============================================================================= 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 21.573 22.854 -0.007 -99.200 -91.000 HIS 4 0.900 13.508 21.101 -1.048 -99.200 -91.000 HIS 5 0.900 20.367 22.468 -4.852 -99.200 -91.000 HIS 6 0.900 15.766 22.329 -9.378 -99.200 -91.000 HIS 7 0.900 11.525 17.771 -4.510 -99.200 -91.000 HIS 8 0.900 13.367 19.373 -12.892 -99.200 -91.000 HIS 10 0.900 5.366 19.044 -12.811 -99.200 -91.000 TYR 13 0.840 1.550 7.006 -12.172 -99.200 -91.000 TYR 31 0.840 3.430 -10.238 13.995 -99.200 -91.000 HIS 47 0.900 -2.366 11.257 0.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kw6A19 MET 51 HA 0.01 -0.09 0.20 -0.75 4.52 3.88 2kw6A19 MET 51 HB2 0.02 -0.02 0.03 -0.04 2.15 2.14 2kw6A19 MET 51 HB3 0.01 0.02 -0.09 -0.04 2.03 1.92 2kw6A19 MET 51 HG2 0.00 -0.01 0.02 -0.04 2.63 2.61 2kw6A19 MET 51 HG3 0.01 -0.00 0.02 -0.04 2.56 2.55 2kw6A19 MET 51 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 2kw6A19 GLY 52 H 0.01 0.08 0.05 -0.55 8.43 8.03 2kw6A19 GLY 52 HA2 0.02 0.08 0.54 -0.51 4.01 4.14 2kw6A19 GLY 52 HA3 0.01 -0.01 0.29 -0.51 4.01 3.78 2kw6A19 HIS 53 H 0.06 0.18 0.18 -0.55 8.41 8.28 2kw6A19 HIS 53 HA -0.10 0.07 0.58 -0.75 4.63 4.42 2kw6A19 HIS 53 HB2 -0.07 0.06 0.08 -0.04 3.26 3.29 2kw6A19 HIS 53 HB3 -0.24 -0.03 0.10 -0.04 3.20 2.98 2kw6A19 HIS 53 HD2 -0.64 0.03 -0.47 -0.04 6.97 5.84 2kw6A19 HIS 53 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 2kw6A19 HIS 54 H -0.28 0.14 0.12 -0.55 8.41 7.85 2kw6A19 HIS 54 HA -0.21 -0.01 0.30 -0.75 4.63 3.96 2kw6A19 HIS 54 HB2 -0.15 0.03 0.09 -0.04 3.26 3.19 2kw6A19 HIS 54 HB3 -0.21 0.01 0.15 -0.04 3.20 3.11 2kw6A19 HIS 54 HD2 -0.08 0.04 -0.21 -0.04 6.97 6.69 2kw6A19 HIS 54 HE1 0.10 -0.03 -0.09 -0.04 7.75 7.69 2kw6A19 HIS 55 H -0.37 0.12 0.24 -0.55 8.41 7.85 2kw6A19 HIS 55 HA 0.01 0.18 0.85 -0.75 4.63 4.91 2kw6A19 HIS 55 HB2 -0.37 -0.06 0.21 -0.04 3.26 3.00 2kw6A19 HIS 55 HB3 0.02 -0.01 0.05 -0.04 3.20 3.21 2kw6A19 HIS 55 HD2 -0.10 -0.03 0.06 -0.04 6.97 6.86 2kw6A19 HIS 55 HE1 -0.21 -0.02 -0.05 -0.04 7.75 7.42 2kw6A19 HIS 56 H -0.49 0.20 0.23 -0.55 8.41 7.81 2kw6A19 HIS 56 HA -0.38 0.11 0.52 -0.75 4.63 4.13 2kw6A19 HIS 56 HB2 -0.12 0.02 0.06 -0.04 3.26 3.18 2kw6A19 HIS 56 HB3 -0.09 0.17 -0.13 -0.04 3.20 3.10 2kw6A19 HIS 56 HD2 -0.69 -0.04 -0.34 -0.04 6.97 5.85 2kw6A19 HIS 56 HE1 -0.06 0.02 -0.05 -0.04 7.75 7.62 2kw6A19 HIS 57 H -0.04 0.26 0.16 -0.55 8.41 8.24 2kw6A19 HIS 57 HA -0.14 0.15 0.82 -0.75 4.63 4.71 2kw6A19 HIS 57 HB2 -0.01 0.07 0.06 -0.04 3.26 3.34 2kw6A19 HIS 57 HB3 -0.01 -0.12 0.09 -0.04 3.20 3.11 2kw6A19 HIS 57 HD2 -0.08 0.03 0.03 -0.04 6.97 