU 76 HG3 -0.01 -0.07 -0.12 -0.04 2.34 2.10 2kw6A17 ILE 77 H 0.01 0.29 -0.44 -0.55 8.25 7.56 2kw6A17 ILE 77 HA 0.02 0.02 0.27 -0.75 4.18 3.74 2kw6A17 ILE 77 HB -0.00 0.03 0.14 -0.04 1.89 2.01 2kw6A17 ILE 77 HG12 -0.00 -0.04 0.03 -0.04 1.49 1.43 2kw6A17 ILE 77 HG13 0.00 0.14 0.18 -0.04 1.21 1.49 2kw6A17 ILE 77 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.76 2kw6A17 ILE 77 HD13 -0.01 0.01 0.06 -0.04 0.88 0.89 2kw6A17 ARG 78 H 0.03 0.22 -0.06 -0.55 8.46 8.09 2kw6A17 ARG 78 HA 0.11 0.04 0.35 -0.75 4.34 4.09 2kw6A17 ARG 78 HB2 0.03 0.01 0.11 -0.04 1.90 2.01 2kw6A17 ARG 78 HB3 0.04 0.09 0.10 -0.04 1.80 1.99 2kw6A17 ARG 78 HG2 0.10 -0.02 0.00 -0.04 1.67 1.72 2kw6A17 ARG 78 HG3 0.05 0.01 0.00 -0.04 1.67 1.68 2kw6A17 ARG 78 HD2 0.03 0.02 -0.07 -0.04 3.22 3.16 2kw6A17 ARG 78 HD3 0.05 -0.01 -0.49 -0.04 3.22 2.73 2kw6A17 PRO 79 HA 0.03 0.11 0.41 -0.51 4.44 4.48 2kw6A17 PRO 79 HB2 0.01 -0.08 -0.01 -0.04 2.28 2.17 2kw6A17 PRO 79 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 2kw6A17 PRO 79 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 2kw6A17 PRO 79 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 2kw6A17 PRO 79 HD2 0.03 0.03 -0.41 -0.04 3.68 3.29 2kw6A17 PRO 79 HD3 0.03 0.13 0.08 -0.04 3.65 3.86 2kw6A17 THR 80 H 0.04 0.54 -0.15 -0.55 8.28 8.16 2kw6A17 THR 80 HA 0.02 0.01 0.53 -0.75 4.39 4.20 2kw6A17 THR 80 HB 0.05 0.17 0.16 -0.04 4.32 4.67 2kw6A17 THR 80 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.13 2kw6A17 TYR 81 H 0.15 0.61 -0.11 -0.55 8.29 8.39 2kw6A17 TYR 81 HA -0.00 0.01 0.40 -0.75 4.56 4.22 2kw6A17 TYR 81 HB2 -0.00 -0.02 0.11 -0.04 3.06 3.11 2kw6A17 TYR 81 HB3 -0.00 0.18 0.20 -0.04 2.98 3.33 2kw6A17 TYR 81 HD2 -0.00 0.01 0.02 -0.04 7.15 7.14 2kw6A17 TYR 81 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.78 2kw6A17 ALA 82 H 0.04 0.26 -0.35 -0.55 8.40 7.80 2kw6A17 ALA 82 HA -0.21 0.07 0.50 -0.75 4.34 3.95 2kw6A17 ALA 82 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.45 2kw6A17 GLY 83 H -0.05 0.33 -0.76 -0.55 8.43 7.41 2kw6A17 GLY 83 HA2 -0.03 0.04 0.28 -0.51 4.01 3.80 2kw6A17 GLY 83 HA3 -0.04 0.02 0.38 -0.51 4.01 3.85 2kw6A17 SER 84 H -0.01 0.47 0.03 -0.55 8.46 8.41 2kw6A17 SER 84 HA -0.01 0.15 0.87 -0.75 4.49 4.74 2kw6A17 SER 84 HB2 0.00 -0.09 -0.09 -0.04 3.95 3.73 2kw6A17 SER 84 HB3 -0.00 -0.13 0.04 -0.04 3.93 3.79 2kw6A17 LYS 85 H -0.00 0.28 0.10 -0.55 8.42 8.24 2kw6A17 LYS 85 HA -0.00 0.12 0.35 -0.75 4.32 4.03 2kw6A17 LYS 85 HB2 -0.00 0.09 0.09 -0.04 1.87 2.01 2kw6A17 LYS 85 HB3 -0.00 0.01 0.07 -0.04 1.79 1.82 2kw6A17 LYS 85 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.37 2kw6A17 LYS 85 HG3 -0.00 0.02 0.05 -0.04 1.46 1.48 2kw6A17 LYS 85 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 2kw6A17 LYS 85 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 2kw6A17 LYS 85 HE2 -0.00 0.03 -0.00 -0.04 2.99 2.97 2kw6A17 LYS 85 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2kw6A17 SER 86 H -0.00 0.09 -0.21 -0.55 8.46 7.80 2kw6A17 SER 86 HA -0.00 0.12 0.39 -0.75 4.49 4.24 2kw6A17 SER 86 HB2 -0.00 0.01 0.03 -0.04 3.95 3.94 2kw6A17 SER 86 HB3 -0.00 0.06 0.02 -0.04 3.93 3.97 2kw6A17 ALA 87 H 0.00 0.14 -0.29 -0.55 8.40 7.71 2kw6A17 ALA 87 HA 0.00 0.08 0.35 -0.75 4.34 4.01 2kw6A17 ALA 87 HB3 0.01 0.09 0.02 -0.04 1.41 1.49 2kw6A17 MET 88 H 0.00 0.37 -0.13 -0.55 8.47 8.17 2kw6A17 MET 88 HA 0.00 0.06 0.46 -0.75 4.52 4.29 2kw6A17 MET 88 HB2 0.01 -0.00 0.07 -0.04 2.15 2.18 2kw6A17 MET 88 HB3 0.01 0.06 0.11 -0.04 2.03 2.17 2kw6A17 MET 88 HG2 0.00 0.02 0.10 -0.04 2.63 2.72 2kw6A17 MET 88 HG3 -0.00 0.08 -0.08 -0.04 2.56 2.53 2kw6A17 MET 88 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.00 2kw6A17 GLU 89 H -0.00 0.31 -0.39 -0.55 8.60 7.97 2kw6A17 GLU 89 HA -0.01 0.07 0.63 -0.75 4.29 4.22 2kw6A17 GLU 89 HB2 -0.01 0.15 0.18 -0.04 2.09 2.37 2kw6A17 GLU 89 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.94 2kw6A17 GLU 89 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.29 2kw6A17 GLU 89 HG3 -0.00 0.21 0.10 -0.04 2.34 2.60 2kw6A17 ARG 90 H -0.01 0.46 -0.04 -0.55 8.46 8.32 2kw6A17 ARG 90 HA -0.04 0.04 0.53 -0.75 4.34 4.11 2kw6A17 ARG 90 HB2 -0.01 0.12 0.16 -0.04 1.90 2.13 2kw6A17 ARG 90 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.74 2kw6A17 ARG 90 HG2 -0.01 0.13 0.09 -0.04 1.67 1.84 2kw6A17 ARG 90 HG3 -0.01 -0.02 -0.00 -0.04 1.67 1.60 2kw6A17 ARG 90 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 2kw6A17 ARG 90 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.13 2kw6A17 LEU 91 H -0.01 0.46 -0.16 -0.55 8.37 8.10 2kw6A17 LEU 91 HA -0.02 0.04 0.43 -0.75 4.35 4.05 2kw6A17 LEU 91 HB2 -0.00 0.10 0.11 -0.04 1.64 1.80 2kw6A17 LEU 91 HB3 -0.00 0.04 0.22 -0.04 1.64 1.85 2kw6A17 LEU 91 HG -0.00 -0.02 -0.16 -0.04 1.64 1.41 2kw6A17 LEU 91 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2kw6A17 LEU 91 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 2kw6A17 LYS 92 H -0.02 0.51 -0.18 -0.55 8.42 8.18 2kw6A17 LYS 92 HA -0.01 0.02 0.36 -0.75 4.32 3.93 2kw6A17 LYS 92 HB2 -0.00 0.10 