============================================================================= 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 26.894 2.239 -0.217 -99.200 -91.000 HIS 4 0.900 19.233 5.966 -1.811 -99.200 -91.000 HIS 5 0.900 23.591 7.924 -8.273 -99.200 -91.000 HIS 6 0.900 20.246 12.443 -1.286 -99.200 -91.000 HIS 7 0.900 15.411 9.281 -10.289 -99.200 -91.000 HIS 8 0.900 12.085 15.535 -5.182 -99.200 -91.000 HIS 10 0.900 9.983 15.036 -12.499 -99.200 -91.000 TYR 13 0.840 1.305 7.179 -12.515 -99.200 -91.000 TYR 31 0.840 3.536 -9.851 13.944 -99.200 -91.000 HIS 47 0.900 -3.215 10.395 3.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kw6A9 MET 51 HA -0.02 -0.05 0.15 -0.75 4.52 3.85 2kw6A9 MET 51 HB2 0.03 -0.01 -0.02 -0.04 2.15 2.10 2kw6A9 MET 51 HB3 0.03 -0.04 0.11 -0.04 2.03 2.08 2kw6A9 MET 51 HG2 -0.03 -0.01 0.04 -0.04 2.63 2.59 2kw6A9 MET 51 HG3 -0.00 0.00 0.04 -0.04 2.56 2.56 2kw6A9 MET 51 HE3 0.07 0.00 0.02 -0.04 2.10 2.15 2kw6A9 GLY 52 H 0.06 0.19 0.12 -0.55 8.43 8.26 2kw6A9 GLY 52 HA2 0.13 0.13 0.53 -0.51 4.01 4.29 2kw6A9 GLY 52 HA3 0.09 0.03 0.25 -0.51 4.01 3.87 2kw6A9 HIS 53 H 0.28 0.15 0.09 -0.55 8.41 8.39 2kw6A9 HIS 53 HA -0.04 0.08 0.49 -0.75 4.63 4.40 2kw6A9 HIS 53 HB2 -0.04 -0.01 0.20 -0.04 3.26 3.37 2kw6A9 HIS 53 HB3 -0.08 0.02 0.05 -0.04 3.20 3.15 2kw6A9 HIS 53 HD2 -0.00 -0.05 0.05 -0.04 6.97 6.92 2kw6A9 HIS 53 HE1 -0.02 0.00 -0.00 -0.04 7.75 7.69 2kw6A9 HIS 54 H -0.16 0.27 0.31 -0.55 8.41 8.29 2kw6A9 HIS 54 HA -0.19 0.11 0.83 -0.75 4.63 4.63 2kw6A9 HIS 54 HB2 -0.02 0.01 0.09 -0.04 3.26 3.29 2kw6A9 HIS 54 HB3 -0.03 -0.01 -0.14 -0.04 3.20 2.97 2kw6A9 HIS 54 HD2 0.07 0.20 -0.11 -0.04 6.97 7.09 2kw6A9 HIS 54 HE1 0.01 -0.01 0.03 -0.04 7.75 7.73 2kw6A9 HIS 55 H -0.20 0.11 0.14 -0.55 8.41 7.92 2kw6A9 HIS 55 HA -0.17 0.13 0.65 -0.75 4.63 4.49 2kw6A9 HIS 55 HB2 0.09 -0.02 -0.03 -0.04 3.26 3.26 2kw6A9 HIS 55 HB3 0.03 0.02 0.01 -0.04 3.20 3.22 2kw6A9 HIS 55 HD2 -0.02 0.02 -0.03 -0.04 6.97 6.90 2kw6A9 HIS 55 HE1 0.02 0.02 0.00 -0.04 7.75 7.75 2kw6A9 HIS 56 H 0.00 0.16 0.06 -0.55 8.41 8.08 2kw6A9 HIS 56 HA 0.18 0.15 0.53 -0.75 4.63 4.73 2kw6A9 HIS 56 HB2 0.07 -0.01 0.19 -0.04 3.26 3.47 2kw6A9 HIS 56 HB3 0.09 0.01 0.10 -0.04 3.20 3.36 2kw6A9 HIS 56 HD2 0.09 0.04 -0.05 -0.04 6.97 7.00 2kw6A9 HIS 56 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 2kw6A9 HIS 57 H 0.35 0.55 -0.03 -0.55 8.41 8.73 2kw6A9 HIS 57 HA 0.14 0.09 0.56 -0.75 4.63 4.66 2kw6A9 HIS 57 HB2 0.14 -0.00 0.00 -0.04 3.26 3.37 2kw6A9 HIS 57 HB3 0.12 0.02 0.17 -0.04 3.20 3.47 2kw6A9 HIS 57 HD2 0.07 0.01 -0.04 -0.04 6.97 6.95 2kw6A9 HIS 57 HE1 -0.01 -0.04 -0.06 -0.04 7.75 