6.90 2kw6A19 HIS 57 HE1 0.20 0.03 -0.07 -0.04 7.75 7.86 2kw6A19 HIS 58 H 0.07 0.20 0.10 -0.55 8.41 8.23 2kw6A19 HIS 58 HA 0.24 0.24 0.72 -0.75 4.63 5.08 2kw6A19 HIS 58 HB2 0.11 0.01 0.08 -0.04 3.26 3.42 2kw6A19 HIS 58 HB3 0.11 0.02 0.19 -0.04 3.20 3.46 2kw6A19 HIS 58 HD2 0.12 0.08 -0.08 -0.04 6.97 7.06 2kw6A19 HIS 58 HE1 0.18 0.02 -0.05 -0.04 7.75 7.86 2kw6A19 SER 59 H 0.16 0.07 -0.21 -0.55 8.46 7.93 2kw6A19 SER 59 HA 0.11 0.06 0.47 -0.75 4.49 4.38 2kw6A19 SER 59 HB2 -0.04 0.05 0.15 -0.04 3.95 4.07 2kw6A19 SER 59 HB3 0.00 0.03 0.10 -0.04 3.93 4.03 2kw6A19 HIS 60 H 0.27 0.49 0.20 -0.55 8.41 8.83 2kw6A19 HIS 60 HA 0.01 0.14 0.56 -0.75 4.63 4.59 2kw6A19 HIS 60 HB2 0.02 0.01 0.10 -0.04 3.26 3.35 2kw6A19 HIS 60 HB3 -0.00 0.00 0.02 -0.04 3.20 3.17 2kw6A19 HIS 60 HD2 0.10 0.01 -0.28 -0.04 6.97 6.75 2kw6A19 HIS 60 HE1 0.03 0.01 -0.01 -0.04 7.75 7.73 2kw6A19 SER 61 H 0.09 0.05 -0.02 -0.55 8.46 8.04 2kw6A19 SER 61 HA -0.11 0.10 0.55 -0.75 4.49 4.28 2kw6A19 SER 61 HB2 0.06 -0.02 0.13 -0.04 3.95 4.07 2kw6A19 SER 61 HB3 0.03 -0.04 0.07 -0.04 3.93 3.95 2kw6A19 LYS 62 H -0.31 0.25 0.24 -0.55 8.42 8.04 2kw6A19 LYS 62 HA -0.08 0.15 0.40 -0.75 4.32 4.04 2kw6A19 LYS 62 HB2 -0.16 0.12 0.16 -0.04 1.87 1.95 2kw6A19 LYS 62 HB3 -0.25 0.02 0.06 -0.04 1.79 1.57 2kw6A19 LYS 62 HG2 -0.07 0.07 0.06 -0.04 1.46 1.47 2kw6A19 LYS 62 HG3 -0.05 -0.08 0.09 -0.04 1.46 1.38 2kw6A19 LYS 62 HD2 -0.04 -0.07 0.09 -0.04 1.69 1.64 2kw6A19 LYS 62 HD3 -0.05 0.08 0.04 -0.04 1.68 1.71 2kw6A19 LYS 62 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 2kw6A19 LYS 62 HE3 0.01 -0.05 0.02 -0.04 2.99 2.94 2kw6A19 TYR 63 H -0.46 0.09 -0.27 -0.55 8.29 7.10 2kw6A19 TYR 63 HA 0.01 0.09 0.49 -0.75 4.56 4.39 2kw6A19 TYR 63 HB2 0.01 0.03 -0.05 -0.04 3.06 3.01 2kw6A19 TYR 63 HB3 0.01 0.06 0.04 -0.04 2.98 3.05 2kw6A19 TYR 63 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 2kw6A19 TYR 63 HE2 0.01 0.05 0.02 -0.04 6.85 6.88 2kw6A19 ALA 64 H 0.05 0.30 -0.37 -0.55 8.40 7.84 2kw6A19 ALA 64 HA 0.05 0.08 0.49 -0.75 4.34 4.21 2kw6A19 ALA 64 HB3 0.01 0.04 0.06 -0.04 1.41 1.49 2kw6A19 GLU 65 H 0.01 0.22 -0.26 -0.55 8.60 8.02 2kw6A19 GLU 65 HA 0.01 0.11 0.57 -0.75 4.29 4.22 2kw6A19 GLU 65 HB2 0.00 0.02 0.08 -0.04 2.09 2.14 2kw6A19 GLU 65 HB3 0.02 0.12 0.13 -0.04 1.99 2.23 2kw6A19 GLU 65 HG2 0.08 -0.02 -0.14 -0.04 2.34 2.22 2kw6A19 GLU 65 HG3 0.02 -0.01 0.04 -0.04 2.34 2.34 2kw6A19 LEU 66 H 0.06 0.37 -0.06 -0.55 8.37 8.19 2kw6A19 LEU 66 HA 0.06 0.05 0.30 -0.75 4.35 4.01 2kw6A19 LEU 66 HB2 0.08 0.07 0.10 -0.04 1.64 1.85 2kw6A19 LEU 66 HB3 0.14 -0.03 0.20 -0.04 1.64 1.91 2kw6A19 LEU 66 HG 0.07 0.01 -0.11 -0.04 1.64 1.57 