0.17 -0.04 1.87 2.10 2kw6A17 LYS 92 HB3 -0.01 0.05 0.16 -0.04 1.79 1.96 2kw6A17 LYS 92 HG2 -0.00 -0.03 -0.11 -0.04 1.46 1.29 2kw6A17 LYS 92 HG3 0.00 -0.04 0.06 -0.04 1.46 1.44 2kw6A17 LYS 92 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 2kw6A17 LYS 92 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 2kw6A17 LYS 92 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2kw6A17 LYS 92 HE3 0.01 -0.01 0.00 -0.04 2.99 2.94 2kw6A17 ARG 93 H -0.05 0.44 -0.27 -0.55 8.46 8.02 2kw6A17 ARG 93 HA -0.08 0.01 0.37 -0.75 4.34 3.89 2kw6A17 ARG 93 HB2 -0.08 0.18 0.19 -0.04 1.90 2.15 2kw6A17 ARG 93 HB3 -0.14 0.05 0.18 -0.04 1.80 1.84 2kw6A17 ARG 93 HG2 -0.13 -0.00 0.01 -0.04 1.67 1.50 2kw6A17 ARG 93 HG3 -0.53 -0.03 -0.10 -0.04 1.67 0.97 2kw6A17 ARG 93 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 2kw6A17 ARG 93 HD3 -0.06 -0.05 0.08 -0.04 3.22 3.15 2kw6A17 GLY 94 H -0.11 0.53 -0.17 -0.55 8.43 8.13 2kw6A17 GLY 94 HA2 -0.16 -0.00 0.40 -0.51 4.01 3.74 2kw6A17 GLY 94 HA3 -0.07 0.13 0.29 -0.51 4.01 3.85 2kw6A17 ILE 95 H -0.03 0.52 -0.19 -0.55 8.25 8.00 2kw6A17 ILE 95 HA 0.01 0.00 0.49 -0.75 4.18 3.93 2kw6A17 ILE 95 HB -0.00 0.09 0.19 -0.04 1.89 2.13 2kw6A17 ILE 95 HG12 0.00 -0.06 0.04 -0.04 1.49 1.42 2kw6A17 ILE 95 HG13 -0.01 0.17 0.09 -0.04 1.21 1.43 2kw6A17 ILE 95 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 2kw6A17 ILE 95 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 2kw6A17 ILE 96 H 0.02 0.65 -0.05 -0.55 8.25 8.32 2kw6A17 ILE 96 HA 0.04 0.01 0.43 -0.75 4.18 3.90 2kw6A17 ILE 96 HB 0.09 0.13 0.16 -0.04 1.89 2.23 2kw6A17 ILE 96 HG12 0.02 -0.06 0.04 -0.04 1.49 1.46 2kw6A17 ILE 96 HG13 0.02 0.24 0.14 -0.04 1.21 1.56 2kw6A17 ILE 96 HG23 0.06 -0.02 -0.05 -0.04 0.93 0.88 2kw6A17 ILE 96 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 2kw6A17 HIS 97 H 0.16 0.52 -0.15 -0.55 8.41 8.40 2kw6A17 HIS 97 HA -0.01 0.01 0.45 -0.75 4.63 4.32 2kw6A17 HIS 97 HB2 -0.00 0.09 0.21 -0.04 3.26 3.52 2kw6A17 HIS 97 HB3 -0.01 -0.06 0.00 -0.04 3.20 3.10 2kw6A17 HIS 97 HD2 0.00 -0.05 0.03 -0.04 6.97 6.91 2kw6A17 HIS 97 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2kw6A17 ALA 98 H 0.08 0.64 -0.14 -0.55 8.40 8.44 2kw6A17 ALA 98 HA 0.01 -0.02 0.45 -0.75 4.34 4.02 2kw6A17 ALA 98 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 2kw6A17 ARG 99 H 0.03 0.53 -0.21 -0.55 8.46 8.25 2kw6A17 ARG 99 HA 0.00 -0.01 0.42 -0.75 4.34 3.99 2kw6A17 ARG 99 HB2 0.01 0.13 0.16 -0.04 1.90 2.15 2kw6A17 ARG 99 HB3 0.01 0.17 0.17 -0.04 1.80 2.11 