7.60 2kw6A9 HIS 58 H 0.10 0.33 0.04 -0.55 8.41 8.34 2kw6A9 HIS 58 HA 0.04 0.09 0.47 -0.75 4.63 4.47 2kw6A9 HIS 58 HB2 0.02 0.04 0.05 -0.04 3.26 3.33 2kw6A9 HIS 58 HB3 -0.00 -0.01 0.16 -0.04 3.20 3.31 2kw6A9 HIS 58 HD2 0.04 -0.04 -0.07 -0.04 6.97 6.85 2kw6A9 HIS 58 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 2kw6A9 SER 59 H -0.03 0.43 0.18 -0.55 8.46 8.50 2kw6A9 SER 59 HA -0.16 0.02 0.44 -0.75 4.49 4.04 2kw6A9 SER 59 HB2 -0.00 -0.00 0.14 -0.04 3.95 4.04 2kw6A9 SER 59 HB3 0.01 -0.06 -0.01 -0.04 3.93 3.83 2kw6A9 HIS 60 H -0.44 0.18 0.12 -0.55 8.41 7.72 2kw6A9 HIS 60 HA -0.08 0.15 0.81 -0.75 4.63 4.75 2kw6A9 HIS 60 HB2 0.01 -0.01 0.06 -0.04 3.26 3.27 2kw6A9 HIS 60 HB3 0.05 0.09 -0.01 -0.04 3.20 3.29 2kw6A9 HIS 60 HD2 -0.00 0.18 0.10 -0.04 6.97 7.20 2kw6A9 HIS 60 HE1 0.02 0.00 0.06 -0.04 7.75 7.78 2kw6A9 SER 61 H -0.02 0.40 0.14 -0.55 8.46 8.42 2kw6A9 SER 61 HA -0.03 0.16 0.26 -0.75 4.49 4.12 2kw6A9 SER 61 HB2 -0.10 -0.10 0.21 -0.04 3.95 3.92 2kw6A9 SER 61 HB3 -0.03 0.34 0.27 -0.04 3.93 4.48 2kw6A9 LYS 62 H -0.20 0.27 0.17 -0.55 8.42 8.10 2kw6A9 LYS 62 HA -0.08 0.16 0.65 -0.75 4.32 4.30 2kw6A9 LYS 62 HB2 -0.35 0.03 0.10 -0.04 1.87 1.61 2kw6A9 LYS 62 HB3 -0.13 0.07 0.11 -0.04 1.79 1.80 2kw6A9 LYS 62 HG2 -0.08 0.05 0.04 -0.04 1.46 1.42 2kw6A9 LYS 62 HG3 -0.13 -0.05 0.08 -0.04 1.46 1.31 2kw6A9 LYS 62 HD2 -0.08 0.04 0.01 -0.04 1.69 1.62 2kw6A9 LYS 62 HD3 -0.15 0.02 0.02 -0.04 1.68 1.53 2kw6A9 LYS 62 HE2 -0.09 -0.01 0.02 -0.04 2.99 2.87 2kw6A9 LYS 62 HE3 -0.06 0.01 0.02 -0.04 2.99 2.91 2kw6A9 TYR 63 H -0.31 0.09 -0.06 -0.55 8.29 7.47 2kw6A9 TYR 63 HA -0.01 0.17 0.63 -0.75 4.56 4.60 2kw6A9 TYR 63 HB2 -0.02 -0.01 -0.01 -0.04 3.06 2.99 2kw6A9 TYR 63 HB3 -0.01 0.08 0.01 -0.04 2.98 3.02 2kw6A9 TYR 63 HD2 -0.01 0.02 -0.00 -0.04 7.15 7.12 2kw6A9 TYR 63 HE2 -0.00 0.05 0.00 -0.04 6.85 6.86 2kw6A9 ALA 64 H 0.04 0.00 -0.35 -0.55 8.40 7.55 2kw6A9 ALA 64 HA 0.03 0.09 0.47 -0.75 4.34 4.18 2kw6A9 ALA 64 HB3 -0.03 0.05 -0.07 -0.04 1.41 1.32 2kw6A9 GLU 65 H -0.01 0.19 -0.37 -0.55 8.60 7.86 2kw6A9 GLU 65 HA -0.00 0.12 0.55 -0.75 4.29 4.20 2kw6A9 GLU 65 HB2 -0.02 0.04 0.14 -0.04 2.09 2.21 2kw6A9 GLU 65 HB3 -0.01 0.13 0.18 -0.04 1.99 2.25 2kw6A9 GLU 65 HG2 -0.01 0.00 0.00 -0.04 2.34 2.30 2kw6A9 GLU 65 HG3 0.01 -0.00 -0.16 -0.04 2.34 2.15 2kw6A9 LEU 66 H 0.03 0.32 -0.23 -0.55 8.37 7.95 2kw6A9 LEU 66 HA 0.04 0.04 0.35 -0.75 4.35 4.02 2kw6A9 LEU 66 HB2 0.07 0.11 0.22 -0.04 1.64 2.00 2kw6A9 LEU 66 HB3 0.10 0.07 0.25 -0.04 1.64 2.02 2kw6A9 LEU 66 HG 0.05 -0.01 -0.09 -0.04 1.64 1.55 2kw6A9 LEU 66 HD13 0.04 -0.01 0.10 -0.04 0.93 1.03 2kw6A9 LEU 66 HD23 0.11 -0.00 -0.01 -0.04 0.89 0.95 2kw6A9 LEU 67 H 0.05 0.55 -0.20 -0.55 8.37 8.22 2kw6A9 LEU 67 HA 0.02 0.02 0.40 -0.75 4.35 4.03 2kw6A9 LEU 67 HB2 0.03 0.08 0.12 -0.04 1.64 1.83 2kw6A9 LEU 67 HB3 0.02 0.06 0.13 -0.04 1.64 1.82 2kw6A9 LEU 67 HG 0.00 -0.01 -0.17 -0.04 1.64 1.42 2kw6A9 LEU 67 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 2kw6A9 LEU 67 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2kw6A9 ALA 68 H 0.01 0.40 -0.29 -0.55 8.40 7.98 2kw6A9 ALA 68 HA 0.00 0.00 0.28 -0.75 4.34 3.88 2kw6A9 ALA 68 HB3 0.00 0.03 0.12 -0.04 1.41 1.53 2kw6A9 ILE 69 H 0.02 0.48 -0.31 -0.55 8.25 7.89 2kw6A9 ILE 69 HA 0.02 0.04 0.57 -0.75 4.18 4.06 2kw6A9 ILE 69 HB 0.03 0.14 0.19 -0.04 1.89 2.21 2kw6A9 ILE 69 HG12 0.05 -0.05 0.03 -0.04 1.49 1.47 2kw6A9 ILE 69 HG13 0.03 0.23 0.03 -0.04 1.21 1.47 2kw6A9 ILE 69 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 2kw6A9 ILE 69 HD13 0.07 -0.03 -0.09 -0.04 0.88 0.79 2kw6A9 ILE 70 H 0.02 0.51 -0.04 -0.55 8.25 8.18 2kw6A9 ILE 70 HA 0.01 -0.00 0.24 -0.75 4.18 3.67 2kw6A9 ILE 70 HB 0.01 0.09 0.22 -0.04 1.89 2.17 2kw6A9 ILE 70 HG12 0.01 -0.06 0.05 -0.04 1.49 1.46 2kw6A9 ILE 70 HG13 0.02 0.20 0.17 -0.04 1.21 1.56 2kw6A9 ILE 70 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 2kw6A9 ILE 70 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 2kw6A9 GLU 71 H 0.00 0.67 0.04 -0.55 8.60 8.76 2kw6A9 GLU 71 HA -0.01 0.02 0.41 -0.75 4.29 3.95 2kw6A9 GLU 71 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.10 2kw6A9 GLU 71 HB3 -0.01 -0.00 0.09 -0.04 1.99 2.03 2kw6A9 GLU 71 HG2 -0.00 0.12 0.03 -0.04 2.34 2.45 2kw6A9 GLU 71 HG3 -0.01 0.03 -0.20 -0.04 2.34 2.12 2kw6A9 GLU 72 H 0.00 0.29 -0.61 -0.55 8.60 7.74 2kw6A9 GLU 72 HA 0.00 0.08 0.71 -0.75 4.29 4.33 2kw6A9 GLU 72 HB2 0.01 0.12 0.13 -0.04 2.09 2.31 2kw6A9 GLU 72 HB3 0.01 0.18 0.17 -0.04 1.99 2.31 2kw6A9 GLU 72 HG2 0.00 -0.07 -0.12 -0.04 2.34 2.12 2kw6A9 GLU 72 HG3 0.01 -0.03 0.06 -0.04 2.34 2.33 2kw6A9 LEU 73 H 0.00 0.51 0.07 -0.55 8.37 8.41 2kw6A9 LEU 73 HA -0.00 -0.01 0.43 -0.75 4.35 4.01 2kw6A9 LEU 73 HB2 -0.00 0.17 0.16 -0.04 1.64 1.93 2kw6A9 LEU 73 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.62 2kw6A9 LEU 73 HG 0.00 0.34 -0.09 -0.04 1.64 1.86 2kw6A9 LEU 73 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 2kw6A9 LEU 73 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.85 2kw6A9 GLY 74 H -0.00 0.41 -0.31 -0.55 8.43 7.98 2kw6A9 GLY 74 HA2 -0.01 0.04 0.45 -0.51 4.01 3.98 2kw6A9 GLY 74 HA3 -0.01 0.10 0.25 -0.51 4.01 3.84 2kw6A9 LYS 75 H -0.00 0.28 -0.34 -0.55 8.42 7.81 2kw6A9 LYS 75 HA 0.00 0.05 0.48 -0.75 4.32 4.10 2kw6A9 LYS 75 HB2 0.00 