============================================================================= 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 19.059 26.284 8.585 -99.200 -91.000 HIS 4 0.900 11.988 21.455 10.766 -99.200 -91.000 HIS 5 0.900 16.820 20.056 4.448 -99.200 -91.000 HIS 6 0.900 9.236 14.603 3.477 -99.200 -91.000 HIS 7 0.900 11.540 15.378 -3.427 -99.200 -91.000 HIS 8 0.900 9.357 20.335 -4.108 -99.200 -91.000 HIS 10 0.900 4.124 20.163 -5.060 -99.200 -91.000 TYR 13 0.840 0.767 8.347 -12.258 -99.200 -91.000 TYR 31 0.840 3.695 -10.063 14.529 -99.200 -91.000 HIS 47 0.900 -2.469 10.319 3.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kw6A13 MET 51 HA -0.04 -0.08 0.20 -0.75 4.52 3.85 2kw6A13 MET 51 HB2 -0.03 -0.00 0.04 -0.04 2.15 2.11 2kw6A13 MET 51 HB3 -0.05 -0.01 0.03 -0.04 2.03 1.96 2kw6A13 MET 51 HG2 -0.18 -0.02 -0.26 -0.04 2.63 2.12 2kw6A13 MET 51 HG3 -0.09 -0.01 -0.03 -0.04 2.56 2.38 2kw6A13 MET 51 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.05 2kw6A13 GLY 52 H -0.06 0.17 0.03 -0.55 8.43 8.02 2kw6A13 GLY 52 HA2 -0.11 0.03 0.38 -0.51 4.01 3.80 2kw6A13 GLY 52 HA3 -0.02 0.08 0.32 -0.51 4.01 3.88 2kw6A13 HIS 53 H -0.05 0.17 0.03 -0.55 8.41 8.02 2kw6A13 HIS 53 HA 0.09 0.12 0.56 -0.75 4.63 4.64 2kw6A13 HIS 53 HB2 0.12 -0.01 0.18 -0.04 3.26 3.52 2kw6A13 HIS 53 HB3 0.12 0.04 0.07 -0.04 3.20 3.39 2kw6A13 HIS 53 HD2 0.04 0.04 -0.03 -0.04 6.97 6.98 2kw6A13 HIS 53 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 2kw6A13 HIS 54 H 0.31 0.43 0.18 -0.55 8.41 8.79 2kw6A13 HIS 54 HA -0.12 0.05 0.57 -0.75 4.63 4.38 2kw6A13 HIS 54 HB2 -0.01 -0.01 -0.00 -0.04 3.26 3.19 2kw6A13 HIS 54 HB3 -0.01 0.03 0.04 -0.04 3.20 3.21 2kw6A13 HIS 54 HD2 0.03 0.23 0.24 -0.04 6.97 7.43 2kw6A13 HIS 54 HE1 0.03 -0.02 -0.00 -0.04 7.75 7.71 2kw6A13 HIS 55 H -0.27 0.22 0.16 -0.55 8.41 7.98 2kw6A13 HIS 55 HA -0.02 0.10 0.71 -0.75 4.63 4.66 2kw6A13 HIS 55 HB2 0.00 -0.01 -0.08 -0.04 3.26 3.14 2kw6A13 HIS 55 HB3 -0.02 0.08 -0.22 -0.04 3.20 2.99 2kw6A13 HIS 55 HD2 0.02 -0.05 -0.12 -0.04 6.97 6.77 2kw6A13 HIS 55 HE1 0.05 -0.02 0.03 -0.04 7.75 7.76 2kw6A13 HIS 56 H 0.18 0.21 0.11 -0.55 8.41 8.36 2kw6A13 HIS 56 HA 0.08 0.15 0.85 -0.75 4.63 4.96 2kw6A13 HIS 56 HB2 0.05 0.01 -0.06 -0.04 3.26 3.22 2kw6A13 HIS 56 HB3 0.05 -0.01 0.01 -0.04 3.20 3.21 2kw6A13 HIS 56 HD2 0.04 -0.03 -0.23 -0.04 6.97 6.71 2kw6A13 HIS 56 HE1 0.04 -0.00 -0.00 -0.04 7.75 7.74 2kw6A13 HIS 57 H -0.29 0.14 0.08 -0.55 8.41 7.80 2kw6A13 HIS 57 HA -0.19 0.02 0.46 -0.75 4.63 4.18 2kw6A13 HIS 57 HB2 -0.19 0.02 0.09 -0.04 3.26 3.14 2kw6A13 HIS 57 HB3 -0.31 -0.02 0.11 -0.04 3.20 2.94 2kw6A13 HIS 57 HD2 -0.22 -0.01 0.01 -0.04 6.97 6.70 