2kw6A17 ARG 99 HG2 0.00 -0.04 0.06 -0.04 1.67 1.65 2kw6A17 ARG 99 HG3 0.01 -0.00 0.02 -0.04 1.67 1.65 2kw6A17 ARG 99 HD2 0.00 0.04 -0.12 -0.04 3.22 3.10 2kw6A17 ARG 99 HD3 -0.00 -0.09 -0.04 -0.04 3.22 3.05 2kw6A17 GLY 100 H 0.01 0.44 -0.27 -0.55 8.43 8.06 2kw6A17 GLY 100 HA2 -0.02 0.01 0.40 -0.51 4.01 3.88 2kw6A17 GLY 100 HA3 -0.04 0.10 0.34 -0.51 4.01 3.91 2kw6A17 LEU 101 H -0.04 0.49 -0.08 -0.55 8.37 8.20 2kw6A17 LEU 101 HA -0.09 0.02 0.40 -0.75 4.35 3.92 2kw6A17 LEU 101 HB2 -0.06 0.13 0.20 -0.04 1.64 1.87 2kw6A17 LEU 101 HB3 -0.13 -0.05 0.05 -0.04 1.64 1.47 2kw6A17 LEU 101 HG -0.05 0.22 0.07 -0.04 1.64 1.84 2kw6A17 LEU 101 HD13 -0.08 0.02 -0.02 -0.04 0.93 0.82 2kw6A17 LEU 101 HD23 -0.12 -0.03 0.02 -0.04 0.89 0.73 2kw6A17 VAL 102 H -0.04 0.48 -0.18 -0.55 8.24 7.95 2kw6A17 VAL 102 HA -0.05 0.02 0.30 -0.75 4.13 3.65 2kw6A17 VAL 102 HB -0.01 0.10 0.11 -0.04 2.12 2.27 2kw6A17 VAL 102 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.90 2kw6A17 VAL 102 HG23 -0.02 0.06 0.07 -0.04 0.95 1.02 2kw6A17 ARG 103 H -0.02 0.47 -0.16 -0.55 8.46 8.19 2kw6A17 ARG 103 HA -0.01 0.05 0.47 -0.75 4.34 4.10 2kw6A17 ARG 103 HB2 -0.01 0.28 0.19 -0.04 1.90 2.32 2kw6A17 ARG 103 HB3 -0.02 0.03 0.10 -0.04 1.80 1.87 2kw6A17 ARG 103 HG2 -0.01 -0.06 0.06 -0.04 1.67 1.62 2kw6A17 ARG 103 HG3 -0.01 -0.00 0.05 -0.04 1.67 1.67 2kw6A17 ARG 103 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.15 2kw6A17 ARG 103 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 2kw6A17 GLU 104 H -0.03 0.46 -0.08 -0.55 8.60 8.40 2kw6A17 GLU 104 HA -0.02 0.06 0.61 -0.75 4.29 4.19 2kw6A17 GLU 104 HB2 -0.05 0.12 0.14 -0.04 2.09 2.26 2kw6A17 GLU 104 HB3 -0.04 -0.04 0.07 -0.04 1.99 1.95 2kw6A17 GLU 104 HG2 -0.03 0.18 0.13 -0.04 2.34 2.58 2kw6A17 GLU 104 HG3 -0.04 -0.02 0.05 -0.04 2.34 2.29 2kw6A17 CYS 105 H -0.05 0.38 -0.22 -0.55 8.50 8.06 2kw6A17 CYS 105 HA -0.03 0.02 0.50 -0.75 4.58 4.32 2kw6A17 CYS 105 HB2 -0.14 0.12 0.13 -0.04 2.97 3.03 2kw6A17 CYS 105 HB3 -0.04 0.10 0.14 -0.04 2.97 3.13 2kw6A17 LEU 106 H -0.01 0.39 -0.34 -0.55 8.37 7.86 2kw6A17 LEU 106 HA 0.01 0.02 0.59 -0.75 4.35 4.23 2kw6A17 LEU 106 HB2 -0.00 0.17 0.22 -0.04 1.64 1.99 2kw6A17 LEU 106 HB3 0.00 -0.04 -0.00 -0.04 1.64 1.56 2kw6A17 LEU 106 HG 0.01 0.10 0.06 -0.04 1.64 1.76 2kw6A17 LEU 106 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.87 2kw6A17 LEU 106 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2kw6A17 ALA 107 H -0.01 0.40 -0.10 -0.55 8.40 8.15 2kw6A17 ALA 107 HA 0.00 0.04 0.48 -0.75 4.34 