0.22 0.19 -0.04 1.87 2.24 2kw6A9 LYS 75 HB3 0.01 -0.07 0.11 -0.04 1.79 1.79 2kw6A9 LYS 75 HG2 -0.00 0.22 0.21 -0.04 1.46 1.84 2kw6A9 LYS 75 HG3 0.00 -0.04 0.10 -0.04 1.46 1.49 2kw6A9 LYS 75 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 2kw6A9 LYS 75 HD3 -0.00 0.04 0.04 -0.04 1.68 1.71 2kw6A9 LYS 75 HE2 0.01 -0.05 0.08 -0.04 2.99 2.99 2kw6A9 LYS 75 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 2kw6A9 GLU 76 H 0.00 0.31 -0.41 -0.55 8.60 7.96 2kw6A9 GLU 76 HA 0.01 0.02 0.38 -0.75 4.29 3.94 2kw6A9 GLU 76 HB2 0.00 0.19 0.10 -0.04 2.09 2.34 2kw6A9 GLU 76 HB3 0.00 -0.05 0.09 -0.04 1.99 1.99 2kw6A9 GLU 76 HG2 0.00 0.35 -0.02 -0.04 2.34 2.63 2kw6A9 GLU 76 HG3 -0.00 -0.05 -0.15 -0.04 2.34 2.10 2kw6A9 ILE 77 H 0.00 0.33 -0.44 -0.55 8.25 7.60 2kw6A9 ILE 77 HA 0.02 0.00 0.37 -0.75 4.18 3.82 2kw6A9 ILE 77 HB -0.01 0.14 0.10 -0.04 1.89 2.08 2kw6A9 ILE 77 HG12 -0.01 -0.07 0.03 -0.04 1.49 1.41 2kw6A9 ILE 77 HG13 -0.01 0.20 0.17 -0.04 1.21 1.53 2kw6A9 ILE 77 HG23 -0.05 -0.02 -0.05 -0.04 0.93 0.77 2kw6A9 ILE 77 HD13 -0.02 -0.00 0.04 -0.04 0.88 0.86 2kw6A9 ARG 78 H 0.02 0.26 -0.21 -0.55 8.46 7.98 2kw6A9 ARG 78 HA 0.06 0.04 0.36 -0.75 4.34 4.04 2kw6A9 ARG 78 HB2 0.02 0.01 0.11 -0.04 1.90 2.00 2kw6A9 ARG 78 HB3 0.02 0.17 0.15 -0.04 1.80 2.10 2kw6A9 ARG 78 HG2 0.03 -0.02 -0.20 -0.04 1.67 1.44 2kw6A9 ARG 78 HG3 0.04 -0.02 0.00 -0.04 1.67 1.64 2kw6A9 ARG 78 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 2kw6A9 ARG 78 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2kw6A9 PRO 79 HA 0.03 0.11 0.47 -0.51 4.44 4.53 2kw6A9 PRO 79 HB2 0.01 -0.11 0.01 -0.04 2.28 2.16 2kw6A9 PRO 79 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2kw6A9 PRO 79 HG2 0.02 0.06 0.10 -0.04 2.03 2.16 2kw6A9 PRO 79 HG3 0.01 0.05 0.06 -0.04 2.03 2.12 2kw6A9 PRO 79 HD2 0.02 0.08 -0.19 -0.04 3.68 3.55 2kw6A9 PRO 79 HD3 0.02 0.15 0.12 -0.04 3.65 3.90 2kw6A9 THR 80 H 0.04 0.54 -0.18 -0.55 8.28 8.13 2kw6A9 THR 80 HA 0.03 0.00 0.49 -0.75 4.39 4.16 2kw6A9 THR 80 HB 0.05 0.12 0.17 -0.04 4.32 4.62 2kw6A9 THR 80 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.14 2kw6A9 TYR 81 H 0.15 0.67 -0.09 -0.55 8.29 8.47 2kw6A9 TYR 81 HA -0.00 0.04 0.46 -0.75 4.56 4.30 2kw6A9 TYR 81 HB2 -0.00 0.02 0.13 -0.04 3.06 3.17 2kw6A9 TYR 81 HB3 -0.00 0.09 0.08 -0.04 2.98 3.11 2kw6A9 TYR 81 HD2 -0.00 0.00 -0.00 -0.04 7.15 7.11 2kw6A9 TYR 81 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.80 2kw6A9 ALA 82 H 0.06 0.15 -0.51 -0.55 8.40 7.55 2kw6A9 ALA 82 HA -0.05 0.08 0.59 -0.75 4.34 4.21 2kw6A9 ALA 82 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 2kw6A9 GLY 83 H -0.03 0.30 -0.55 -0.55 8.43 7.60 2kw6A9 GLY 83 HA2 -0.04 0.05 0.23 -0.51 4.01 3.74 2kw6A9 GLY 83 HA3 -0.04 0.07 0.45 -0.51 4.01 3.99 2kw6A9 SER 84 H -0.00 0.48 0.08 -0.55 8.46 8.47 2kw6A9 SER 84 HA -0.00 0.10 0.72 -0.75 4.49 4.56 2kw6A9 SER 84 HB2 0.00 0.15 0.03 -0.04 3.95 4.09 2kw6A9 SER 84 HB3 0.01 -0.02 -0.12 -0.04 3.93 3.75 2kw6A9 LYS 85 H -0.00 0.27 0.21 -0.55 8.42 8.34 2kw6A9 LYS 85 HA -0.00 0.14 0.50 -0.75 4.32 4.20 2kw6A9 LYS 85 HB2 -0.00 0.10 0.12 -0.04 1.87 2.05 2kw6A9 LYS 85 HB3 -0.00 -0.01 0.08 -0.04 1.79 1.81 2kw6A9 LYS 85 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.40 2kw6A9 LYS 85 HG3 -0.00 0.02 0.07 -0.04 1.46 1.51 2kw6A9 LYS 85 HD2 -0.00 0.04 0.02 -0.04 1.69 1.71 2kw6A9 LYS 85 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 2kw6A9 LYS 85 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2kw6A9 LYS 85 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2kw6A9 SER 86 H -0.00 0.06 -0.13 -0.55 8.46 7.84 2kw6A9 SER 86 HA -0.00 0.16 0.52 -0.75 4.49 4.41 2kw6A9 SER 86 HB2 0.00 -0.03 0.09 -0.04 3.95 3.97 2kw6A9 SER 86 HB3 -0.00 0.07 0.02 -0.04 3.93 3.98 2kw6A9 ALA 87 H 0.00 0.09 -0.15 -0.55 8.40 7.80 2kw6A9 ALA 87 HA 0.00 0.08 0.25 -0.75 4.34 3.91 2kw6A9 ALA 87 HB3 0.01 0.07 0.00 -0.04 1.41 1.45 2kw6A9 MET 88 H 0.00 0.32 -0.27 -0.55 8.47 7.98 2kw6A9 MET 88 HA 0.01 0.08 0.43 -0.75 4.52 4.27 2kw6A9 MET 88 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 2kw6A9 MET 88 HB3 0.01 0.10 0.13 -0.04 2.03 2.23 2kw6A9 MET 88 HG2 0.00 0.11 0.14 -0.04 2.63 2.85 2kw6A9 MET 88 HG3 -0.00 0.02 -0.09 -0.04 2.56 2.45 2kw6A9 MET 88 HE3 0.00 -0.01 -0.06 -0.04 2.10 1.98 2kw6A9 GLU 89 H -0.01 0.29 -0.41 -0.55 8.60 7.93 2kw6A9 GLU 89 HA -0.02 0.06 0.59 -0.75 4.29 4.17 2kw6A9 GLU 89 HB2 -0.01 0.19 0.17 -0.04 2.09 2.40 2kw6A9 GLU 89 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.94 2kw6A9 GLU 89 HG2 -0.01 0.14 0.09 -0.04 2.34 2.52 2kw6A9 GLU 89 HG3 -0.01 -0.00 0.08 -0.04 2.34 2.37 2kw6A9 ARG 90 H -0.01 0.37 -0.09 -0.55 8.46 8.17 2kw6A9 ARG 90 HA -0.04 0.05 0.52 -0.75 4.34 4.11 2kw6A9 ARG 90 HB2 -0.01 0.09 0.11 -0.04 1.90 2.05 2kw6A9 ARG 90 HB3 -0.02 -0.00 0.03 -0.04 1.80 1.78 2kw6A9 ARG 90 HG2 -0.01 -0.02 -0.00 -0.04 1.67 1.59 2kw6A9 ARG 90 HG3 -0.01 0.24 0.02 -0.04 1.67 1.88 2kw6A9 ARG 90 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2kw6A9 ARG 90 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.07 2kw6A9 LEU 91 H -0.01 0.52 -0.14 -0.55 8.37 8.19 2kw6A9 LEU 91 HA -0.01 0.04 0.44 -0.75 4.35 4.06 2kw6A9 LEU 91 HB2 -0.00 0.05 0.08 -0.04 1.64 1.72 2kw6A9 LEU 91 HB3 -0.00 0.06 0.17 -0.04 1.64 1.83 2kw6A9 LEU 91 HG -0.00 -0.01 -0.15 -0.04 1.64 1.43 2kw6A9 LEU 91 HD13 -0.00 0.02 0.07 -0.04 0.93 0.97 2kw6A9 LEU 91 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 2kw6A9 LYS 92 H -0.02 0.39 -0.27 -0.55 8.42 7.96 2kw6A9 LYS 92 HA -0.02 0.04 0.37 -0.75 4.32 3.96 2kw6A9 LYS 92 HB2 -0.01 0.15 0.20 -0.04 1.87 2.16 2kw6A9 LYS 92 HB3 -0.03 0.03 0.27 -0.04 1.79 2.02 2kw6A9 LYS 92 HG2 -0.02 -0.05 -0.22 -0.04 1.46 1.13 2kw6A9 LYS 92 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 2kw6A9 LYS 92 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 2kw6A9 LYS 92 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2kw6A9 LYS 92 HE2 -0.00 -0.00 -0.00 -0.04 2.99 2.94 2kw6A9 LYS 92 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.98 2kw6A9 ARG 93 H -0.07 0.63 -0.01 -0.55 8.46 8.46 2kw6A9 ARG 93 HA -0.12 0.01 0.28 -0.75 4.34 3.76 2kw6A9 ARG 93 HB2 -0.16 0.09 0.12 -0.04 1.90 1.91 2kw6A9 ARG 93 HB3 -0.26 -0.04 0.08 -0.04 1.80 1.54 2kw6A9 ARG 93 HG2 -0.06 -0.05 0.05 -0.04 1.67 1.58 2kw6A9 ARG 93 HG3 -0.06 0.09 0.19 -0.04 1.67 1.85 2kw6A9 ARG 93 HD2 -0.05 0.02 -0.03 -0.04 3.22 3.11 2kw6A9 ARG 93 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.11 2kw6A9 GLY 94 H -0.11 0.38 -0.37 -0.55 8.43 7.78 2kw6A9 GLY 94 HA2 -0.11 0.02 0.59 -0.51 4.01 4.00 2kw6A9 GLY 94 HA3 -0.05 0.17 0.29 -0.51 4.01 3.91 2kw6A9 ILE 95 H -0.03 0.49 -0.16 -0.55 8.25 8.00 2kw6A9 ILE 95 HA 0.01 -0.00 0.53 -0.75 4.18 3.96 2kw6A9 ILE 95 HB -0.01 0.22 0.30 -0.04 1.89 2.36 2kw6A9 ILE 95 HG12 0.00 -0.08 0.06 -0.04 1.49 1.43 2kw6A9 ILE 95 HG13 -0.01 0.17 0.13 -0.04 1.21 1.46 2kw6A9 ILE 95 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 2kw6A9 ILE 95 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 2kw6A9 ILE 96 H -0.02 0.63 -0.03 -0.55 8.25 8.28 2kw6A9 ILE 96 HA 0.03 0.03 0.36 -0.75 4.18 3.85 2kw6A9 ILE 96 HB 0.01 0.10 0.11 -0.04 1.89 2.07 2kw6A9 ILE 96 HG12 0.01 -0.03 0.01 -0.04 1.49 1.44 2kw6A9 ILE 96 HG13 -0.01 0.28 0.05 -0.04 1.21 1.49 2kw6A9 ILE 96 HG23 0.06 -0.01 -0.05 -0.04 0.93 0.89 2kw6A9 ILE 96 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 2kw6A9 HIS 97 H 0.07 0.45 -0.27 -0.55 8.41 8.11 2kw6A9 HIS 97 HA 0.00 0.01 0.50 -0.75 4.63 4.40 2kw6A9 HIS 97 HB2 0.01 0.11 0.26 -0.04 3.26 3.60 2kw6A9 HIS 97 HB3 0.00 -0.06 0.03 -0.04 3.20 3.13 2kw6A9 HIS 97 HD2 0.00 -0.09 -0.04 -0.04 6.97 6.81 2kw6A9 HIS 97 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2kw6A9 ALA 98 H 0.09 0.62 -0.15 -0.55 8.40 8.42 2kw6A9 ALA 98 HA 0.05 -0.02 0.47 -0.75 4.34 4.08 2kw6A9 ALA 98 HB3 0.04 0.05 0.16 -0.04 1.41 1.61 2kw6A9 ARG 99 H 0.05 0.52 -0.24 -0.55 8.46 8.23 2kw6A9 ARG 99 HA 0.03 0.01 0.45 -0.75 