2kw6A19 LEU 66 HD13 0.04 -0.00 0.09 -0.04 0.93 1.02 2kw6A19 LEU 66 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.91 2kw6A19 LEU 67 H 0.07 0.57 -0.11 -0.55 8.37 8.35 2kw6A19 LEU 67 HA 0.03 0.03 0.45 -0.75 4.35 4.11 2kw6A19 LEU 67 HB2 0.04 0.03 0.12 -0.04 1.64 1.80 2kw6A19 LEU 67 HB3 0.04 0.07 0.09 -0.04 1.64 1.80 2kw6A19 LEU 67 HG 0.02 -0.01 -0.16 -0.04 1.64 1.44 2kw6A19 LEU 67 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2kw6A19 LEU 67 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 2kw6A19 ALA 68 H 0.03 0.26 -0.42 -0.55 8.40 7.72 2kw6A19 ALA 68 HA 0.01 0.01 0.29 -0.75 4.34 3.89 2kw6A19 ALA 68 HB3 0.00 0.06 0.14 -0.04 1.41 1.58 2kw6A19 ILE 69 H 0.03 0.53 -0.22 -0.55 8.25 8.04 2kw6A19 ILE 69 HA 0.01 0.03 0.44 -0.75 4.18 3.91 2kw6A19 ILE 69 HB 0.05 0.12 0.17 -0.04 1.89 2.18 2kw6A19 ILE 69 HG12 0.03 -0.05 0.02 -0.04 1.49 1.44 2kw6A19 ILE 69 HG13 0.05 0.26 0.07 -0.04 1.21 1.55 2kw6A19 ILE 69 HG23 0.04 0.01 -0.07 -0.04 0.93 0.87 2kw6A19 ILE 69 HD13 0.18 -0.02 -0.08 -0.04 0.88 0.91 2kw6A19 ILE 70 H 0.03 0.43 -0.10 -0.55 8.25 8.05 2kw6A19 ILE 70 HA 0.02 -0.00 0.27 -0.75 4.18 3.71 2kw6A19 ILE 70 HB 0.02 0.11 0.21 -0.04 1.89 2.18 2kw6A19 ILE 70 HG12 0.02 -0.05 0.04 -0.04 1.49 1.46 2kw6A19 ILE 70 HG13 0.03 0.15 0.16 -0.04 1.21 1.51 2kw6A19 ILE 70 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 2kw6A19 ILE 70 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.79 2kw6A19 GLU 71 H 0.01 0.61 -0.09 -0.55 8.60 8.59 2kw6A19 GLU 71 HA 0.01 0.02 0.42 -0.75 4.29 3.99 2kw6A19 GLU 71 HB2 0.01 -0.03 0.08 -0.04 2.09 2.10 2kw6A19 GLU 71 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 2kw6A19 GLU 71 HG2 0.01 0.17 0.09 -0.04 2.34 2.57 2kw6A19 GLU 71 HG3 0.01 0.03 -0.12 -0.04 2.34 2.22 2kw6A19 GLU 72 H 0.01 0.38 -0.35 -0.55 8.60 8.09 2kw6A19 GLU 72 HA 0.00 0.05 0.68 -0.75 4.29 4.28 2kw6A19 GLU 72 HB2 0.00 0.22 0.24 -0.04 2.09 2.51 2kw6A19 GLU 72 HB3 -0.00 -0.09 0.05 -0.04 1.99 1.91 2kw6A19 GLU 72 HG2 -0.00 -0.08 0.06 -0.04 2.34 2.28 2kw6A19 GLU 72 HG3 0.00 0.29 0.14 -0.04 2.34 2.73 2kw6A19 LEU 73 H 0.01 0.55 0.00 -0.55 8.37 8.38 2kw6A19 LEU 73 HA 0.01 -0.02 0.42 -0.75 4.35 4.00 2kw6A19 LEU 73 HB2 0.01 0.20 0.14 -0.04 1.64 1.94 2kw6A19 LEU 73 HB3 0.01 -0.05 0.08 -0.04 1.64 1.64 2kw6A19 LEU 73 HG 0.01 0.35 -0.06 -0.04 1.64 1.91 2kw6A19 LEU 73 HD13 0.02 -0.02 -0.19 -0.04 0.93 0.70 2kw6A19 LEU 73 HD23 0.01 -0.03 0.08 -0.04 0.89 0.92 2kw6A19 GLY 74 H 0.01 0.31 -0.45 -0.55 8.43 7.74 2kw6A19 GLY 74 HA2 0.00 0.05 0.50 -0.51 4.01 4.05 2kw6A19 GLY 74 HA3 0.00 0.09 0.26 -0.51 4.01 3.85 2kw6A19 LYS 75 H 0.00 0.33 -0.25 -0.55 8.42 7.95 2kw6A19 LYS 75 HA 0.01 0.05 