============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 6 1.000 -19.136 1.582 -4.013 -99.200 -91.000 TYR 12 0.840 2.449 -1.193 -2.603 -99.200 -91.000 TYR 29 0.840 -17.236 -6.837 0.176 -99.200 -91.000 HIS 30 0.900 -13.688 -10.085 2.717 -99.200 -91.000 TYR 31 0.840 -9.883 -2.574 1.991 -99.200 -91.000 TYR 41 0.840 13.305 2.763 -1.402 -99.200 -91.000 HIS 48 0.900 -5.676 2.733 10.787 -99.200 -91.000 TYR 63 0.840 1.122 -2.283 2.692 -99.200 -91.000 TYR 65 0.840 7.498 -0.745 0.958 -99.200 -91.000 TYR 73 0.840 26.252 -10.603 0.853 -99.200 -91.000 HIS 97 0.900 52.090 1.055 9.266 -99.200 -91.000 HIS 98 0.900 60.010 0.252 8.978 -99.200 -91.000 HIS 99 0.900 51.602 3.407 3.572 -99.200 -91.000 HIS 100 0.900 55.851 9.523 2.468 -99.200 -91.000 HIS 101 0.900 61.652 6.443 8.181 -99.200 -91.000 HIS 102 0.900 62.676 13.032 4.590 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kt7A12 MET 34 HA 0.02 0.00 0.17 -0.75 4.52 3.95 2kt7A12 MET 34 HB2 0.01 0.01 0.02 -0.04 2.15 2.16 2kt7A12 MET 34 HB3 0.02 -0.13 0.07 -0.04 2.03 1.95 2kt7A12 MET 34 HG2 0.02 0.04 -0.43 -0.04 2.63 2.21 2kt7A12 MET 34 HG3 0.01 0.02 -0.12 -0.04 2.56 2.43 2kt7A12 MET 34 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 2kt7A12 ASP 35 H 0.03 0.13 0.01 -0.55 8.40 8.02 2kt7A12 ASP 35 HA 0.08 -0.00 0.36 -0.75 4.63 4.31 2kt7A12 ASP 35 HB2 0.05 0.06 -0.03 -0.04 2.71 2.75 2kt7A12 ASP 35 HB3 0.07 -0.03 0.03 -0.04 2.70 2.73 2kt7A12 THR 36 H 0.09 0.46 0.47 -0.55 8.28 8.75 2kt7A12 THR 36 HA 0.39 -0.05 0.34 -0.75 4.39 4.32 2kt7A12 THR 36 HB 0.15 -0.12 0.11 -0.04 4.32 4.42 2kt7A12 THR 36 HG23 0.08 0.01 0.11 -0.04 1.22 1.38 2kt7A12 ASN 37 H 0.05 0.18 0.24 -0.55 8.53 8.46 2kt7A12 ASN 37 HA -0.10 0.15 0.47 -0.75 4.76 4.53 2kt7A12 ASN 37 HB2 -0.24 0.09 0.10 -0.04 2.88 2.79 2kt7A12 ASN 37 HB3 -0.83 -0.07 0.02 -0.04 2.79 1.87 2kt7A12 ASN 37 HD21 -0.10 0.05 0.05 -0.04 7.03 6.98 2kt7A12 ASN 37 HD22 -0.10 -0.02 0.02 -0.04 7.74 7.60 2kt7A12 ASN 38 H 0.03 0.11 -0.89 -0.55 8.53 7.24 2kt7A12 ASN 38 HA 0.07 0.02 0.22 -0.75 4.76 4.32 2kt7A12 ASN 38 HB2 -0.01 0.01 -0.06 -0.04 2.88 2.77 2kt7A12 ASN 38 HB3 -0.05 0.16 0.26 -0.04 2.79 3.11 2kt7A12 ASN 38 HD21 -0.02 0.01 0.02 -0.04 7.03 7.01 2kt7A12 ASN 38 