4.34 4.08 2kw6A9 ARG 99 HB2 0.03 0.09 0.12 -0.04 1.90 2.09 2kw6A9 ARG 99 HB3 0.03 0.19 0.15 -0.04 1.80 2.14 2kw6A9 ARG 99 HG2 0.02 -0.04 -0.05 -0.04 1.67 1.56 2kw6A9 ARG 99 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 2kw6A9 ARG 99 HD2 0.02 0.00 -0.01 -0.04 3.22 3.19 2kw6A9 ARG 99 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 2kw6A9 GLY 100 H 0.05 0.40 -0.26 -0.55 8.43 8.08 2kw6A9 GLY 100 HA2 0.01 0.02 0.49 -0.51 4.01 4.03 2kw6A9 GLY 100 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 2kw6A9 LEU 101 H 0.02 0.52 -0.13 -0.55 8.37 8.23 2kw6A9 LEU 101 HA -0.01 0.01 0.50 -0.75 4.35 4.10 2kw6A9 LEU 101 HB2 0.03 0.22 0.19 -0.04 1.64 2.04 2kw6A9 LEU 101 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 2kw6A9 LEU 101 HG 0.00 0.20 0.07 -0.04 1.64 1.87 2kw6A9 LEU 101 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 2kw6A9 LEU 101 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.83 2kw6A9 VAL 102 H 0.03 0.39 -0.27 -0.55 8.24 7.85 2kw6A9 VAL 102 HA 0.05 0.01 0.45 -0.75 4.13 3.89 2kw6A9 VAL 102 HB 0.03 0.17 0.17 -0.04 2.12 2.45 2kw6A9 VAL 102 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.90 2kw6A9 VAL 102 HG23 0.03 0.09 0.07 -0.04 0.95 1.10 2kw6A9 ARG 103 H 0.02 0.44 -0.22 -0.55 8.46 8.14 2kw6A9 ARG 103 HA 0.01 0.03 0.42 -0.75 4.34 4.05 2kw6A9 ARG 103 HB2 0.01 0.19 0.24 -0.04 1.90 2.30 2kw6A9 ARG 103 HB3 0.01 -0.04 0.04 -0.04 1.80 1.76 2kw6A9 ARG 103 HG2 0.01 0.30 0.11 -0.04 1.67 2.06 2kw6A9 ARG 103 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 2kw6A9 ARG 103 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 2kw6A9 ARG 103 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 2kw6A9 GLU 104 H 0.01 0.46 -0.08 -0.55 8.60 8.44 2kw6A9 GLU 104 HA 0.00 0.06 0.45 -0.75 4.29 4.05 2kw6A9 GLU 104 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 2kw6A9 GLU 104 HB3 -0.01 0.03 0.11 -0.04 1.99 2.08 2kw6A9 GLU 104 HG2 -0.01 0.13 0.24 -0.04 2.34 2.66 2kw6A9 GLU 104 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.24 2kw6A9 CYS 105 H 0.02 0.43 -0.26 -0.55 8.50 8.14 2kw6A9 CYS 105 HA 0.03 0.00 0.55 -0.75 4.58 4.40 2kw6A9 CYS 105 HB2 0.08 0.10 0.16 -0.04 2.97 3.27 2kw6A9 CYS 105 HB3 0.17 -0.06 0.04 -0.04 2.97 3.08 2kw6A9 LEU 106 H 0.03 0.52 -0.21 -0.55 8.37 8.16 2kw6A9 LEU 106 HA 0.03 0.03 0.53 -0.75 4.35 4.19 2kw6A9 LEU 106 HB2 0.02 0.15 0.23 -0.04 1.64 1.99 2kw6A9 LEU 106 HB3 0.01 -0.03 0.00 -0.04 1.64 1.59 2kw6A9 LEU 106 HG 0.03 0.12 0.06 -0.04 1.64 1.81 2kw6A9 LEU 106 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2kw6A9 LEU 106 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.84 2kw6A9 ALA 