2kw6A13 HIS 57 HE1 -0.13 -0.11 -0.01 -0.04 7.75 7.46 2kw6A13 HIS 58 H -0.52 0.11 0.19 -0.55 8.41 7.65 2kw6A13 HIS 58 HA -0.13 0.07 0.43 -0.75 4.63 4.24 2kw6A13 HIS 58 HB2 -0.56 0.01 -0.03 -0.04 3.26 2.63 2kw6A13 HIS 58 HB3 -0.20 0.07 0.11 -0.04 3.20 3.13 2kw6A13 HIS 58 HD2 -0.44 -0.11 -0.11 -0.04 6.97 6.26 2kw6A13 HIS 58 HE1 -0.11 0.03 0.02 -0.04 7.75 7.65 2kw6A13 SER 59 H -0.01 0.23 0.10 -0.55 8.46 8.24 2kw6A13 SER 59 HA -0.01 0.09 0.87 -0.75 4.49 4.68 2kw6A13 SER 59 HB2 0.11 0.10 -0.01 -0.04 3.95 4.11 2kw6A13 SER 59 HB3 0.10 0.03 0.17 -0.04 3.93 4.18 2kw6A13 HIS 60 H 0.02 0.22 -0.02 -0.55 8.41 8.09 2kw6A13 HIS 60 HA 0.04 0.23 0.71 -0.75 4.63 4.86 2kw6A13 HIS 60 HB2 0.06 0.01 0.01 -0.04 3.26 3.30 2kw6A13 HIS 60 HB3 0.03 0.03 0.11 -0.04 3.20 3.32 2kw6A13 HIS 60 HD2 0.02 0.12 -0.10 -0.04 6.97 6.97 2kw6A13 HIS 60 HE1 -0.21 0.02 -0.03 -0.04 7.75 7.49 2kw6A13 SER 61 H 0.12 0.03 -0.01 -0.55 8.46 8.06 2kw6A13 SER 61 HA 0.13 0.16 0.69 -0.75 4.49 4.72 2kw6A13 SER 61 HB2 0.11 -0.02 0.16 -0.04 3.95 4.16 2kw6A13 SER 61 HB3 0.12 -0.03 0.08 -0.04 3.93 4.07 2kw6A13 LYS 62 H 0.10 0.28 0.17 -0.55 8.42 8.42 2kw6A13 LYS 62 HA 0.00 0.13 0.29 -0.75 4.32 3.99 2kw6A13 LYS 62 HB2 -0.13 -0.01 0.15 -0.04 1.87 1.84 2kw6A13 LYS 62 HB3 -0.23 0.07 -0.01 -0.04 1.79 1.59 2kw6A13 LYS 62 HG2 -0.06 0.06 0.02 -0.04 1.46 1.44 2kw6A13 LYS 62 HG3 -0.04 0.01 0.00 -0.04 1.46 1.39 2kw6A13 LYS 62 HD2 0.04 -0.12 -0.22 -0.04 1.69 1.35 2kw6A13 LYS 62 HD3 0.03 0.02 0.08 -0.04 1.68 1.78 2kw6A13 LYS 62 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2kw6A13 LYS 62 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.89 2kw6A13 TYR 63 H 0.24 0.11 -0.04 -0.55 8.29 8.06 2kw6A13 TYR 63 HA 0.02 0.16 0.43 -0.75 4.56 4.42 2kw6A13 TYR 63 HB2 0.02 -0.03 0.06 -0.04 3.06 3.07 2kw6A13 TYR 63 HB3 0.02 0.08 0.02 -0.04 2.98 3.05 2kw6A13 TYR 63 HD2 0.02 -0.05 0.05 -0.04 7.15 7.13 2kw6A13 TYR 63 HE2 0.01 0.05 0.02 -0.04 6.85 6.89 2kw6A13 ALA 64 H 0.17 0.05 -0.19 -0.55 8.40 7.88 2kw6A13 ALA 64 HA 0.07 0.13 0.53 -0.75 4.34 4.32 2kw6A13 ALA 64 HB3 0.07 0.03 0.06 -0.04 1.41 1.54 2kw6A13 GLU 65 H 0.08 0.33 -0.30 -0.55 8.60 8.16 2kw6A13 GLU 65 HA 0.07 0.06 0.51 -0.75 4.29 4.18 2kw6A13 GLU 65 HB2 0.07 0.09 0.04 -0.04 2.09 2.25 2kw6A13 GLU 65 HB3 0.04 0.08 0.05 -0.04 1.99 2.12 2kw6A13 GLU 65 HG2 0.07 -0.04 -0.09 -0.04 2.34 2.24 2kw6A13 GLU 65 HG3 0.09 -0.02 0.03 -0.04 2.34 2.39 2kw6A13 LEU 66 H 0.04 0.29 -0.32 -0.55 8.37 7.83 2kw6A13 LEU 66 HA 0.02 0.03 0.45 -0.75 4.35 4.09 2kw6A13 LEU 66 HB2 -0.03 0.16 0.19 -0.04 1.64 1.92 2kw6A13 LEU 66 HB3 0.03 0.17 0.22 -0.04 1.64 2.02 2kw6A13 LEU 66 HG 0.02 -0.01 -0.08 -0.04 1.64 1.53 2kw6A13 