============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 44 1.000 -4.095 -7.655 4.577 -99.200 -91.000 TYR 45 0.840 3.909 -3.438 6.098 -99.200 -91.000 TYR 49 0.840 -6.084 6.032 -3.073 -99.200 -91.000 HIS 53 0.900 -4.972 7.619 6.843 -99.200 -91.000 TYR 55 0.840 -6.350 -0.166 6.189 -99.200 -91.000 TYR 60 0.840 -0.623 -8.186 -3.561 -99.200 -91.000 HIS 71 0.900 14.499 14.677 -11.180 -99.200 -91.000 HIS 72 0.900 10.665 18.096 -10.309 -99.200 -91.000 HIS 73 0.900 12.963 16.326 -16.318 -99.200 -91.000 HIS 74 0.900 8.864 9.146 -16.842 -99.200 -91.000 HIS 75 0.900 13.516 4.679 -15.825 -99.200 -91.000 HIS 76 0.900 18.082 6.303 -20.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kt8A16 ALA 1 HA 0.01 -0.03 0.14 -0.75 4.34 3.69 2kt8A16 ALA 1 HB3 0.01 -0.02 0.00 -0.04 1.41 1.36 2kt8A16 GLU 2 H 0.01 0.16 0.08 -0.55 8.60 8.30 2kt8A16 GLU 2 HA 0.01 0.16 0.54 -0.75 4.29 4.24 2kt8A16 GLU 2 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 2kt8A16 GLU 2 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 2kt8A16 GLU 2 HG2 0.01 0.02 0.01 -0.04 2.34 2.35 2kt8A16 GLU 2 HG3 0.01 0.01 0.06 -0.04 2.34 2.37 2kt8A16 LYS 3 H -0.01 0.43 0.36 -0.55 8.42 8.65 2kt8A16 LYS 3 HA -0.02 0.10 0.69 -0.75 4.32 4.33 2kt8A16 LYS 3 HB2 -0.04 -0.01 -0.01 -0.04 1.87 1.77 2kt8A16 LYS 3 HB3 -0.06 -0.02 -0.16 -0.04 1.79 1.51 2kt8A16 LYS 3 HG2 -0.02 -0.01 -0.13 -0.04 1.46 1.26 2kt8A16 LYS 3 HG3 -0.01 0.21 -0.64 -0.04 1.46 0.98 2kt8A16 LYS 3 HD2 -0.01 -0.04 -0.11 -0.04 1.69 1.49 2kt8A16 LYS 3 HD3 -0.04 0.01 -0.08 -0.04 1.68 1.53 2kt8A16 LYS 3 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.86 2kt8A16 LYS 3 HE3 0.00 0.08 -0.10 -0.04 2.99 2.93 2kt8A16 THR 4 H -0.04 0.18 -0.23 -0.55 8.28 7.64 2kt8A16 THR 4 HA -0.03 0.28 0.91 -0.75 4.39 4.79 2kt8A16 THR 4 HB -0.01 -0.02 -0.11 -0.04 4.32 4.14 2kt8A16 THR 4 HG23 -0.01 -0.00 -0.29 -0.04 1.22 0.88 2kt8A16 GLY 5 H -0.04 0.41 0.19 -0.55 8.43 8.44 2kt8A16 GLY 5 HA2 -0.07 0.29 0.83 -0.51 4.01 4.55 2kt8A16 GLY 5 HA3 -0.09 -0.03 0.19 -0.51 4.01 3.58 2kt8A16 ILE 6 H -0.02 0.53 0.24 -0.55 8.25 8.45 2kt8A16 ILE 6 HA -0.00 0.01 0.49 -0.75 4.18 3.93 2kt8A16 ILE 6 HB -0.01 0.18 0.23 -0.04 1.89 2.24 2kt8A16 ILE 6 HG12 -0.01 -0.03 0.04 -0.04 1.49 1.44 2kt8A16 ILE 6 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.13 2kt8A16 ILE 6 HG23 -0.00 -0.02 -0.19 -0.04 0.93 0.67 2kt8A16 ILE 6 HD13 -0.02 0.03 -0.01 -0.04 0.88 0.84 2kt8A16 VAL 7 H 0.01 0.35 -0.01 -0.55 8.24 8.04 2kt8A16 VAL 7 HA 0.06 0.32 0.68 -0.75 4.13 4.43 2kt8A16 VAL 7 HB 0.02 -0.03 0.17 -0.04 2.12 2.24 2kt8A16 VAL 7 HG13 0.04 -0.04 -0.15 -0.04 0.97 0.78 2kt8A16 VAL 7 HG23 0.04 -0.00 -0.01 -0.04 0.95 0.93 2kt8A16 ASN 8 H 0.08 0.52 0.14 -0.55 8.53 8.72 2kt8A16 ASN 8 HA 0.03 0.07 0.87 -0.75 4.76 4.97 2kt8A16 ASN 8 HB2 0.04 0.07 0.10 -0.04 2.88 3.06 2kt8A16 ASN 8 HB3 0.03 -0.04 -0.00 -0.04 2.79 2.74 2kt8A16 ASN 8 HD21 0.01 