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 2kt7A12 PHE 39 H 0.35 0.01 -0.11 -0.55 8.34 8.03 2kt7A12 PHE 39 HA -0.01 -0.02 0.41 -0.75 4.62 4.24 2kt7A12 PHE 39 HB2 0.04 -0.01 0.10 -0.04 3.15 3.23 2kt7A12 PHE 39 HB3 0.01 0.10 -0.12 -0.04 3.06 3.02 2kt7A12 PHE 39 HD2 0.01 -0.02 -0.31 -0.04 7.28 6.92 2kt7A12 PHE 39 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 2kt7A12 PHE 39 HZ 0.01 0.06 -0.03 -0.04 7.32 7.32 2kt7A12 THR 40 H -0.01 0.09 0.37 -0.55 8.28 8.19 2kt7A12 THR 40 HA 0.04 0.26 0.85 -0.75 4.39 4.78 2kt7A12 THR 40 HB 0.00 0.06 -0.07 -0.04 4.32 4.28 2kt7A12 THR 40 HG23 0.02 0.03 -0.28 -0.04 1.22 0.95 2kt7A12 VAL 41 H -0.02 0.69 0.19 -0.55 8.24 8.55 2kt7A12 VAL 41 HA -0.14 0.25 1.07 -0.75 4.13 4.56 2kt7A12 VAL 41 HB -0.11 -0.07 0.11 -0.04 2.12 2.01 2kt7A12 VAL 41 HG13 -0.26 -0.00 -0.29 -0.04 0.97 0.37 2kt7A12 VAL 41 HG23 -0.71 -0.00 -0.20 -0.04 0.95 0.00 2kt7A12 LYS 42 H -0.07 0.47 0.22 -0.55 8.42 8.49 2kt7A12 LYS 42 HA -0.02 0.07 0.85 -0.75 4.32 4.47 2kt7A12 LYS 42 HB2 -0.03 -0.02 0.06 -0.04 1.87 1.84 2kt7A12 LYS 42 HB3 -0.04 0.05 0.13 -0.04 1.79 1.89 2kt7A12 LYS 42 HG2 -0.02 -0.03 -0.09 -0.04 1.46 1.28 2kt7A12 LYS 42 HG3 -0.03 -0.10 -0.32 -0.04 1.46 0.97 2kt7A12 LYS 42 HD2 -0.00 0.08 -0.27 -0.04 1.69 1.45 2kt7A12 LYS 42 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.56 2kt7A12 LYS 42 HE2 -0.00 -0.08 -0.15 -0.04 2.99 2.72 2kt7A12 LYS 42 HE3 0.01 0.04 -0.24 -0.04 2.99 2.76 2kt7A12 VAL 43 H -0.00 0.75 0.36 -0.55 8.24 8.80 2kt7A12 VAL 43 HA -0.08 0.24 1.11 -0.75 4.13 4.65 2kt7A12 VAL 43 HB 0.01 -0.12 0.19 -0.04 2.12 2.16 2kt7A12 VAL 43 HG13 -0.41 -0.01 -0.10 -0.04 0.97 0.41 2kt7A12 VAL 43 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 2kt7A12 GLU 44 H -0.12 0.52 0.22 -0.55 8.60 8.67 2kt7A12 GLU 44 HA -0.01 0.09 0.90 -0.75 4.29 4.51 2kt7A12 GLU 44 HB2 -0.04 -0.01 -0.01 -0.04 2.09 2.00 2kt7A12 GLU 44 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.90 2kt7A12 GLU 44 HG2 -0.01 0.02 -0.15 -0.04 2.34 2.16 2kt7A12 GLU 44 HG3 -0.03 0.01 -0.22 -0.04 2.34 2.06 2kt7A12 TYR 45 H 0.16 0.23 0.07 -0.55 8.29 8.20 2kt7A12 TYR 45 HA 0.21 0.21 1.02 -0.75 4.56 5.24 2kt7A12 TYR 45 HB2 -0.08 0.03 0.02 -0.04 3.06 2.99 2kt7A12 