LEU 66 HD13 -0.00 -0.01 0.11 -0.04 0.93 0.99 2kw6A13 LEU 66 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 2kw6A13 LEU 67 H 0.05 0.40 -0.23 -0.55 8.37 8.04 2kw6A13 LEU 67 HA 0.03 0.05 0.50 -0.75 4.35 4.17 2kw6A13 LEU 67 HB2 0.05 0.05 0.15 -0.04 1.64 1.85 2kw6A13 LEU 67 HB3 0.04 0.16 0.15 -0.04 1.64 1.94 2kw6A13 LEU 67 HG 0.02 -0.03 -0.09 -0.04 1.64 1.49 2kw6A13 LEU 67 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 2kw6A13 LEU 67 HD23 0.01 0.00 -0.01 -0.04 0.89 0.86 2kw6A13 ALA 68 H 0.04 0.37 -0.27 -0.55 8.40 7.99 2kw6A13 ALA 68 HA 0.03 0.02 0.24 -0.75 4.34 3.88 2kw6A13 ALA 68 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 2kw6A13 ILE 69 H 0.04 0.50 -0.24 -0.55 8.25 8.00 2kw6A13 ILE 69 HA 0.04 0.06 0.59 -0.75 4.18 4.11 2kw6A13 ILE 69 HB 0.04 0.07 0.17 -0.04 1.89 2.13 2kw6A13 ILE 69 HG12 0.07 -0.05 0.02 -0.04 1.49 1.49 2kw6A13 ILE 69 HG13 0.07 0.16 0.05 -0.04 1.21 1.45 2kw6A13 ILE 69 HG23 0.03 -0.01 -0.05 -0.04 0.93 0.86 2kw6A13 ILE 69 HD13 0.11 -0.03 -0.11 -0.04 0.88 0.82 2kw6A13 ILE 70 H 0.03 0.46 -0.07 -0.55 8.25 8.11 2kw6A13 ILE 70 HA 0.01 0.01 0.35 -0.75 4.18 3.79 2kw6A13 ILE 70 HB 0.02 0.11 0.20 -0.04 1.89 2.18 2kw6A13 ILE 70 HG12 0.02 -0.06 0.06 -0.04 1.49 1.47 2kw6A13 ILE 70 HG13 0.02 0.13 0.18 -0.04 1.21 1.49 2kw6A13 ILE 70 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.85 2kw6A13 ILE 70 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 2kw6A13 GLU 71 H 0.02 0.56 -0.12 -0.55 8.60 8.51 2kw6A13 GLU 71 HA 0.01 0.03 0.43 -0.75 4.29 4.00 2kw6A13 GLU 71 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 2kw6A13 GLU 71 HB3 0.01 0.02 0.09 -0.04 1.99 2.06 2kw6A13 GLU 71 HG2 0.02 0.10 0.06 -0.04 2.34 2.47 2kw6A13 GLU 71 HG3 0.01 0.03 -0.20 -0.04 2.34 2.15 2kw6A13 GLU 72 H 0.02 0.24 -0.60 -0.55 8.60 7.71 2kw6A13 GLU 72 HA 0.01 0.05 0.53 -0.75 4.29 4.13 2kw6A13 GLU 72 HB2 0.02 0.10 0.17 -0.04 2.09 2.34 2kw6A13 GLU 72 HB3 0.01 0.24 0.27 -0.04 1.99 2.47 2kw6A13 GLU 72 HG2 0.00 -0.04 -0.27 -0.04 2.34 1.99 2kw6A13 GLU 72 HG3 0.01 -0.04 -0.00 -0.04 2.34 2.27 2kw6A13 LEU 73 H 0.01 0.56 0.03 -0.55 8.37 8.42 2kw6A13 LEU 73 HA -0.00 -0.00 0.34 -0.75 4.35 3.92 2kw6A13 LEU 73 HB2 0.00 0.16 0.16 -0.04 1.64 1.92 2kw6A13 LEU 73 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.62 2kw6A13 LEU 73 HG 0.00 0.37 0.01 -0.04 1.64 1.98 2kw6A13 LEU 73 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 2kw6A13 LEU 73 HD23 -0.02 -0.03 0.07 -0.04 0.89 0.87 2kw6A13 GLY 74 H 0.00 0.40 -0.30 -0.55 8.43 7.99 2kw6A13 GLY 74 HA2 -0.00 0.03 0.42 -0.51 4.01 3.94 2kw6A13 GLY 74 HA3 -0.00 0.10 0.28 -0.51 4.01 3.87 2kw6A13 LYS 75 H 0.00 0.40 -0.34 -0.55 8.42 