0.17 -0.23 -0.04 7.03 6.94 2kt8A16 ASN 8 HD22 0.00 -0.02 -0.24 -0.04 7.74 7.44 2kt8A16 VAL 9 H 0.03 0.20 0.02 -0.55 8.24 7.94 2kt8A16 VAL 9 HA 0.08 0.14 0.76 -0.75 4.13 4.36 2kt8A16 VAL 9 HB 0.01 -0.04 -0.15 -0.04 2.12 1.90 2kt8A16 VAL 9 HG13 0.07 0.03 -0.26 -0.04 0.97 0.76 2kt8A16 VAL 9 HG23 -0.00 -0.01 -0.35 -0.04 0.95 0.55 2kt8A16 SER 10 H 0.04 0.15 0.10 -0.55 8.46 8.20 2kt8A16 SER 10 HA 0.01 0.09 0.41 -0.75 4.49 4.25 2kt8A16 SER 10 HB2 0.02 0.03 0.11 -0.04 3.95 4.07 2kt8A16 SER 10 HB3 0.02 -0.07 0.16 -0.04 3.93 4.00 2kt8A16 SER 11 H 0.01 -0.02 -0.12 -0.55 8.46 7.78 2kt8A16 SER 11 HA 0.00 0.19 0.77 -0.75 4.49 4.70 2kt8A16 SER 11 HB2 -0.01 -0.09 0.21 -0.04 3.95 4.02 2kt8A16 SER 11 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 2kt8A16 SER 12 H -0.02 0.16 0.15 -0.55 8.46 8.20 2kt8A16 SER 12 HA -0.02 0.14 0.52 -0.75 4.49 4.38 2kt8A16 SER 12 HB2 -0.03 -0.07 -0.14 -0.04 3.95 3.67 2kt8A16 SER 12 HB3 -0.03 0.10 0.07 -0.04 3.93 4.04 2kt8A16 LEU 13 H -0.05 0.52 0.20 -0.55 8.37 8.49 2kt8A16 LEU 13 HA -0.22 0.11 0.95 -0.75 4.35 4.44 2kt8A16 LEU 13 HB2 -0.07 -0.00 -0.09 -0.04 1.64 1.44 2kt8A16 LEU 13 HB3 -0.04 0.02 0.07 -0.04 1.64 1.64 2kt8A16 LEU 13 HG -0.09 0.14 -0.27 -0.04 1.64 1.37 2kt8A16 LEU 13 HD13 -0.45 -0.06 0.11 -0.04 0.93 0.49 2kt8A16 LEU 13 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 2kt8A16 ASN 14 H -0.20 0.12 0.19 -0.55 8.53 8.09 2kt8A16 ASN 14 HA -0.09 0.19 0.88 -0.75 4.76 4.99 2kt8A16 ASN 14 HB2 -0.07 0.04 0.10 -0.04 2.88 2.91 2kt8A16 ASN 14 HB3 -0.08 0.01 0.07 -0.04 2.79 2.75 2kt8A16 ASN 14 HD21 -0.07 0.04 0.03 -0.04 7.03 6.98 2kt8A16 ASN 14 HD22 -0.09 -0.02 0.04 -0.04 7.74 7.64 2kt8A16 VAL 15 H -0.13 0.44 0.28 -0.55 8.24 8.29 2kt8A16 VAL 15 HA -0.08 0.21 0.83 -0.75 4.13 4.34 2kt8A16 VAL 15 HB -0.38 -0.09 0.04 -0.04 2.12 1.65 2kt8A16 VAL 15 HG13 -0.35 -0.01 -0.17 -0.04 0.97 0.41 2kt8A16 VAL 15 HG23 -0.28 0.01 -0.23 -0.04 0.95 0.41 2kt8A16 ARG 16 H 0.01 0.49 0.31 -0.55 8.46 8.72 2kt8A16 ARG 16 HA -0.02 0.33 0.97 -0.75 4.34 4.85 2kt8A16 ARG 16 HB2 0.02 0.16 0.18 -0.04 1.90 2.22 2kt8A16 ARG 16 HB3 -0.04 -0.12 0.12 -0.04 1.80 1.72 2kt8A16 ARG 16 HG2 -0.02 -0.04 -0.15 -0.04 1.67 1.42 2kt8A16 ARG 16 HG3 -0.00 0.06 -0.21 -0.04 1.67 1.47 2kt8A16 ARG 16 HD2 -0.05 -0.12 0.16 -0.04 3.22 3.16 2kt8A16 ARG 16 HD3 0.02 -0.03 0.10 -0.04 3.22 3.27 2kt8A16 GLU 17 H 0.01 0.34 0.26 -0.55 8.60 8.66 2kt8A16 GLU 17 HA 0.21 0.19 0.62 -0.75 4.29 4.56 2kt8A16 GLU 17 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 2kt8A16 GLU 17 HB3 0.08 0.02 -0.01 -0.04 1.99 2.04 2kt8A16 GLU 17 HG2 0.00 -0.01 -0.10 -0.04 2.34 2.19 2kt8A16 GLU 17 HG3 0.03 0.02 -0.08 -0.04 2.34 2.26 2kt8A16 GLY 18 H -0.03 -0.09 -0.00 -0.55 8.43 7.76 2kt8A16 GLY 18 HA2 -0.19 0.21 0.69 -0.51 4.01 4.21 2kt8A16 GLY 18 HA3 -0.13 0.00 0.19 -0.51 4.01 3.57 2kt8A16 ALA 19 H -0.38 0.19 0.01 -0.55 8.40 7.67 2kt8A16 ALA 19 HA -0.69 