4.10 2kw6A17 ALA 107 HB3 -0.01 0.04 0.16 -0.04 1.41 1.56 2kw6A17 GLU 108 H 0.00 0.35 -0.39 -0.55 8.60 8.01 2kw6A17 GLU 108 HA 0.01 0.10 0.58 -0.75 4.29 4.23 2kw6A17 GLU 108 HB2 0.01 0.03 0.08 -0.04 2.09 2.17 2kw6A17 GLU 108 HB3 0.02 0.08 0.15 -0.04 1.99 2.20 2kw6A17 GLU 108 HG2 0.04 0.01 -0.23 -0.04 2.34 2.12 2kw6A17 GLU 108 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 2kw6A17 THR 109 H 0.02 0.53 -0.01 -0.55 8.28 8.28 2kw6A17 THR 109 HA 0.03 0.03 0.38 -0.75 4.39 4.07 2kw6A17 THR 109 HB 0.02 0.04 0.19 -0.04 4.32 4.53 2kw6A17 THR 109 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 2kw6A17 GLU 110 H 0.01 0.43 -0.47 -0.55 8.60 8.02 2kw6A17 GLU 110 HA 0.01 -0.05 0.37 -0.75 4.29 3.86 2kw6A17 GLU 110 HB2 0.01 0.08 0.11 -0.04 2.09 2.24 2kw6A17 GLU 110 HB3 0.01 0.15 0.07 -0.04 1.99 2.18 2kw6A17 GLU 110 HG2 0.00 0.03 -0.13 -0.04 2.34 2.20 2kw6A17 GLU 110 HG3 0.00 -0.09 0.05 -0.04 2.34 2.26 2kw6A17 ARG 111 H 0.01 0.31 -0.34 -0.55 8.46 7.88 2kw6A17 ARG 111 HA 0.01 0.03 0.43 -0.75 4.34 4.06 2kw6A17 ARG 111 HB2 0.01 0.12 0.11 -0.04 1.90 2.10 2kw6A17 ARG 111 HB3 0.01 -0.06 0.11 -0.04 1.80 1.81 2kw6A17 ARG 111 HG2 0.01 0.27 0.28 -0.04 1.67 2.18 2kw6A17 ARG 111 HG3 0.01 -0.09 0.10 -0.04 1.67 1.65 2kw6A17 ARG 111 HD2 0.00 -0.05 0.05 -0.04 3.22 3.18 2kw6A17 ARG 111 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 2kw6A17 ASN 112 H 0.01 0.23 -0.47 -0.55 8.53 7.75 2kw6A17 ASN 112 HA 0.01 0.14 0.72 -0.75 4.76 4.87 2kw6A17 ASN 112 HB2 0.01 0.00 0.05 -0.04 2.88 2.91 2kw6A17 ASN 112 HB3 0.01 -0.05 0.15 -0.04 2.79 2.85 2kw6A17 ASN 112 HD21 0.02 0.32 -0.02 -0.04 7.03 7.30 2kw6A17 ASN 112 HD22 0.02 -0.07 -0.07 -0.04 7.74 7.58 2kw6A17 ALA 113 H 0.01 0.20 -0.32 -0.55 8.40 7.74 2kw6A17 ALA 113 HA 0.01 0.05 0.42 -0.75 4.34 4.06 2kw6A17 ALA 113 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 2kw6A17 ARG 114 H 0.00 0.12 0.14 -0.55 8.46 8.17 2kw6A17 ARG 114 HA 0.00 0.22 0.71 -0.75 4.34 4.52 2kw6A17 ARG 114 HB2 0.00 -0.04 0.08 -0.04 1.90 1.90 2kw6A17 ARG 114 HB3 0.00 0.01 0.17 -0.04 1.80 1.95 2kw6A17 ARG 114 HG2 0.00 -0.02 0.04 -0.04 1.67 1.64 2kw6A17 ARG 114 HG3 0.00 0.07 0.01 -0.04 1.67 1.71 2kw6A17 ARG 114 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 2kw6A17 ARG 114 HD3 0.00 -0.04 0.04 -0.04 3.22 3.18 2kw6A17 SER 115 H 0.00 -0.01 -0.39 -0.55 8.46 7.52 2kw6A17 SER 115 HA 0.00 0.22 0.54 -0.75 4.49 4.50 2kw6A17 SER 115 HB2 0.00 0.01 -0.15 -0.04 3.95 3.78 2kw6A17 SER 115 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90