TYR 45 HB3 -0.05 0.02 -0.06 -0.04 2.98 2.85 2kt7A12 TYR 45 HD2 0.16 0.02 -0.07 -0.04 7.15 7.22 2kt7A12 TYR 45 HE2 -0.27 -0.02 0.05 -0.04 6.85 6.58 2kt7A12 VAL 46 H 0.20 0.72 0.25 -0.55 8.24 8.86 2kt7A12 VAL 46 HA 0.05 -0.02 0.69 -0.75 4.13 4.10 2kt7A12 VAL 46 HB 0.05 -0.19 -0.59 -0.04 2.12 1.34 2kt7A12 VAL 46 HG13 0.03 0.00 -0.39 -0.04 0.97 0.57 2kt7A12 VAL 46 HG23 0.06 0.07 -0.21 -0.04 0.95 0.83 2kt7A12 ASP 47 H 0.06 0.51 0.18 -0.55 8.40 8.60 2kt7A12 ASP 47 HA 0.21 0.30 0.82 -0.75 4.63 5.21 2kt7A12 ASP 47 HB2 0.21 -0.04 0.29 -0.04 2.71 3.13 2kt7A12 ASP 47 HB3 0.14 0.10 0.16 -0.04 2.70 3.05 2kt7A12 ALA 48 H 0.13 0.25 0.27 -0.55 8.40 8.50 2kt7A12 ALA 48 HA 0.06 0.12 0.37 -0.75 4.34 4.13 2kt7A12 ALA 48 HB3 0.05 0.02 0.12 -0.04 1.41 1.57 2kt7A12 ASP 49 H 0.06 -0.04 -0.46 -0.55 8.40 7.42 2kt7A12 ASP 49 HA 0.03 0.26 0.77 -0.75 4.63 4.94 2kt7A12 ASP 49 HB2 0.04 -0.06 0.02 -0.04 2.71 2.67 2kt7A12 ASP 49 HB3 0.03 0.06 0.12 -0.04 2.70 2.86 2kt7A12 GLY 50 H 0.05 0.38 -0.32 -0.55 8.43 7.99 2kt7A12 GLY 50 HA2 0.03 0.07 0.17 -0.51 4.01 3.77 2kt7A12 GLY 50 HA3 0.02 0.16 0.41 -0.51 4.01 4.08 2kt7A12 ALA 51 H 0.04 -0.06 -0.23 -0.55 8.40 7.60 2kt7A12 ALA 51 HA 0.01 0.22 0.82 -0.75 4.34 4.64 2kt7A12 ALA 51 HB3 0.02 0.03 -0.03 -0.04 1.41 1.38 2kt7A12 GLU 52 H 0.01 0.22 0.08 -0.55 8.60 8.36 2kt7A12 GLU 52 HA 0.02 0.07 0.40 -0.75 4.29 4.03 2kt7A12 GLU 52 HB2 0.02 0.19 0.10 -0.04 2.09 2.36 2kt7A12 GLU 52 HB3 0.02 -0.04 0.01 -0.04 1.99 1.94 2kt7A12 GLU 52 HG2 -0.00 -0.05 0.15 -0.04 2.34 2.40 2kt7A12 GLU 52 HG3 -0.01 0.01 0.15 -0.04 2.34 2.45 2kt7A12 ILE 53 H -0.08 0.18 0.42 -0.55 8.25 8.22 2kt7A12 ILE 53 HA -0.15 0.15 0.73 -0.75 4.18 4.16 2kt7A12 ILE 53 HB -0.75 0.01 0.14 -0.04 1.89 1.25 2kt7A12 ILE 53 HG12 -0.41 -0.08 -0.10 -0.04 1.49 0.87 2kt7A12 ILE 53 HG13 -0.16 -0.04 -0.00 -0.04 1.21 0.97 2kt7A12 ILE 53 HG23 -0.08 0.01 -0.02 -0.04 0.93 0.80 2kt7A12 ILE 53 HD13 -0.66 0.02 -0.33 -0.04 0.88 -0.13 2kt7A12 ALA 54 H -0.08 0.18 -0.47 -0.55 8.40 7.47 2kt7A12 ALA 54 HA -0.16 0.13 0.56 -0.75 4.34 4.11 2kt7A12 ALA 54 HB3 -0.25 0.02 -0.14 -0.04 1.41 0.99 2kt7A12 PRO 55 HA -0.02 -0.00 0.48 -0.51 4.44 4.39 2kt7A12 PRO 55 HB2 -0.07 0.01 0.06 -0.04 2.28 2.24 2kt7A12 PRO 55 