0.13 0.45 -0.75 4.34 3.48 2kt8A16 ALA 19 HB3 -0.41 0.01 0.08 -0.04 1.41 1.05 2kt8A16 SER 20 H -0.45 0.48 -0.03 -0.55 8.46 7.91 2kt8A16 SER 20 HA -0.21 0.14 0.45 -0.75 4.49 4.11 2kt8A16 SER 20 HB2 -0.12 -0.01 -0.24 -0.04 3.95 3.54 2kt8A16 SER 20 HB3 -0.08 -0.02 0.07 -0.04 3.93 3.86 2kt8A16 THR 21 H -0.03 0.19 0.03 -0.55 8.28 7.92 2kt8A16 THR 21 HA 0.06 0.06 0.59 -0.75 4.39 4.35 2kt8A16 THR 21 HB 0.04 0.04 0.04 -0.04 4.32 4.41 2kt8A16 THR 21 HG23 0.08 0.00 0.01 -0.04 1.22 1.28 2kt8A16 SER 22 H 0.01 0.23 0.19 -0.55 8.46 8.34 2kt8A16 SER 22 HA -0.02 -0.02 0.25 -0.75 4.49 3.95 2kt8A16 SER 22 HB2 0.00 -0.03 -0.02 -0.04 3.95 3.87 2kt8A16 SER 22 HB3 0.00 0.18 -0.26 -0.04 3.93 3.80 2kt8A16 SER 23 H -0.07 0.14 -0.26 -0.55 8.46 7.72 2kt8A16 SER 23 HA -0.05 0.14 0.26 -0.75 4.49 4.09 2kt8A16 SER 23 HB2 -0.07 0.05 -0.05 -0.04 3.95 3.84 2kt8A16 SER 23 HB3 -0.12 -0.02 -0.18 -0.04 3.93 3.58 2kt8A16 LYS 24 H -0.04 -0.01 -0.18 -0.55 8.42 7.64 2kt8A16 LYS 24 HA -0.02 0.14 0.43 -0.75 4.32 4.12 2kt8A16 LYS 24 HB2 -0.02 0.17 -0.28 -0.04 1.87 1.70 2kt8A16 LYS 24 HB3 -0.01 -0.18 0.02 -0.04 1.79 1.58 2kt8A16 LYS 24 HG2 -0.01 0.05 -0.22 -0.04 1.46 1.24 2kt8A16 LYS 24 HG3 -0.01 0.06 0.07 -0.04 1.46 1.54 2kt8A16 LYS 24 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 2kt8A16 LYS 24 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 2kt8A16 LYS 24 HE2 0.01 -0.08 -0.08 -0.04 2.99 2.79 2kt8A16 LYS 24 HE3 0.00 -0.00 -0.12 -0.04 2.99 2.84 2kt8A16 VAL 25 H -0.02 0.20 0.09 -0.55 8.24 7.96 2kt8A16 VAL 25 HA -0.05 0.35 0.89 -0.75 4.13 4.56 2kt8A16 VAL 25 HB -0.03 0.02 0.15 -0.04 2.12 2.23 2kt8A16 VAL 25 HG13 -0.05 0.00 -0.01 -0.04 0.97 0.87 2kt8A16 VAL 25 HG23 -0.03 -0.00 -0.04 -0.04 0.95 0.84 2kt8A16 ILE 26 H -0.10 0.27 0.33 -0.55 8.25 8.20 2kt8A16 ILE 26 HA -0.02 0.19 0.85 -0.75 4.18 4.45 2kt8A16 ILE 26 HB 0.01 0.02 0.07 -0.04 1.89 1.95 2kt8A16 ILE 26 HG12 -0.16 0.04 -0.00 -0.04 1.49 1.32 2kt8A16 ILE 26 HG13 -0.29 -0.00 -0.22 -0.04 1.21 0.66 2kt8A16 ILE 26 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.68 2kt8A16 ILE 26 HD13 -0.05 0.01 -0.15 -0.04 0.88 0.65 2kt8A16 GLY 27 H -0.11 0.05 0.26 -0.55 8.43 8.08 2kt8A16 GLY 27 HA2 -0.02 0.09 0.34 -0.51 4.01 3.91 2kt8A16 GLY 27 HA3 -0.03 0.11 0.46 -0.51 4.01 4.04 2kt8A16 SER 28 H 0.00 0.29 0.23 -0.55 8.46 8.44 2kt8A16 SER 28 HA -0.08 0.10 0.79 -0.75 4.49 4.55 2kt8A16 SER 28 HB2 -0.04 -0.01 -0.17 -0.04 3.95 3.68 2kt8A16 SER 28 HB3 -0.02 -0.04 -0.09 -0.04 3.93 3.74 2kt8A16 LEU 29 H -0.03 0.62 0.33 -0.55 8.37 8.74 2kt8A16 LEU 29 HA 0.03 0.14 0.92 -0.75 4.35 4.68 2kt8A16 LEU 29 HB2 0.01 -0.01 0.02 -0.04 1.64 1.62 2kt8A16 LEU 29 HB3 0.03 0.06 0.06 -0.04 1.64 1.75 2kt8A16 LEU 29 HG 0.02 -0.12 -0.43 -0.04 1.64 1.07 2kt8A16 LEU 29 HD13 0.07 0.01 -0.14 -0.04 0.93 0.83 2kt8A16 LEU 29 HD23 0.15 0.05 -0.00 -0.04 0.89 1.05 2kt8A16 SER 30 H 0.01 0.11 0.17 -0.55 8.46 8.21 2kt8A16 SER 