7.92 2kw6A13 LYS 75 HA 0.00 0.07 0.63 -0.75 4.32 4.27 2kw6A13 LYS 75 HB2 0.01 0.14 0.12 -0.04 1.87 2.10 2kw6A13 LYS 75 HB3 0.01 -0.07 0.14 -0.04 1.79 1.83 2kw6A13 LYS 75 HG2 0.00 0.32 0.18 -0.04 1.46 1.93 2kw6A13 LYS 75 HG3 0.01 -0.05 0.08 -0.04 1.46 1.46 2kw6A13 LYS 75 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 2kw6A13 LYS 75 HD3 0.00 -0.05 -0.14 -0.04 1.68 1.46 2kw6A13 LYS 75 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 2kw6A13 LYS 75 HE3 0.00 0.05 0.03 -0.04 2.99 3.03 2kw6A13 GLU 76 H 0.00 0.32 -0.30 -0.55 8.60 8.08 2kw6A13 GLU 76 HA 0.01 0.07 0.62 -0.75 4.29 4.24 2kw6A13 GLU 76 HB2 -0.00 0.13 0.10 -0.04 2.09 2.28 2kw6A13 GLU 76 HB3 -0.00 -0.00 0.11 -0.04 1.99 2.06 2kw6A13 GLU 76 HG2 -0.00 0.30 -0.17 -0.04 2.34 2.43 2kw6A13 GLU 76 HG3 -0.01 -0.05 -0.18 -0.04 2.34 2.06 2kw6A13 ILE 77 H 0.01 0.25 -0.32 -0.55 8.25 7.64 2kw6A13 ILE 77 HA 0.02 0.01 0.34 -0.75 4.18 3.80 2kw6A13 ILE 77 HB -0.00 0.14 0.12 -0.04 1.89 2.10 2kw6A13 ILE 77 HG12 0.00 -0.06 0.02 -0.04 1.49 1.42 2kw6A13 ILE 77 HG13 0.00 0.25 0.18 -0.04 1.21 1.60 2kw6A13 ILE 77 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2kw6A13 ILE 77 HD13 -0.01 0.00 0.04 -0.04 0.88 0.86 2kw6A13 ARG 78 H 0.02 0.21 -0.18 -0.55 8.46 7.95 2kw6A13 ARG 78 HA 0.05 0.04 0.30 -0.75 4.34 3.97 2kw6A13 ARG 78 HB2 0.02 0.10 0.07 -0.04 1.90 2.05 2kw6A13 ARG 78 HB3 0.03 -0.01 0.02 -0.04 1.80 1.81 2kw6A13 ARG 78 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.65 2kw6A13 ARG 78 HG3 0.00 0.05 0.10 -0.04 1.67 1.78 2kw6A13 ARG 78 HD2 -0.00 0.00 0.04 -0.04 3.22 3.21 2kw6A13 ARG 78 HD3 0.01 0.04 0.05 -0.04 3.22 3.28 2kw6A13 PRO 79 HA 0.03 0.12 0.56 -0.51 4.44 4.64 2kw6A13 PRO 79 HB2 0.01 -0.09 -0.02 -0.04 2.28 2.14 2kw6A13 PRO 79 HB3 0.01 0.05 0.07 -0.04 2.02 2.12 2kw6A13 PRO 79 HG2 0.02 0.15 0.06 -0.04 2.03 2.21 2kw6A13 PRO 79 HG3 0.01 0.06 0.06 -0.04 2.03 2.13 2kw6A13 PRO 79 HD2 0.02 -0.01 -0.39 -0.04 3.68 3.26 2kw6A13 PRO 79 HD3 0.02 0.14 0.03 -0.04 3.65 3.80 2kw6A13 THR 80 H 0.04 0.44 -0.22 -0.55 8.28 7.99 2kw6A13 THR 80 HA 0.02 0.04 0.43 -0.75 4.39 4.13 2kw6A13 THR 80 HB 0.05 0.12 0.21 -0.04 4.32 4.66 2kw6A13 THR 80 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.11 2kw6A13 TYR 81 H 0.15 0.72 -0.02 -0.55 8.29 8.60 2kw6A13 TYR 81 HA -0.00 0.03 0.44 -0.75 4.56 4.27 2kw6A13 TYR 81 HB2 -0.00 -0.03 0.09 -0.04 3.06 3.08 2kw6A13 TYR 81 HB3 -0.00 0.13 0.09 -0.04 2.98 3.16 2kw6A13 TYR 81 HD2 -0.00 0.02 -0.02 -0.04 7.15 7.11 2kw6A13 TYR 81 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 2kw6A13 ALA 82 H 0.07 0.19 -0.54 -0.55 8.40 7.56 2kw6A13 ALA 82 HA -0.12 0.08 0.51 -0.75 4.34 4.05 2kw6A13 ALA 82 HB3 