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 2kt7A12 PRO 55 HG2 -0.08 0.04 0.08 -0.04 2.03 2.02 2kt7A12 PRO 55 HG3 -0.06 0.04 0.07 -0.04 2.03 2.04 2kt7A12 PRO 55 HD2 -0.15 0.10 0.17 -0.04 3.68 3.76 2kt7A12 PRO 55 HD3 -0.10 0.15 0.15 -0.04 3.65 3.81 2kt7A12 SER 56 H 0.03 0.09 0.26 -0.55 8.46 8.29 2kt7A12 SER 56 HA 0.28 0.12 0.72 -0.75 4.49 4.86 2kt7A12 SER 56 HB2 0.04 -0.04 0.15 -0.04 3.95 4.05 2kt7A12 SER 56 HB3 0.05 0.14 0.01 -0.04 3.93 4.09 2kt7A12 ASP 57 H 0.20 0.51 0.39 -0.55 8.40 8.95 2kt7A12 ASP 57 HA 0.05 0.15 0.73 -0.75 4.63 4.81 2kt7A12 ASP 57 HB2 0.15 0.02 0.13 -0.04 2.71 2.97 2kt7A12 ASP 57 HB3 0.06 -0.05 0.05 -0.04 2.70 2.72 2kt7A12 THR 58 H 0.03 0.19 0.11 -0.55 8.28 8.06 2kt7A12 THR 58 HA 0.01 0.15 0.88 -0.75 4.39 4.67 2kt7A12 THR 58 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 2kt7A12 THR 58 HG23 -0.00 0.00 -0.25 -0.04 1.22 0.93 2kt7A12 LEU 59 H 0.02 0.72 0.20 -0.55 8.37 8.77 2kt7A12 LEU 59 HA 0.05 -0.01 0.55 -0.75 4.35 4.19 2kt7A12 LEU 59 HB2 0.06 0.09 0.19 -0.04 1.64 1.94 2kt7A12 LEU 59 HB3 0.10 -0.04 0.03 -0.04 1.64 1.69 2kt7A12 LEU 59 HG 0.06 0.01 0.01 -0.04 1.64 1.69 2kt7A12 LEU 59 HD13 0.14 -0.01 -0.16 -0.04 0.93 0.86 2kt7A12 LEU 59 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.88 2kt7A12 THR 60 H 0.05 0.10 0.24 -0.55 8.28 8.12 2kt7A12 THR 60 HA 0.06 0.22 0.81 -0.75 4.39 4.72 2kt7A12 THR 60 HB 0.04 0.05 0.02 -0.04 4.32 4.39 2kt7A12 THR 60 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.21 2kt7A12 ASP 61 H 0.08 -0.06 0.02 -0.55 8.40 7.90 2kt7A12 ASP 61 HA 0.09 0.03 0.44 -0.75 4.63 4.44 2kt7A12 ASP 61 HB2 0.11 0.03 -0.04 -0.04 2.71 2.76 2kt7A12 ASP 61 HB3 0.11 0.01 -0.02 -0.04 2.70 2.76 2kt7A12 TYR 62 H 0.17 0.11 0.17 -0.55 8.29 8.18 2kt7A12 TYR 62 HA 0.03 0.14 0.40 -0.75 4.56 4.38 2kt7A12 TYR 62 HB2 -0.05 0.06 0.16 -0.04 3.06 3.19 2kt7A12 TYR 62 HB3 -0.11 -0.07 0.14 -0.04 2.98 2.90 2kt7A12 TYR 62 HD2 -0.32 0.03 -0.02 -0.04 7.15 6.80 2kt7A12 TYR 62 HE2 -0.19 0.08 -0.05 -0.04 6.85 6.64 2kt7A12 HIS 63 H 0.13 0.04 -0.12 -0.55 8.41 7.91 2kt7A12 HIS 63 HA -0.18 0.35 1.00 -0.75 4.63 5.04 2kt7A12 HIS 63 HB2 0.04 -0.07 0.15 -0.04 3.26 3.34 2kt7A12 HIS 63 HB3 -0.05 0.01 0.03 -0.04 3.20 3.16 2kt7A12 