0.52 -0.75 4.32 4.14 2kw6A19 LYS 75 HB2 0.00 0.18 0.18 -0.04 1.87 2.19 2kw6A19 LYS 75 HB3 0.00 -0.06 0.10 -0.04 1.79 1.79 2kw6A19 LYS 75 HG2 0.00 0.20 0.25 -0.04 1.46 1.87 2kw6A19 LYS 75 HG3 0.00 -0.04 0.12 -0.04 1.46 1.50 2kw6A19 LYS 75 HD2 0.00 -0.03 0.06 -0.04 1.69 1.67 2kw6A19 LYS 75 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 2kw6A19 LYS 75 HE2 0.00 0.09 0.05 -0.04 2.99 3.09 2kw6A19 LYS 75 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2kw6A19 GLU 76 H 0.01 0.31 -0.26 -0.55 8.60 8.11 2kw6A19 GLU 76 HA 0.01 0.04 0.27 -0.75 4.29 3.86 2kw6A19 GLU 76 HB2 0.01 0.09 0.05 -0.04 2.09 2.20 2kw6A19 GLU 76 HB3 0.01 -0.06 0.09 -0.04 1.99 1.99 2kw6A19 GLU 76 HG2 0.01 0.30 -0.04 -0.04 2.34 2.57 2kw6A19 GLU 76 HG3 0.00 -0.03 -0.10 -0.04 2.34 2.17 2kw6A19 ILE 77 H 0.01 0.28 -0.58 -0.55 8.25 7.41 2kw6A19 ILE 77 HA 0.03 0.01 0.44 -0.75 4.18 3.91 2kw6A19 ILE 77 HB 0.00 0.12 0.08 -0.04 1.89 2.05 2kw6A19 ILE 77 HG12 0.01 -0.07 0.04 -0.04 1.49 1.42 2kw6A19 ILE 77 HG13 0.01 0.26 0.18 -0.04 1.21 1.61 2kw6A19 ILE 77 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.80 2kw6A19 ILE 77 HD13 -0.01 -0.00 0.05 -0.04 0.88 0.88 2kw6A19 ARG 78 H 0.02 0.29 -0.16 -0.55 8.46 8.07 2kw6A19 ARG 78 HA 0.07 0.04 0.34 -0.75 4.34 4.04 2kw6A19 ARG 78 HB2 0.02 0.17 0.17 -0.04 1.90 2.22 2kw6A19 ARG 78 HB3 0.03 -0.02 0.02 -0.04 1.80 1.79 2kw6A19 ARG 78 HG2 0.01 0.02 0.08 -0.04 1.67 1.75 2kw6A19 ARG 78 HG3 0.01 0.01 0.06 -0.04 1.67 1.72 2kw6A19 ARG 78 HD2 0.03 -0.03 0.00 -0.04 3.22 3.18 2kw6A19 ARG 78 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2kw6A19 PRO 79 HA 0.02 0.11 0.47 -0.51 4.44 4.53 2kw6A19 PRO 79 HB2 0.01 -0.07 0.00 -0.04 2.28 2.18 2kw6A19 PRO 79 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 2kw6A19 PRO 79 HG2 0.02 0.11 0.08 -0.04 2.03 2.20 2kw6A19 PRO 79 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 2kw6A19 PRO 79 HD2 0.02 0.05 -0.14 -0.04 3.68 3.58 2kw6A19 PRO 79 HD3 0.02 0.15 0.10 -0.04 3.65 3.87 2kw6A19 THR 80 H 0.04 0.45 -0.25 -0.55 8.28 7.97 2kw6A19 THR 80 HA 0.02 0.03 0.46 -0.75 4.39 4.14 2kw6A19 THR 80 HB 0.06 0.13 0.20 -0.04 4.32 4.67 2kw6A19 THR 80 HG23 0.04 -0.02 -0.06 -0.04 1.22 1.15 2kw6A19 TYR 81 H 0.15 0.68 -0.03 -0.55 8.29 8.53 2kw6A19 TYR 81 HA 0.00 0.04 0.44 -0.75 4.56 4.29 2kw6A19 TYR 81 HB2 0.00 -0.02 0.11 -0.04 3.06 3.11 2kw6A19 TYR 81 HB3 0.00 0.10 0.08 -0.04 2.98 3.12 2kw6A19 TYR 81 HD2 0.00 0.01 -0.02 -0.04 7.15 7.10 2kw6A19 TYR 81 HE2 0.00 -0.01 0.01 -0.04 6.85 6.80 2kw6A19 ALA 82 H 0.04 0.18 -0.56 -0.55 8.40 7.52 2kw6A19 ALA 82 HA -0.09 0.08 0.59 -0.75 4.34 4.17 2kw6A19 ALA 82 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 