0.02 -0.01 0.16 -0.04 1.41 1.54 2kw6A13 GLY 83 H -0.04 0.33 -0.63 -0.55 8.43 7.55 2kw6A13 GLY 83 HA2 -0.04 0.04 0.22 -0.51 4.01 3.72 2kw6A13 GLY 83 HA3 -0.04 0.05 0.37 -0.51 4.01 3.88 2kw6A13 SER 84 H -0.00 0.47 -0.02 -0.55 8.46 8.36 2kw6A13 SER 84 HA -0.01 0.11 0.73 -0.75 4.49 4.57 2kw6A13 SER 84 HB2 0.00 0.16 -0.04 -0.04 3.95 4.03 2kw6A13 SER 84 HB3 0.01 -0.05 -0.25 -0.04 3.93 3.59 2kw6A13 LYS 85 H -0.01 0.33 0.18 -0.55 8.42 8.37 2kw6A13 LYS 85 HA -0.00 0.12 0.51 -0.75 4.32 4.20 2kw6A13 LYS 85 HB2 -0.01 0.10 0.10 -0.04 1.87 2.03 2kw6A13 LYS 85 HB3 -0.01 0.01 0.12 -0.04 1.79 1.87 2kw6A13 LYS 85 HG2 -0.01 -0.02 -0.09 -0.04 1.46 1.31 2kw6A13 LYS 85 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.48 2kw6A13 LYS 85 HD2 -0.01 0.03 0.02 -0.04 1.69 1.70 2kw6A13 LYS 85 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 2kw6A13 LYS 85 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2kw6A13 LYS 85 HE3 -0.00 0.03 -0.00 -0.04 2.99 2.97 2kw6A13 SER 86 H -0.01 0.10 -0.15 -0.55 8.46 7.86 2kw6A13 SER 86 HA -0.01 0.13 0.33 -0.75 4.49 4.18 2kw6A13 SER 86 HB2 -0.01 0.07 0.00 -0.04 3.95 3.97 2kw6A13 SER 86 HB3 -0.01 0.05 0.07 -0.04 3.93 4.00 2kw6A13 ALA 87 H -0.00 0.08 -0.28 -0.55 8.40 7.65 2kw6A13 ALA 87 HA -0.01 0.11 0.45 -0.75 4.34 4.13 2kw6A13 ALA 87 HB3 0.01 0.07 0.05 -0.04 1.41 1.50 2kw6A13 MET 88 H -0.00 0.37 -0.18 -0.55 8.47 8.11 2kw6A13 MET 88 HA 0.00 0.07 0.51 -0.75 4.52 4.35 2kw6A13 MET 88 HB2 0.00 -0.01 0.05 -0.04 2.15 2.14 2kw6A13 MET 88 HB3 0.01 0.07 0.11 -0.04 2.03 2.18 2kw6A13 MET 88 HG2 -0.00 0.06 0.20 -0.04 2.63 2.85 2kw6A13 MET 88 HG3 -0.00 0.05 -0.03 -0.04 2.56 2.53 2kw6A13 MET 88 HE3 0.00 -0.01 -0.07 -0.04 2.10 1.98 2kw6A13 GLU 89 H -0.01 0.43 -0.21 -0.55 8.60 8.27 2kw6A13 GLU 89 HA -0.02 0.06 0.58 -0.75 4.29 4.17 2kw6A13 GLU 89 HB2 -0.01 0.13 0.13 -0.04 2.09 2.29 2kw6A13 GLU 89 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 2kw6A13 GLU 89 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 2kw6A13 GLU 89 HG3 -0.01 0.17 0.11 -0.04 2.34 2.58 2kw6A13 ARG 90 H -0.02 0.29 -0.33 -0.55 8.46 7.84 2kw6A13 ARG 90 HA -0.07 0.06 0.61 -0.75 4.34 4.20 2kw6A13 ARG 90 HB2 -0.02 0.13 0.15 -0.04 1.90 2.11 2kw6A13 ARG 90 HB3 -0.04 -0.03 0.03 -0.04 1.80 1.72 2kw6A13 ARG 90 HG2 -0.04 -0.04 0.01 -0.04 1.67 1.57 2kw6A13 ARG 90 HG3 -0.02 0.17 0.07 -0.04 1.67 1.85 2kw6A13 ARG 90 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2kw6A13 ARG 90 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.14 2kw6A13 LEU 91 H -0.02 0.41 -0.11 -0.55 8.37 8.11 2kw6A13 LEU 91 HA -0.02 0.03 0.50 -0.75 4.35 4.11 2kw6A13 LEU 91 HB2 -0.00 0.08 0.10 -0.04 1.64 1.77 2kw6A13 LEU 