30 HA -0.00 0.06 0.55 -0.75 4.49 4.34 2kt8A16 SER 30 HB2 -0.01 0.03 0.11 -0.04 3.95 4.04 2kt8A16 SER 30 HB3 -0.01 0.04 0.15 -0.04 3.93 4.07 2kt8A16 GLY 31 H -0.01 0.16 0.22 -0.55 8.43 8.26 2kt8A16 GLY 31 HA2 0.00 -0.01 0.37 -0.51 4.01 3.86 2kt8A16 GLY 31 HA3 -0.00 0.16 0.34 -0.51 4.01 4.00 2kt8A16 ASN 32 H 0.00 0.25 0.21 -0.55 8.53 8.45 2kt8A16 ASN 32 HA -0.01 0.12 0.40 -0.75 4.76 4.52 2kt8A16 ASN 32 HB2 -0.03 -0.07 -0.14 -0.04 2.88 2.60 2kt8A16 ASN 32 HB3 -0.03 0.16 0.08 -0.04 2.79 2.95 2kt8A16 ASN 32 HD21 -0.07 -0.00 0.03 -0.04 7.03 6.94 2kt8A16 ASN 32 HD22 -0.06 -0.03 0.05 -0.04 7.74 7.65 2kt8A16 THR 33 H -0.00 0.11 -0.79 -0.55 8.28 7.05 2kt8A16 THR 33 HA -0.00 0.03 0.62 -0.75 4.39 4.28 2kt8A16 THR 33 HB 0.01 0.01 0.08 -0.04 4.32 4.38 2kt8A16 THR 33 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.15 2kt8A16 LYS 34 H 0.00 0.10 0.21 -0.55 8.42 8.18 2kt8A16 LYS 34 HA 0.00 0.28 0.71 -0.75 4.32 4.56 2kt8A16 LYS 34 HB2 -0.01 -0.02 -0.12 -0.04 1.87 1.68 2kt8A16 LYS 34 HB3 -0.00 0.03 0.01 -0.04 1.79 1.78 2kt8A16 LYS 34 HG2 -0.00 -0.03 0.18 -0.04 1.46 1.56 2kt8A16 LYS 34 HG3 -0.00 -0.03 -0.13 -0.04 1.46 1.26 2kt8A16 LYS 34 HD2 -0.00 -0.04 -0.07 -0.04 1.69 1.54 2kt8A16 LYS 34 HD3 -0.00 0.04 0.03 -0.04 1.68 1.72 2kt8A16 LYS 34 HE2 0.00 0.25 0.07 -0.04 2.99 3.27 2kt8A16 LYS 34 HE3 0.00 -0.03 0.09 -0.04 2.99 3.01 2kt8A16 VAL 35 H 0.00 0.43 0.24 -0.55 8.24 8.37 2kt8A16 VAL 35 HA 0.02 0.12 0.88 -0.75 4.13 4.40 2kt8A16 VAL 35 HB 0.04 0.01 -0.09 -0.04 2.12 2.03 2kt8A16 VAL 35 HG13 0.04 0.02 -0.24 -0.04 0.97 0.75 2kt8A16 VAL 35 HG23 0.03 0.03 -0.01 -0.04 0.95 0.96 2kt8A16 THR 36 H 0.01 0.14 0.12 -0.55 8.28 8.01 2kt8A16 THR 36 HA -0.00 0.14 0.56 -0.75 4.39 4.33 2kt8A16 THR 36 HB 0.01 -0.06 0.15 -0.04 4.32 4.38 2kt8A16 THR 36 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 2kt8A16 ILE 37 H -0.00 0.79 0.47 -0.55 8.25 8.96 2kt8A16 ILE 37 HA 0.04 0.27 1.05 -0.75 4.18 4.79 2kt8A16 ILE 37 HB -0.04 -0.01 0.15 -0.04 1.89 1.95 2kt8A16 ILE 37 HG12 0.02 0.04 -0.18 -0.04 1.49 1.33 2kt8A16 ILE 37 HG13 -0.03 0.08 -0.23 -0.04 1.21 0.99 2kt8A16 ILE 37 HG23 0.05 0.03 0.01 -0.04 0.93 0.98 2kt8A16 ILE 37 HD13 -0.27 -0.03 -0.18 -0.04 0.88 0.36 2kt8A16 VAL 38 H 0.05 0.33 0.19 -0.55 8.24 8.26 2kt8A16 VAL 38 HA 0.03 0.21 0.80 -0.75 4.13 4.41 2kt8A16 VAL 38 HB 0.02 0.00 0.09 -0.04 2.12 2.20 2kt8A16 VAL 38 HG13 0.05 -0.00 -0.21 -0.04 0.97 0.77 2kt8A16 VAL 38 HG23 0.06 -0.00 -0.19 -0.04 0.95 0.77 2kt8A16 GLY 39 H 0.06 0.23 0.15 -0.55 8.43 8.33 2kt8A16 GLY 39 HA2 0.05 0.11 0.42 -0.51 4.01 4.08 2kt8A16 GLY 39 HA3 0.04 0.05 0.34 -0.51 4.01 3.93 2kt8A16 GLU 40 H 0.08 0.22 0.21 -0.55 8.60 8.56 2kt8A16 GLU 40 HA 0.19 0.08 0.96 -0.75 4.29 4.77 2kt8A16 GLU 40 HB2 0.07 -0.01 0.07 -0.04 2.09 2.18 2kt8A16 GLU 40 HB3 0.05 0.02 0.03 -0.04 1.99 2.05 2kt8A16 GLU 40 HG2 0.36 0.04 -0.05 -0.04 2.34 2.65 2kt8A16 GLU 40 HG3 0.15 -0.06 -0.41 -0.04 2.34 1.99 2kt8A16 GLU 41 H 0.02 0.40 0.13 -0.55 8.60 8.61 2kt8A16 GLU 41 HA 0.06 0.06 0.71 -0.75 4.29 4.37 2kt8A16 GLU 41 HB2 0.25 -0.00 -0.34 -0.04 2.09 1.96 2kt8A16 GLU 41 HB3 0.23 0.05 0.03 -0.04 1.99 2.26 2kt8A16 GLU 41 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 2kt8A16 GLU 41 HG3 -0.08 -0.00 -0.06 -0.04 2.34 2.15 2kt8A16 GLY 42 H 0.01 0.14 0.06 -0.55 8.43 8.10 2kt8A16 GLY 42 HA2 -0.01 0.06 0.34 -0.51 4.01 3.89 2kt8A16 GLY 42 HA3 0.06 0.01 0.41 -0.51 4.01 3.98 2kt8A16 ALA 43 H 0.04 0.14 0.17 -0.55 8.40 8.20 2kt8A16 ALA 43 HA -0.29 0.14 0.59 -0.75 4.34 4.02 2kt8A16 ALA 43 HB3 -0.35 -0.01 0.16 -0.04 1.41 1.17 2kt8A16 PHE 44 H -0.02 0.52 -0.84 -0.55 8.34 7.45 2kt8A16 PHE 44 HA -0.03 0.12 0.84 -0.75 4.62 4.79 2kt8A16 PHE 44 HB2 0.02 0.10 -0.02 -0.04 3.15 3.22 2kt8A16 PHE 44 HB3 0.13 -0.04 -0.19 -0.04 3.06 2.93 2kt8A16 PHE 44 HD2 0.02 -0.04 -0.34 -0.04 7.28 6.88 2kt8A16 PHE 44 HE2 0.02 -0.03 -0.09 -0.04 7.38 7.23 2kt8A16 PHE 44 HZ 0.00 -0.03 -0.16 -0.04 7.32 7.09 2kt8A16 TYR 45 H 0.21 0.57 0.21 -0.55 8.29 8.73 2kt8A16 TYR 45 HA 0.11 -0.00 0.74 -0.75 4.56 4.66 2kt8A16 TYR 45 HB2 0.08 0.01 0.02 -0.04 3.06 3.13 2kt8A16 TYR 45 HB3 0.06 0.10 -0.05 -0.04 2.98 3.05 2kt8A16 TYR 45 HD2 0.04 0.06 -0.03 -0.04 7.15 7.18 2kt8A16 TYR 45 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 2kt8A16 LYS 46 H 0.24 0.33 0.14 -0.55 8.42 8.58 2kt8A16 LYS 46 HA -0.08 0.24 0.69 -0.75 4.32 4.41 2kt8A16 LYS 46 HB2 0.14 0.00 -0.23 -0.04 1.87 1.74 2kt8A16 LYS 46 HB3 0.07 -0.10 -0.09 -0.04 1.79 1.63 2kt8A16 LYS 46 HG2 -0.04 -0.04 -0.33 -0.04 1.46 1.01 2kt8A16 LYS 46 HG3 -0.29 0.11 -0.10 -0.04 1.46 1.14 2kt8A16 LYS 46 HD2 0.04 0.02 -0.13 -0.04 1.69 1.58 2kt8A16 LYS 46 HD3 -0.06 -0.04 -0.18 -0.04 1.68 1.35 2kt8A16 LYS 46 HE2 -0.67 -0.03 -0.13 -0.04 2.99 2.12 2kt8A16 LYS 46 HE3 -0.20 0.04 -0.07 -0.04 2.99 2.72 2kt8A16 ILE 47 H -0.10 0.68 0.27 -0.55 8.25 8.55 2kt8A16 ILE 47 HA 0.06 0.27 1.01 -0.75 4.18 4.76 2kt8A16 ILE 47 HB 0.05 -0.01 -0.09 -0.04 1.89 1.80 2kt8A16 ILE 47 HG12 0.01 0.18 -0.20 -0.04 1.49 1.43 2kt8A16 ILE 47 HG13 0.02 -0.20 -0.14 -0.04 1.21 0.85 2kt8A16 ILE 47 HG23 0.07 0.01 -0.48 -0.04 0.93 0.49 2kt8A16 ILE 47 HD13 0.05 -0.01 -0.23 -0.04 0.88 0.65 2kt8A16 GLU 48 H 0.05 0.40 0.13 -0.55 8.60 8.64 2kt8A16 GLU 48 HA -0.10 0.08 0.64 -0.75 4.29 4.16 2kt8A16 GLU 48 HB2 -0.08 0.02 0.01 -0.04 2.09 2.00 2kt8A16 GLU 48 HB3 0.06 0.00 0.00 -0.04 1.99 2.01 2kt8A16 GLU 48 HG2 0.04 0.07 0.05 -0.04 2.34 2.47 2kt8A16 GLU 48 HG3 0.00 -0.04 0.21 -0.04 2.34 2.47 2kt8A16 TYR 49 H 0.00 0.22 0.34 -0.55 8.29 8.30 2kt8A16 TYR 49 HA -0.06 0.07 0.68 -0.75 4.56 4.50 2kt8A16 TYR 49 HB2 -0.05 -0.08 -0.01 -0.04 3.06 2.88 2kt8A16 TYR 49 HB3 -0.07 0.18 0.05 -0.04 2.98 3.10 2kt8A16 TYR 49 HD2 -0.03 -0.01 -0.15 -0.04 7.15 6.92 2kt8A16 TYR 49 HE2 -0.02 0.04 -0.03 -0.04 6.85 6.80 2kt8A16 LYS 50 H -1.22 0.09 0.12 -0.55 8.42 