2kw6A19 GLY 83 H -0.06 0.32 -0.54 -0.55 8.43 7.61 2kw6A19 GLY 83 HA2 -0.05 0.03 0.25 -0.51 4.01 3.72 2kw6A19 GLY 83 HA3 -0.06 0.07 0.45 -0.51 4.01 3.96 2kw6A19 SER 84 H -0.01 0.45 0.03 -0.55 8.46 8.38 2kw6A19 SER 84 HA -0.01 0.13 0.78 -0.75 4.49 4.63 2kw6A19 SER 84 HB2 0.00 -0.04 -0.03 -0.04 3.95 3.84 2kw6A19 SER 84 HB3 -0.00 -0.12 0.05 -0.04 3.93 3.81 2kw6A19 LYS 85 H -0.01 0.31 0.17 -0.55 8.42 8.34 2kw6A19 LYS 85 HA -0.00 0.11 0.42 -0.75 4.32 4.09 2kw6A19 LYS 85 HB2 -0.01 0.10 0.10 -0.04 1.87 2.02 2kw6A19 LYS 85 HB3 -0.00 0.02 0.07 -0.04 1.79 1.83 2kw6A19 LYS 85 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 2kw6A19 LYS 85 HG3 -0.00 0.01 0.07 -0.04 1.46 1.49 2kw6A19 LYS 85 HD2 -0.00 0.04 0.01 -0.04 1.69 1.70 2kw6A19 LYS 85 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2kw6A19 LYS 85 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2kw6A19 LYS 85 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 2kw6A19 SER 86 H -0.00 0.09 -0.21 -0.55 8.46 7.79 2kw6A19 SER 86 HA -0.00 0.14 0.47 -0.75 4.49 4.35 2kw6A19 SER 86 HB2 -0.00 0.06 -0.00 -0.04 3.95 3.96 2kw6A19 SER 86 HB3 -0.00 0.05 0.06 -0.04 3.93 4.00 2kw6A19 ALA 87 H 0.00 0.14 -0.33 -0.55 8.40 7.66 2kw6A19 ALA 87 HA 0.01 0.08 0.37 -0.75 4.34 4.04 2kw6A19 ALA 87 HB3 0.01 0.10 -0.00 -0.04 1.41 1.48 2kw6A19 MET 88 H 0.01 0.41 -0.06 -0.55 8.47 8.28 2kw6A19 MET 88 HA 0.02 0.06 0.38 -0.75 4.52 4.22 2kw6A19 MET 88 HB2 0.01 0.00 0.06 -0.04 2.15 2.18 2kw6A19 MET 88 HB3 0.02 0.08 0.12 -0.04 2.03 2.20 2kw6A19 MET 88 HG2 0.00 -0.04 0.15 -0.04 2.63 2.70 2kw6A19 MET 88 HG3 0.01 0.07 -0.03 -0.04 2.56 2.56 2kw6A19 MET 88 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 2kw6A19 GLU 89 H 0.01 0.32 -0.44 -0.55 8.60 7.94 2kw6A19 GLU 89 HA 0.01 0.07 0.51 -0.75 4.29 4.13 2kw6A19 GLU 89 HB2 0.00 0.12 0.11 -0.04 2.09 2.28 2kw6A19 GLU 89 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 2kw6A19 GLU 89 HG2 0.00 0.08 0.07 -0.04 2.34 2.44 2kw6A19 GLU 89 HG3 0.00 -0.01 0.03 -0.04 2.34 2.32 2kw6A19 ARG 90 H 0.00 0.34 -0.21 -0.55 8.46 8.04 2kw6A19 ARG 90 HA -0.00 0.09 0.73 -0.75 4.34 4.41 2kw6A19 ARG 90 HB2 0.00 0.12 0.18 -0.04 1.90 2.15 2kw6A19 ARG 90 HB3 -0.00 -0.04 0.05 -0.04 1.80 1.77 2kw6A19 ARG 90 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 2kw6A19 ARG 90 HG3 -0.00 0.17 0.06 -0.04 1.67 1.85 2kw6A19 ARG 90 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2kw6A19 ARG 90 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 2kw6A19 LEU 91 H 0.01 0.45 -0.05 -0.55 8.37 8.23 2kw6A19 LEU 91 HA 0.01 0.06 0.47 -0.75 4.35 4.13 2kw6A19 LEU 91 HB2 0.01 0.08 0.06 -0.04 1.64 1.75 2kw6A19 LEU 91 