91 HB3 -0.01 0.06 0.25 -0.04 1.64 1.90 2kw6A13 LEU 91 HG -0.00 -0.02 -0.18 -0.04 1.64 1.40 2kw6A13 LEU 91 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 2kw6A13 LEU 91 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 2kw6A13 LYS 92 H -0.02 0.57 -0.17 -0.55 8.42 8.25 2kw6A13 LYS 92 HA -0.01 0.03 0.38 -0.75 4.32 3.96 2kw6A13 LYS 92 HB2 -0.01 0.08 0.13 -0.04 1.87 2.03 2kw6A13 LYS 92 HB3 -0.02 0.06 0.11 -0.04 1.79 1.90 2kw6A13 LYS 92 HG2 -0.00 -0.02 -0.10 -0.04 1.46 1.30 2kw6A13 LYS 92 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 2kw6A13 LYS 92 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 2kw6A13 LYS 92 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 2kw6A13 LYS 92 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 2kw6A13 LYS 92 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 2kw6A13 ARG 93 H -0.06 0.37 -0.32 -0.55 8.46 7.90 2kw6A13 ARG 93 HA -0.10 0.03 0.42 -0.75 4.34 3.93 2kw6A13 ARG 93 HB2 -0.11 0.29 0.25 -0.04 1.90 2.30 2kw6A13 ARG 93 HB3 -0.19 0.02 0.21 -0.04 1.80 1.80 2kw6A13 ARG 93 HG2 -0.21 -0.00 0.01 -0.04 1.67 1.42 2kw6A13 ARG 93 HG3 -0.85 -0.05 -0.09 -0.04 1.67 0.63 2kw6A13 ARG 93 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 2kw6A13 ARG 93 HD3 -0.04 -0.03 0.07 -0.04 3.22 3.17 2kw6A13 GLY 94 H -0.13 0.58 -0.18 -0.55 8.43 8.15 2kw6A13 GLY 94 HA2 -0.14 -0.02 0.32 -0.51 4.01 3.67 2kw6A13 GLY 94 HA3 -0.07 0.14 0.28 -0.51 4.01 3.85 2kw6A13 ILE 95 H -0.03 0.44 -0.28 -0.55 8.25 7.82 2kw6A13 ILE 95 HA 0.01 0.02 0.58 -0.75 4.18 4.03 2kw6A13 ILE 95 HB -0.00 0.10 0.19 -0.04 1.89 2.13 2kw6A13 ILE 95 HG12 0.00 -0.07 0.04 -0.04 1.49 1.43 2kw6A13 ILE 95 HG13 -0.00 0.16 0.09 -0.04 1.21 1.42 2kw6A13 ILE 95 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2kw6A13 ILE 95 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.74 2kw6A13 ILE 96 H 0.01 0.59 -0.06 -0.55 8.25 8.24 2kw6A13 ILE 96 HA 0.04 0.02 0.48 -0.75 4.18 3.97 2kw6A13 ILE 96 HB 0.06 0.19 0.20 -0.04 1.89 2.31 2kw6A13 ILE 96 HG12 0.03 -0.01 0.03 -0.04 1.49 1.49 2kw6A13 ILE 96 HG13 0.03 -0.04 0.04 -0.04 1.21 1.20 2kw6A13 ILE 96 HG23 0.09 -0.02 -0.08 -0.04 0.93 0.88 2kw6A13 ILE 96 HD13 0.01 0.03 0.02 -0.04 0.88 0.90 2kw6A13 HIS 97 H 0.15 0.51 -0.11 -0.55 8.41 8.42 2kw6A13 HIS 97 HA -0.00 0.03 0.40 -0.75 4.63 4.30 2kw6A13 HIS 97 HB2 0.01 0.02 0.17 -0.04 3.26 3.42 2kw6A13 HIS 97 HB3 0.01 -0.04 -0.03 -0.04 3.20 3.10 2kw6A13 HIS 97 HD2 0.00 -0.02 -0.00 -0.04 6.97 6.90 2kw6A13 HIS 97 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2kw6A13 ALA 98 H 0.09 0.67 -0.11 -0.55 8.40 8.51 2kw6A13 ALA 98 HA 0.03 -0.02 0.42 -0.75 4.34 4.03 2kw6A13 ALA 98 HB3 0.03 0.03 