6.86 2kt8A16 LYS 50 HA -0.30 0.01 0.36 -0.75 4.32 3.64 2kt8A16 LYS 50 HB2 -0.53 0.00 0.16 -0.04 1.87 1.47 2kt8A16 LYS 50 HB3 -0.63 0.01 0.13 -0.04 1.79 1.26 2kt8A16 LYS 50 HG2 -0.18 0.02 -0.09 -0.04 1.46 1.17 2kt8A16 LYS 50 HG3 -0.19 -0.00 0.04 -0.04 1.46 1.27 2kt8A16 LYS 50 HD2 -0.16 -0.00 0.03 -0.04 1.69 1.52 2kt8A16 LYS 50 HD3 -0.15 0.00 0.01 -0.04 1.68 1.50 2kt8A16 LYS 50 HE2 -0.07 0.00 0.00 -0.04 2.99 2.88 2kt8A16 LYS 50 HE3 -0.08 0.00 -0.02 -0.04 2.99 2.85 2kt8A16 GLY 51 H -0.15 0.12 0.13 -0.55 8.43 7.99 2kt8A16 GLY 51 HA2 -0.04 -0.03 0.38 -0.51 4.01 3.80 2kt8A16 GLY 51 HA3 -0.00 0.15 0.73 -0.51 4.01 4.38 2kt8A16 SER 52 H 0.03 0.39 -0.51 -0.55 8.46 7.82 2kt8A16 SER 52 HA -0.09 0.07 0.47 -0.75 4.49 4.19 2kt8A16 SER 52 HB2 0.07 -0.06 0.10 -0.04 3.95 4.01 2kt8A16 SER 52 HB3 0.04 0.11 -0.24 -0.04 3.93 3.80 2kt8A16 HIS 53 H 0.08 0.12 0.12 -0.55 8.41 8.18 2kt8A16 HIS 53 HA -0.04 -0.01 0.87 -0.75 4.63 4.70 2kt8A16 HIS 53 HB2 -0.09 -0.04 0.17 -0.04 3.26 3.27 2kt8A16 HIS 53 HB3 -0.20 0.06 0.02 -0.04 3.20 3.03 2kt8A16 HIS 53 HD2 -0.03 -0.01 -0.28 -0.04 6.97 6.60 2kt8A16 HIS 53 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 2kt8A16 GLY 54 H -0.01 0.15 0.31 -0.55 8.43 8.33 2kt8A16 GLY 54 HA2 -0.09 0.17 0.57 -0.51 4.01 4.15 2kt8A16 GLY 54 HA3 -0.08 -0.08 0.24 -0.51 4.01 3.59 2kt8A16 TYR 55 H 0.07 0.46 0.30 -0.55 8.29 8.58 2kt8A16 TYR 55 HA 0.11 0.30 0.90 -0.75 4.56 5.11 2kt8A16 TYR 55 HB2 -0.06 0.06 -0.08 -0.04 3.06 2.95 2kt8A16 TYR 55 HB3 -0.00 -0.08 -0.16 -0.04 2.98 2.70 2kt8A16 TYR 55 HD2 0.03 0.03 -0.23 -0.04 7.15 6.94 2kt8A16 TYR 55 HE2 0.03 0.02 -0.07 -0.04 6.85 6.78 2kt8A16 VAL 56 H 0.31 0.51 0.19 -0.55 8.24 8.69 2kt8A16 VAL 56 HA 0.28 0.10 0.88 -0.75 4.13 4.63 2kt8A16 VAL 56 HB 0.22 0.03 -0.03 -0.04 2.12 2.30 2kt8A16 VAL 56 HG13 0.08 0.02 -0.24 -0.04 0.97 0.78 2kt8A16 VAL 56 HG23 0.20 0.03 -0.10 -0.04 0.95 1.05 2kt8A16 ALA 57 H 0.47 0.12 0.17 -0.55 8.40 8.61 2kt8A16 ALA 57 HA -0.34 0.29 0.68 -0.75 4.34 4.22 2kt8A16 ALA 57 HB3 0.01 -0.01 0.16 -0.04 1.41 1.53 2kt8A16 LYS 58 H -0.32 0.48 0.29 -0.55 8.42 8.32 2kt8A16 LYS 58 HA 0.20 0.09 0.39 -0.75 4.32 4.25 2kt8A16 LYS 58 HB2 -0.13 -0.03 0.08 -0.04 1.87 1.75 2kt8A16 LYS 58 HB3 0.06 0.05 0.06 -0.04 1.79 1.92 2kt8A16 LYS 58 HG2 -0.47 -0.01 -0.10 -0.04 1.46 0.83 2kt8A16 LYS 58 HG3 -0.37 0.16 -0.03 -0.04 1.46 1.18 2kt8A16 LYS 58 HD2 -0.06 0.00 -0.02 -0.04 1.69 1.58 2kt8A16 LYS 58 HD3 -0.38 0.07 -0.04 -0.04 1.68 1.30 2kt8A16 LYS 58 HE2 -0.22 -0.04 0.07 -0.04 2.99 2.76 2kt8A16 LYS 58 HE3 -0.11 0.00 0.01 -0.04 2.99 2.85 2kt8A16 GLU 59 H -0.23 0.02 -0.22 -0.55 8.60 7.62 2kt8A16 GLU 59 HA -0.16 0.11 0.39 -0.75 4.29 3.87 2kt8A16 GLU 59 HB2 -0.70 -0.07 0.04 -0.04 2.09 1.32 2kt8A16 GLU 59 HB3 -0.42 0.05 0.03 -0.04 1.99 1.62 2kt8A16 GLU 59 HG2 -0.24 -0.08 0.09 -0.04 2.34 2.07 2kt8A16 GLU 59 HG3 -0.23 0.01 0.05 -0.04 2.34 2.13 2kt8A16 TYR 60 H -0.18 