HB3 0.01 0.03 0.19 -0.04 1.64 1.83 2kw6A19 LEU 91 HG 0.02 -0.02 -0.15 -0.04 1.64 1.44 2kw6A19 LEU 91 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 2kw6A19 LEU 91 HD23 0.02 0.01 -0.10 -0.04 0.89 0.79 2kw6A19 LYS 92 H 0.01 0.52 -0.07 -0.55 8.42 8.33 2kw6A19 LYS 92 HA 0.02 0.04 0.52 -0.75 4.32 4.15 2kw6A19 LYS 92 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 2kw6A19 LYS 92 HB3 0.01 0.09 0.14 -0.04 1.79 1.99 2kw6A19 LYS 92 HG2 0.01 0.00 -0.09 -0.04 1.46 1.35 2kw6A19 LYS 92 HG3 0.01 -0.05 0.07 -0.04 1.46 1.45 2kw6A19 LYS 92 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2kw6A19 LYS 92 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 2kw6A19 LYS 92 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2kw6A19 LYS 92 HE3 0.01 0.07 -0.03 -0.04 2.99 2.99 2kw6A19 ARG 93 H 0.01 0.14 -0.60 -0.55 8.46 7.46 2kw6A19 ARG 93 HA 0.02 0.04 0.48 -0.75 4.34 4.12 2kw6A19 ARG 93 HB2 0.00 0.38 0.29 -0.04 1.90 2.53 2kw6A19 ARG 93 HB3 -0.00 0.09 0.16 -0.04 1.80 2.01 2kw6A19 ARG 93 HG2 -0.02 -0.00 0.03 -0.04 1.67 1.64 2kw6A19 ARG 93 HG3 -0.01 -0.05 -0.08 -0.04 1.67 1.49 2kw6A19 ARG 93 HD2 0.01 -0.04 0.08 -0.04 3.22 3.24 2kw6A19 ARG 93 HD3 0.00 0.04 0.05 -0.04 3.22 3.27 2kw6A19 GLY 94 H 0.01 0.48 -0.25 -0.55 8.43 8.12 2kw6A19 GLY 94 HA2 0.03 0.01 0.40 -0.51 4.01 3.94 2kw6A19 GLY 94 HA3 0.02 0.12 0.28 -0.51 4.01 3.92 2kw6A19 ILE 95 H 0.03 0.45 -0.20 -0.55 8.25 7.98 2kw6A19 ILE 95 HA 0.03 0.01 0.40 -0.75 4.18 3.86 2kw6A19 ILE 95 HB 0.02 0.04 0.20 -0.04 1.89 2.11 2kw6A19 ILE 95 HG12 0.02 0.19 0.09 -0.04 1.49 1.74 2kw6A19 ILE 95 HG13 0.02 -0.03 -0.01 -0.04 1.21 1.15 2kw6A19 ILE 95 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 2kw6A19 ILE 95 HD13 0.01 -0.02 0.00 -0.04 0.88 0.84 2kw6A19 ILE 96 H 0.04 0.57 -0.18 -0.55 8.25 8.13 2kw6A19 ILE 96 HA 0.02 0.01 0.38 -0.75 4.18 3.84 2kw6A19 ILE 96 HB 0.04 0.12 0.18 -0.04 1.89 2.19 2kw6A19 ILE 96 HG12 0.02 -0.06 0.04 -0.04 1.49 1.45 2kw6A19 ILE 96 HG13 0.02 0.16 0.13 -0.04 1.21 1.48 2kw6A19 ILE 96 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 2kw6A19 ILE 96 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 2kw6A19 HIS 97 H 0.12 0.51 -0.12 -0.55 8.41 8.37 2kw6A19 HIS 97 HA 0.00 0.03 0.43 -0.75 4.63 4.34 2kw6A19 HIS 97 HB2 0.00 0.07 0.13 -0.04 3.26 3.42 2kw6A19 HIS 97 HB3 0.00 0.08 0.12 -0.04 3.20 3.35 2kw6A19 HIS 97 HD2 -0.00 -0.00 -0.16 -0.04 6.97 6.76 2kw6A19 HIS 97 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 2kw6A19 ALA 98 H 0.09 0.58 -0.20 -0.55 8.40 8.32 2kw6A19 ALA 98 HA 0.04 -0.03 0.44 -0.75 4.34 4.04 2kw6A19 ALA 98 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 2kw6A19 ARG 99 H 0.01 