107 H 0.01 0.52 -0.05 -0.55 8.40 8.34 2kw6A9 ALA 107 HA 0.01 0.03 0.32 -0.75 4.34 3.94 2kw6A9 ALA 107 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 2kw6A9 GLU 108 H 0.01 0.26 -0.48 -0.55 8.60 7.84 2kw6A9 GLU 108 HA 0.01 0.10 0.54 -0.75 4.29 4.19 2kw6A9 GLU 108 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 2kw6A9 GLU 108 HB3 0.02 0.01 0.19 -0.04 1.99 2.16 2kw6A9 GLU 108 HG2 0.02 -0.00 -0.18 -0.04 2.34 2.13 2kw6A9 GLU 108 HG3 0.01 -0.00 0.00 -0.04 2.34 2.30 2kw6A9 THR 109 H 0.04 0.53 0.04 -0.55 8.28 8.34 2kw6A9 THR 109 HA 0.04 -0.01 0.24 -0.75 4.39 3.91 2kw6A9 THR 109 HB 0.05 0.11 0.10 -0.04 4.32 4.53 2kw6A9 THR 109 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 2kw6A9 GLU 110 H 0.02 0.45 -0.34 -0.55 8.60 8.18 2kw6A9 GLU 110 HA 0.01 0.04 0.32 -0.75 4.29 3.91 2kw6A9 GLU 110 HB2 0.01 0.06 0.07 -0.04 2.09 2.20 2kw6A9 GLU 110 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 2kw6A9 GLU 110 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 2kw6A9 GLU 110 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.21 2kw6A9 ARG 111 H 0.01 0.27 -0.23 -0.55 8.46 7.96 2kw6A9 ARG 111 HA 0.01 0.07 0.46 -0.75 4.34 4.13 2kw6A9 ARG 111 HB2 0.01 0.14 0.14 -0.04 1.90 2.14 2kw6A9 ARG 111 HB3 0.01 -0.07 0.11 -0.04 1.80 1.80 2kw6A9 ARG 111 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 2kw6A9 ARG 111 HG3 0.01 0.05 0.08 -0.04 1.67 1.76 2kw6A9 ARG 111 HD2 0.00 -0.07 0.05 -0.04 3.22 3.17 2kw6A9 ARG 111 HD3 0.00 -0.06 0.05 -0.04 3.22 3.18 2kw6A9 ASN 112 H 0.02 0.15 -0.46 -0.55 8.53 7.69 2kw6A9 ASN 112 HA 0.01 0.09 0.64 -0.75 4.76 4.75 2kw6A9 ASN 112 HB2 0.02 0.03 -0.04 -0.04 2.88 2.85 2kw6A9 ASN 112 HB3 0.03 -0.05 -0.01 -0.04 2.79 2.72 2kw6A9 ASN 112 HD21 0.04 -0.03 -0.04 -0.04 7.03 6.95 2kw6A9 ASN 112 HD22 0.03 -0.05 0.01 -0.04 7.74 7.69 2kw6A9 ALA 113 H 0.01 0.33 -0.31 -0.55 8.40 7.88 2kw6A9 ALA 113 HA 0.01 0.05 0.62 -0.75 4.34 4.27 2kw6A9 ALA 113 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.34 2kw6A9 ARG 114 H 0.00 -0.02 0.12 -0.55 8.46 8.02 2kw6A9 ARG 114 HA 0.00 0.26 0.85 -0.75 4.34 4.69 2kw6A9 ARG 114 HB2 0.00 0.03 0.05 -0.04 1.90 1.93 2kw6A9 ARG 114 HB3 0.00 -0.14 0.15 -0.04 1.80 1.77 2kw6A9 ARG 114 HG2 0.00 -0.02 -0.14 -0.04 1.67 1.48 2kw6A9 ARG 114 HG3 0.00 0.06 0.04 -0.04 1.67 1.72 2kw6A9 ARG 114 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 2kw6A9 ARG 114 HD3 0.00 0.01 0.00 -0.04 3.22 3.20 2kw6A9 SER 115 H 0.00 -0.02 0.06 -0.55 8.46 7.96 2kw6A9 SER 115 HA 0.00 0.16 0.20 -0.75 4.49 4.09 2kw6A9 SER 115 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 2kw6A9 SER 115 HB3 0.00 0.21 0.03 -0.04 3.93 4.13