0.17 -0.40 -0.55 8.29 7.33 2kt8A16 TYR 60 HA 0.02 0.18 0.62 -0.75 4.56 4.63 2kt8A16 TYR 60 HB2 0.06 0.07 0.00 -0.04 3.06 3.15 2kt8A16 TYR 60 HB3 0.03 -0.05 0.08 -0.04 2.98 3.01 2kt8A16 TYR 60 HD2 0.05 0.02 0.06 -0.04 7.15 7.24 2kt8A16 TYR 60 HE2 0.05 -0.01 0.04 -0.04 6.85 6.89 2kt8A16 ILE 61 H 0.07 0.30 -0.57 -0.55 8.25 7.50 2kt8A16 ILE 61 HA 0.07 0.18 0.73 -0.75 4.18 4.40 2kt8A16 ILE 61 HB 0.17 -0.02 0.07 -0.04 1.89 2.07 2kt8A16 ILE 61 HG12 0.21 0.13 -0.28 -0.04 1.49 1.51 2kt8A16 ILE 61 HG13 0.23 -0.05 -0.20 -0.04 1.21 1.14 2kt8A16 ILE 61 HG23 -0.08 -0.03 -0.26 -0.04 0.93 0.52 2kt8A16 ILE 61 HD13 0.10 0.03 -0.32 -0.04 0.88 0.64 2kt8A16 LYS 62 H 0.01 0.61 0.15 -0.55 8.42 8.63 2kt8A16 LYS 62 HA 0.00 0.09 0.81 -0.75 4.32 4.47 2kt8A16 LYS 62 HB2 0.01 0.07 -0.17 -0.04 1.87 1.74 2kt8A16 LYS 62 HB3 0.00 0.05 0.00 -0.04 1.79 1.81 2kt8A16 LYS 62 HG2 -0.01 -0.00 -0.19 -0.04 1.46 1.22 2kt8A16 LYS 62 HG3 -0.00 -0.05 0.08 -0.04 1.46 1.44 2kt8A16 LYS 62 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 2kt8A16 LYS 62 HD3 -0.00 -0.00 -0.07 -0.04 1.68 1.57 2kt8A16 LYS 62 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2kt8A16 LYS 62 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2kt8A16 ASP 63 H -0.01 0.13 0.10 -0.55 8.40 8.07 2kt8A16 ASP 63 HA -0.02 0.00 0.35 -0.75 4.63 4.21 2kt8A16 ASP 63 HB2 -0.01 -0.03 -0.11 -0.04 2.71 2.51 2kt8A16 ASP 63 HB3 -0.02 0.15 0.31 -0.04 2.70 3.10 2kt8A16 ILE 64 H -0.05 0.08 -0.02 -0.55 8.25 7.71 2kt8A16 ILE 64 HA -0.11 0.17 0.46 -0.75 4.18 3.95 2kt8A16 ILE 64 HB -0.10 -0.02 0.15 -0.04 1.89 1.88 2kt8A16 ILE 64 HG12 -0.38 0.02 -0.18 -0.04 1.49 0.91 2kt8A16 ILE 64 HG13 -0.13 -0.10 -0.17 -0.04 1.21 0.77 2kt8A16 ILE 64 HG23 -0.22 0.00 -0.14 -0.04 0.93 0.53 2kt8A16 ILE 64 HD13 -0.31 0.01 -0.06 -0.04 0.88 0.48 2kt8A16 LYS 65 H -0.04 0.68 0.27 -0.55 8.42 8.77 2kt8A16 LYS 65 HA -0.03 0.12 0.75 -0.75 4.32 4.40 2kt8A16 LYS 65 HB2 -0.02 -0.00 -0.13 -0.04 1.87 1.68 2kt8A16 LYS 65 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.73 2kt8A16 LYS 65 HG2 -0.02 0.07 -0.02 -0.04 1.46 1.46 2kt8A16 LYS 65 HG3 -0.02 -0.14 -0.70 -0.04 1.46 0.56 2kt8A16 LYS 65 HD2 -0.01 -0.03 -0.12 -0.04 1.69 1.49 2kt8A16 LYS 65 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.60 2kt8A16 LYS 65 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2kt8A16 LYS 65 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.94 2kt8A16 ASP 66 H -0.01 0.19 0.13 -0.55 8.40 8.15 2kt8A16 ASP 66 HA -0.01 0.02 0.64 -0.75 4.63 4.52 2kt8A16 ASP 66 HB2 -0.01 0.06 0.08 -0.04 2.71 2.80 2kt8A16 ASP 66 HB3 -0.01 0.03 0.17 -0.04 2.70 2.86 2kt8A16 GLU 67 H -0.01 0.15 0.12 -0.55 8.60 8.31 2kt8A16 GLU 67 HA -0.00 0.14 0.64 -0.75 4.29 4.31 2kt8A16 GLU 67 HB2 -0.01 0.05 0.05 -0.04 2.09 2.14 2kt8A16 GLU 67 HB3 0.00 -0.11 0.22 -0.04 1.99 2.06 2kt8A16 GLU 67 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.29 2kt8A16 