0.15 -0.04 1.41 1.58 2kw6A13 ARG 99 H 0.03 0.49 -0.25 -0.55 8.46 8.18 2kw6A13 ARG 99 HA 0.00 -0.01 0.45 -0.75 4.34 4.03 2kw6A13 ARG 99 HB2 0.02 0.08 0.15 -0.04 1.90 2.10 2kw6A13 ARG 99 HB3 0.02 0.20 0.20 -0.04 1.80 2.19 2kw6A13 ARG 99 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.50 2kw6A13 ARG 99 HG3 0.01 -0.05 0.06 -0.04 1.67 1.64 2kw6A13 ARG 99 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 2kw6A13 ARG 99 HD3 0.01 0.02 0.02 -0.04 3.22 3.22 2kw6A13 GLY 100 H 0.02 0.45 -0.29 -0.55 8.43 8.06 2kw6A13 GLY 100 HA2 -0.02 0.00 0.41 -0.51 4.01 3.90 2kw6A13 GLY 100 HA3 -0.02 0.10 0.33 -0.51 4.01 3.92 2kw6A13 LEU 101 H -0.02 0.44 -0.19 -0.55 8.37 8.06 2kw6A13 LEU 101 HA -0.07 0.01 0.43 -0.75 4.35 3.97 2kw6A13 LEU 101 HB2 -0.04 0.15 0.16 -0.04 1.64 1.86 2kw6A13 LEU 101 HB3 -0.10 -0.06 0.03 -0.04 1.64 1.47 2kw6A13 LEU 101 HG -0.01 0.31 0.05 -0.04 1.64 1.95 2kw6A13 LEU 101 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 2kw6A13 LEU 101 HD23 -0.03 -0.04 -0.04 -0.04 0.89 0.74 2kw6A13 VAL 102 H -0.04 0.53 -0.12 -0.55 8.24 8.07 2kw6A13 VAL 102 HA -0.07 0.00 0.45 -0.75 4.13 3.75 2kw6A13 VAL 102 HB -0.01 0.15 0.21 -0.04 2.12 2.42 2kw6A13 VAL 102 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.85 2kw6A13 VAL 102 HG23 -0.01 0.08 0.05 -0.04 0.95 1.03 2kw6A13 ARG 103 H -0.03 0.60 -0.11 -0.55 8.46 8.38 2kw6A13 ARG 103 HA -0.01 0.01 0.31 -0.75 4.34 3.89 2kw6A13 ARG 103 HB2 -0.02 0.14 0.17 -0.04 1.90 2.15 2kw6A13 ARG 103 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 2kw6A13 ARG 103 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.61 2kw6A13 ARG 103 HG3 -0.01 0.31 0.11 -0.04 1.67 2.04 2kw6A13 ARG 103 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.12 2kw6A13 ARG 103 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.15 2kw6A13 GLU 104 H -0.04 0.43 -0.23 -0.55 8.60 8.21 2kw6A13 GLU 104 HA -0.02 0.06 0.57 -0.75 4.29 4.14 2kw6A13 GLU 104 HB2 -0.03 -0.04 0.11 -0.04 2.09 2.09 2kw6A13 GLU 104 HB3 -0.03 0.05 0.11 -0.04 1.99 2.07 2kw6A13 GLU 104 HG2 -0.07 0.16 0.19 -0.04 2.34 2.57 2kw6A13 GLU 104 HG3 -0.08 -0.06 -0.11 -0.04 2.34 2.05 2kw6A13 CYS 105 H -0.09 0.42 -0.24 -0.55 8.50 8.05 2kw6A13 CYS 105 HA -0.05 0.03 0.69 -0.75 4.58 4.50 2kw6A13 CYS 105 HB2 -0.13 0.16 0.21 -0.04 2.97 3.17 2kw6A13 CYS 105 HB3 -0.10 -0.07 0.07 -0.04 2.97 2.83 2kw6A13 LEU 106 H -0.02 0.52 -0.07 -0.55 8.37 8.26 2kw6A13 LEU 106 HA 0.02 0.06 0.49 -0.75 4.35 4.16 2kw6A13 LEU 106 HB2 -0.00 0.11 0.10 -0.04 1.64 1.81 2kw6A13 LEU 106 HB3 0.01 -0.02 0.00 -0.04 1.64 1.59 2kw6A13 LEU 106 HG -0.01 0.25 -0.11 -0.04 1.64 1.73 2kw6A13 LEU 106 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 