0.59 -0.15 -0.55 8.46 8.36 2kw6A19 ARG 99 HA 0.00 -0.01 0.43 -0.75 4.34 4.00 2kw6A19 ARG 99 HB2 0.01 0.07 0.13 -0.04 1.90 2.06 2kw6A19 ARG 99 HB3 -0.00 0.16 0.14 -0.04 1.80 2.06 2kw6A19 ARG 99 HG2 -0.00 -0.06 -0.04 -0.04 1.67 1.53 2kw6A19 ARG 99 HG3 0.00 -0.03 0.06 -0.04 1.67 1.66 2kw6A19 ARG 99 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 2kw6A19 ARG 99 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 2kw6A19 GLY 100 H -0.06 0.45 -0.25 -0.55 8.43 8.02 2kw6A19 GLY 100 HA2 -0.05 0.01 0.43 -0.51 4.01 3.89 2kw6A19 GLY 100 HA3 -0.12 0.11 0.33 -0.51 4.01 3.83 2kw6A19 LEU 101 H -0.09 0.40 -0.28 -0.55 8.37 7.85 2kw6A19 LEU 101 HA -0.06 0.04 0.48 -0.75 4.35 4.06 2kw6A19 LEU 101 HB2 0.00 0.17 0.15 -0.04 1.64 1.92 2kw6A19 LEU 101 HB3 -0.01 -0.10 0.06 -0.04 1.64 1.56 2kw6A19 LEU 101 HG -0.11 0.30 0.11 -0.04 1.64 1.90 2kw6A19 LEU 101 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.89 2kw6A19 LEU 101 HD23 -0.15 -0.03 -0.03 -0.04 0.89 0.64 2kw6A19 VAL 102 H -0.01 0.43 -0.14 -0.55 8.24 7.98 2kw6A19 VAL 102 HA 0.05 0.00 0.46 -0.75 4.13 3.88 2kw6A19 VAL 102 HB 0.01 0.15 0.16 -0.04 2.12 2.40 2kw6A19 VAL 102 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.92 2kw6A19 VAL 102 HG23 0.02 0.10 0.06 -0.04 0.95 1.09 2kw6A19 ARG 103 H -0.01 0.56 -0.12 -0.55 8.46 8.34 2kw6A19 ARG 103 HA 0.00 0.04 0.57 -0.75 4.34 4.20 2kw6A19 ARG 103 HB2 -0.02 0.12 0.13 -0.04 1.90 2.09 2kw6A19 ARG 103 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.81 2kw6A19 ARG 103 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.61 2kw6A19 ARG 103 HG3 -0.01 0.26 0.08 -0.04 1.67 1.97 2kw6A19 ARG 103 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.12 2kw6A19 ARG 103 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 2kw6A19 GLU 104 H -0.01 0.31 -0.37 -0.55 8.60 7.98 2kw6A19 GLU 104 HA -0.01 0.09 0.69 -0.75 4.29 4.31 2kw6A19 GLU 104 HB2 -0.02 0.15 0.17 -0.04 2.09 2.34 2kw6A19 GLU 104 HB3 -0.02 -0.05 0.08 -0.04 1.99 1.96 2kw6A19 GLU 104 HG2 -0.04 0.36 0.14 -0.04 2.34 2.76 2kw6A19 GLU 104 HG3 -0.04 -0.05 0.05 -0.04 2.34 2.26 2kw6A19 CYS 105 H 0.03 0.38 -0.11 -0.55 8.50 8.25 2kw6A19 CYS 105 HA 0.09 0.02 0.57 -0.75 4.58 4.51 2kw6A19 CYS 105 HB2 0.08 0.20 0.23 -0.04 2.97 3.44 2kw6A19 CYS 105 HB3 0.15 -0.04 0.09 -0.04 2.97 3.12 2kw6A19 LEU 106 H 0.03 0.52 -0.13 -0.55 8.37 8.24 2kw6A19 LEU 106 HA 0.02 0.04 0.49 -0.75 4.35 4.14 2kw6A19 LEU 106 HB2 0.01 0.08 0.17 -0.04 1.64 1.86 2kw6A19 LEU 106 HB3 0.01 -0.00 0.01 -0.04 1.64 1.62 2kw6A19 LEU 106 HG 0.02 0.15 0.07 -0.04 1.64 1.83 2kw6A19 LEU 106 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.85 2kw6A19 LEU 106 