GLU 67 HG3 0.01 0.02 -0.19 -0.04 2.34 2.14 2kt8A16 VAL 68 H 0.00 0.18 0.12 -0.55 8.24 8.00 2kt8A16 VAL 68 HA 0.01 0.05 0.38 -0.75 4.13 3.82 2kt8A16 VAL 68 HB 0.01 0.20 -0.15 -0.04 2.12 2.14 2kt8A16 VAL 68 HG13 0.02 -0.00 -0.19 -0.04 0.97 0.76 2kt8A16 VAL 68 HG23 0.02 0.04 0.02 -0.04 0.95 0.99 2kt8A16 LEU 69 H 0.02 0.11 0.08 -0.55 8.37 8.04 2kt8A16 LEU 69 HA 0.01 0.00 0.44 -0.75 4.35 4.05 2kt8A16 LEU 69 HB2 0.02 0.01 0.05 -0.04 1.64 1.68 2kt8A16 LEU 69 HB3 -0.00 0.05 0.05 -0.04 1.64 1.70 2kt8A16 LEU 69 HG 0.01 -0.05 0.06 -0.04 1.64 1.62 2kt8A16 LEU 69 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 2kt8A16 LEU 69 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.80 2kt8A16 GLU 70 H -0.00 0.04 0.17 -0.55 8.60 8.26 2kt8A16 GLU 70 HA 0.05 0.00 0.38 -0.75 4.29 3.96 2kt8A16 GLU 70 HB2 0.00 -0.03 0.16 -0.04 2.09 2.19 2kt8A16 GLU 70 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.98 2kt8A16 GLU 70 HG2 0.01 0.33 -0.18 -0.04 2.34 2.46 2kt8A16 GLU 70 HG3 0.04 -0.07 0.06 -0.04 2.34 2.33 2kt8A16 HIS 71 H 0.15 0.05 0.13 -0.55 8.41 8.20 2kt8A16 HIS 71 HA 0.02 0.10 0.52 -0.75 4.63 4.51 2kt8A16 HIS 71 HB2 0.08 0.03 0.09 -0.04 3.26 3.42 2kt8A16 HIS 71 HB3 0.10 0.16 0.03 -0.04 3.20 3.45 2kt8A16 HIS 71 HD2 0.18 0.34 0.08 -0.04 6.97 7.52 2kt8A16 HIS 71 HE1 0.19 0.04 0.06 -0.04 7.75 7.99 2kt8A16 HIS 72 H -0.97 0.10 0.14 -0.55 8.41 7.14 2kt8A16 HIS 72 HA -0.26 0.09 0.39 -0.75 4.63 4.09 2kt8A16 HIS 72 HB2 -0.52 -0.04 0.14 -0.04 3.26 2.79 2kt8A16 HIS 72 HB3 -0.43 0.01 0.02 -0.04 3.20 2.75 2kt8A16 HIS 72 HD2 -0.12 -0.00 0.02 -0.04 6.97 6.82 2kt8A16 HIS 72 HE1 0.02 0.01 0.01 -0.04 7.75 7.75 2kt8A16 HIS 73 H -0.62 0.03 -0.10 -0.55 8.41 7.18 2kt8A16 HIS 73 HA -0.11 0.11 0.81 -0.75 4.63 4.69 2kt8A16 HIS 73 HB2 0.19 -0.00 0.08 -0.04 3.26 3.48 2kt8A16 HIS 73 HB3 0.00 0.02 0.00 -0.04 3.20 3.18 2kt8A16 HIS 73 HD2 -0.08 -0.00 -0.01 -0.04 6.97 6.84 2kt8A16 HIS 73 HE1 -0.06 0.00 -0.04 -0.04 7.75 7.61 2kt8A16 HIS 74 H -0.12 0.08 0.08 -0.55 8.41 7.91 2kt8A16 HIS 74 HA 0.10 0.08 0.27 -0.75 4.63 4.33 2kt8A16 HIS 74 HB2 -0.07 -0.04 0.03 -0.04 3.26 3.15 2kt8A16 HIS 74 HB3 -0.04 -0.09 0.13 -0.04 3.20 3.15 2kt8A16 HIS 74 HD2 0.01 0.07 -0.07 -0.04 6.97 6.94 2kt8A16 HIS 74 HE1 0.01 0.01 0.03 -0.04 7.75 7.75 2kt8A16 HIS 75 H 0.40 0.11 0.14 -0.55 8.41 8.51 2kt8A16 HIS 75 HA 0.13 0.11 0.41 -0.75 4.63 4.52 2kt8A16 HIS 75 HB2 0.08 0.04 0.03 -0.04 3.26 3.38 2kt8A16 HIS 75 HB3 0.07 0.02 0.14 -0.04 3.20 3.38 2kt8A16 HIS 75 HD2 0.10 0.04 -0.13 -0.04 6.97 6.93 2kt8A16 HIS 75 HE1 0.02 0.04 0.03 -0.04 7.75 7.79 2kt8A16 HIS 76 H -1.02 -0.01 -0.26 -0.55 8.41 6.58 2kt8A16 HIS 76 HA -0.08 0.21 0.30 -0.75 4.63 4.31 2kt8A16 HIS 76 HB2 0.04 0.11 -0.30 -0.04 3.26 3.07 2kt8A16 HIS 76 HB3 -0.09 -0.04 -0.06 -0.04 3.20 2.97 2kt8A16 HIS 76 HD2 0.01 0.05 0.04 -0.04 6.97 7.02 2kt8A16 HIS 76 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70