2kw6A13 LEU 106 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 2kw6A13 ALA 107 H -0.00 0.54 -0.02 -0.55 8.40 8.37 2kw6A13 ALA 107 HA 0.01 0.06 0.46 -0.75 4.34 4.11 2kw6A13 ALA 107 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 2kw6A13 GLU 108 H 0.01 0.26 -0.51 -0.55 8.60 7.82 2kw6A13 GLU 108 HA 0.02 0.06 0.45 -0.75 4.29 4.07 2kw6A13 GLU 108 HB2 0.03 0.20 0.22 -0.04 2.09 2.49 2kw6A13 GLU 108 HB3 0.07 0.07 0.19 -0.04 1.99 2.28 2kw6A13 GLU 108 HG2 0.07 -0.01 -0.08 -0.04 2.34 2.28 2kw6A13 GLU 108 HG3 0.05 -0.01 0.07 -0.04 2.34 2.40 2kw6A13 THR 109 H 0.04 0.49 -0.17 -0.55 8.28 8.09 2kw6A13 THR 109 HA 0.04 0.01 0.40 -0.75 4.39 4.08 2kw6A13 THR 109 HB 0.04 0.09 0.09 -0.04 4.32 4.50 2kw6A13 THR 109 HG23 0.03 -0.02 -0.09 -0.04 1.22 1.10 2kw6A13 GLU 110 H 0.02 0.24 -0.58 -0.55 8.60 7.73 2kw6A13 GLU 110 HA 0.01 0.05 0.38 -0.75 4.29 3.98 2kw6A13 GLU 110 HB2 0.01 0.06 0.09 -0.04 2.09 2.21 2kw6A13 GLU 110 HB3 0.01 0.14 0.14 -0.04 1.99 2.24 2kw6A13 GLU 110 HG2 0.01 0.02 -0.06 -0.04 2.34 2.27 2kw6A13 GLU 110 HG3 0.01 -0.05 0.07 -0.04 2.34 2.33 2kw6A13 ARG 111 H 0.02 0.26 -0.26 -0.55 8.46 7.92 2kw6A13 ARG 111 HA 0.01 0.09 0.65 -0.75 4.34 4.33 2kw6A13 ARG 111 HB2 0.01 0.07 0.14 -0.04 1.90 2.09 2kw6A13 ARG 111 HB3 0.01 -0.07 0.09 -0.04 1.80 1.79 2kw6A13 ARG 111 HG2 0.01 0.34 0.13 -0.04 1.67 2.10 2kw6A13 ARG 111 HG3 0.01 -0.09 0.03 -0.04 1.67 1.58 2kw6A13 ARG 111 HD2 0.01 0.05 -0.11 -0.04 3.22 3.12 2kw6A13 ARG 111 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 2kw6A13 ASN 112 H 0.02 0.27 -0.13 -0.55 8.53 8.15 2kw6A13 ASN 112 HA 0.01 0.07 0.56 -0.75 4.76 4.64 2kw6A13 ASN 112 HB2 0.03 0.01 0.08 -0.04 2.88 2.95 2kw6A13 ASN 112 HB3 0.02 -0.08 0.07 -0.04 2.79 2.76 2kw6A13 ASN 112 HD21 0.04 -0.06 -0.13 -0.04 7.03 6.85 2kw6A13 ASN 112 HD22 0.03 -0.08 -0.01 -0.04 7.74 7.64 2kw6A13 ALA 113 H 0.01 0.32 -0.26 -0.55 8.40 7.93 2kw6A13 ALA 113 HA 0.01 0.03 0.58 -0.75 4.34 4.21 2kw6A13 ALA 113 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 2kw6A13 ARG 114 H 0.01 0.17 0.18 -0.55 8.46 8.27 2kw6A13 ARG 114 HA 0.01 0.16 0.34 -0.75 4.34 4.09 2kw6A13 ARG 114 HB2 0.01 -0.11 0.17 -0.04 1.90 1.92 2kw6A13 ARG 114 HB3 0.01 0.19 0.09 -0.04 1.80 2.04 2kw6A13 ARG 114 HG2 0.01 0.03 -0.15 -0.04 1.67 1.51 2kw6A13 ARG 114 HG3 0.01 -0.06 -0.15 -0.04 1.67 1.43 2kw6A13 ARG 114 HD2 0.00 0.04 -0.02 -0.04 3.22 3.20 2kw6A13 ARG 114 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.13 2kw6A13 SER 115 H 0.01 0.21 0.04 -0.55 8.46 8.17 2kw6A13 SER 115 HA 0.01 0.23 0.67 -0.75 4.49 4.64 2kw6A13 SER 115 HB2 0.01 0.01 0.08 -0.04 3.95 4.00 2kw6A13 SER 115 HB3 0.01 0.02 0.06 -0.04 3.93 3.98