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 2kw6A19 ALA 107 H 0.01 0.34 -0.30 -0.55 8.40 7.91 2kw6A19 ALA 107 HA 0.01 0.04 0.47 -0.75 4.34 4.10 2kw6A19 ALA 107 HB3 0.00 0.04 0.15 -0.04 1.41 1.57 2kw6A19 GLU 108 H 0.02 0.26 -0.52 -0.55 8.60 7.81 2kw6A19 GLU 108 HA 0.02 0.10 0.65 -0.75 4.29 4.30 2kw6A19 GLU 108 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 2kw6A19 GLU 108 HB3 0.05 0.07 0.21 -0.04 1.99 2.28 2kw6A19 GLU 108 HG2 0.04 0.00 -0.19 -0.04 2.34 2.16 2kw6A19 GLU 108 HG3 0.02 -0.01 0.01 -0.04 2.34 2.33 2kw6A19 THR 109 H 0.04 0.63 0.13 -0.55 8.28 8.53 2kw6A19 THR 109 HA 0.02 -0.01 0.34 -0.75 4.39 4.00 2kw6A19 THR 109 HB 0.02 0.02 0.14 -0.04 4.32 4.47 2kw6A19 THR 109 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 2kw6A19 GLU 110 H 0.01 0.44 -0.39 -0.55 8.60 8.12 2kw6A19 GLU 110 HA 0.01 0.22 0.47 -0.75 4.29 4.24 2kw6A19 GLU 110 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 2kw6A19 GLU 110 HB3 0.01 0.04 0.07 -0.04 1.99 2.06 2kw6A19 GLU 110 HG2 0.01 -0.01 -0.26 -0.04 2.34 2.04 2kw6A19 GLU 110 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 2kw6A19 ARG 111 H 0.01 0.31 -0.25 -0.55 8.46 7.98 2kw6A19 ARG 111 HA 0.01 0.03 0.38 -0.75 4.34 4.00 2kw6A19 ARG 111 HB2 0.01 0.12 0.13 -0.04 1.90 2.12 2kw6A19 ARG 111 HB3 0.01 -0.07 0.11 -0.04 1.80 1.80 2kw6A19 ARG 111 HG2 0.01 0.27 0.17 -0.04 1.67 2.07 2kw6A19 ARG 111 HG3 0.01 -0.06 0.10 -0.04 1.67 1.67 2kw6A19 ARG 111 HD2 0.01 -0.03 -0.10 -0.04 3.22 3.06 2kw6A19 ARG 111 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 2kw6A19 ASN 112 H 0.01 0.23 -0.56 -0.55 8.53 7.67 2kw6A19 ASN 112 HA 0.01 0.10 0.68 -0.75 4.76 4.79 2kw6A19 ASN 112 HB2 0.02 0.01 0.02 -0.04 2.88 2.89 2kw6A19 ASN 112 HB3 0.01 -0.07 0.10 -0.04 2.79 2.79 2kw6A19 ASN 112 HD21 0.03 -0.06 -0.21 -0.04 7.03 6.75 2kw6A19 ASN 112 HD22 0.02 -0.06 -0.10 -0.04 7.74 7.56 2kw6A19 ALA 113 H 0.01 0.28 -0.43 -0.55 8.40 7.72 2kw6A19 ALA 113 HA 0.00 -0.09 0.51 -0.75 4.34 4.01 2kw6A19 ALA 113 HB3 0.01 0.03 0.02 -0.04 1.41 1.42 2kw6A19 ARG 114 H 0.00 0.06 0.13 -0.55 8.46 8.10 2kw6A19 ARG 114 HA 0.00 0.07 0.42 -0.75 4.34 4.08 2kw6A19 ARG 114 HB2 0.00 0.27 -0.02 -0.04 1.90 2.12 2kw6A19 ARG 114 HB3 0.00 -0.01 0.03 -0.04 1.80 1.78 2kw6A19 ARG 114 HG2 0.00 -0.05 0.19 -0.04 1.67 1.77 2kw6A19 ARG 114 HG3 0.00 -0.01 0.13 -0.04 1.67 1.76 2kw6A19 ARG 114 HD2 0.00 -0.05 0.03 -0.04 3.22 3.17 2kw6A19 ARG 114 HD3 0.00 0.01 -0.01 -0.04 3.22 3.19 2kw6A19 SER 115 H 0.00 0.07 0.07 -0.55 8.46 8.05 2kw6A19 SER 115 HA 0.00 0.18 0.47 -0.75 4.49 4.38 2kw6A19 SER 115 HB2 0.00 0.14 -0.25 -0.04 3.95 3.80 2kw6A19 SER 115 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85