HIS 63 HD2 -0.16 0.08 -0.42 -0.04 6.97 6.43 2kt7A12 HIS 63 HE1 0.09 0.00 -0.04 -0.04 7.75 7.76 2kt7A12 TYR 64 H 0.12 0.32 -0.08 -0.55 8.29 8.09 2kt7A12 TYR 64 HA 0.04 -0.01 0.43 -0.75 4.56 4.26 2kt7A12 TYR 64 HB2 0.02 -0.02 -0.04 -0.04 3.06 2.97 2kt7A12 TYR 64 HB3 0.00 0.08 -0.06 -0.04 2.98 2.97 2kt7A12 TYR 64 HD2 -0.03 0.06 -0.22 -0.04 7.15 6.92 2kt7A12 TYR 64 HE2 -0.04 0.31 -0.49 -0.04 6.85 6.59 2kt7A12 VAL 65 H 0.06 0.35 0.24 -0.55 8.24 8.35 2kt7A12 VAL 65 HA -0.04 0.16 1.02 -0.75 4.13 4.51 2kt7A12 VAL 65 HB 0.01 -0.02 0.18 -0.04 2.12 2.24 2kt7A12 VAL 65 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.84 2kt7A12 VAL 65 HG23 -0.08 0.01 -0.13 -0.04 0.95 0.71 2kt7A12 SER 66 H 0.09 0.40 0.13 -0.55 8.46 8.54 2kt7A12 SER 66 HA 0.06 0.09 0.55 -0.75 4.49 4.44 2kt7A12 SER 66 HB2 -0.01 -0.05 0.02 -0.04 3.95 3.87 2kt7A12 SER 66 HB3 0.12 -0.01 -0.05 -0.04 3.93 3.95 2kt7A12 THR 67 H -0.01 0.16 0.14 -0.55 8.28 8.03 2kt7A12 THR 67 HA 0.07 0.22 0.80 -0.75 4.39 4.72 2kt7A12 THR 67 HB 0.02 0.06 -0.05 -0.04 4.32 4.31 2kt7A12 THR 67 HG23 0.03 0.01 -0.22 -0.04 1.22 1.00 2kt7A12 PRO 68 HA 0.08 0.02 0.46 -0.51 4.44 4.48 2kt7A12 PRO 68 HB2 0.19 0.05 0.00 -0.04 2.28 2.48 2kt7A12 PRO 68 HB3 0.27 0.01 0.04 -0.04 2.02 2.29 2kt7A12 PRO 68 HG2 0.10 0.03 0.10 -0.04 2.03 2.21 2kt7A12 PRO 68 HG3 0.14 0.04 0.04 -0.04 2.03 2.22 2kt7A12 PRO 68 HD2 0.08 0.10 0.17 -0.04 3.68 4.00 2kt7A12 PRO 68 HD3 0.23 0.15 0.10 -0.04 3.65 4.09 2kt7A12 LYS 69 H -0.06 0.13 0.19 -0.55 8.42 8.13 2kt7A12 LYS 69 HA -0.11 0.03 0.39 -0.75 4.32 3.87 2kt7A12 LYS 69 HB2 -0.65 -0.02 0.02 -0.04 1.87 1.17 2kt7A12 LYS 69 HB3 -0.32 0.03 -0.06 -0.04 1.79 1.39 2kt7A12 LYS 69 HG2 -0.25 -0.02 0.01 -0.04 1.46 1.15 2kt7A12 LYS 69 HG3 -0.51 0.09 0.09 -0.04 1.46 1.09 2kt7A12 LYS 69 HD2 -0.43 -0.03 0.02 -0.04 1.69 1.20 2kt7A12 LYS 69 HD3 -1.45 0.02 -0.00 -0.04 1.68 0.21 2kt7A12 LYS 69 HE2 -0.33 -0.02 -0.04 -0.04 2.99 2.56 2kt7A12 LYS 69 HE3 -0.21 -0.05 -0.01 -0.04 2.99 2.68 2kt7A12 ASP 70 H -0.08 0.12 0.10 -0.55 8.40 7.99 2kt7A12 ASP 70 HA 0.01 0.11 0.48 -0.75 4.63 4.48 2kt7A12 ASP 70 HB2 -0.01 0.01 0.06 -0.04 2.71 2.72 2kt7A12 ASP 70 HB3 -0.01 0.03 0.11 -0.04 2.70 2.79 2kt7A12 ILE 71 H -0.06 0.33 0.19 -0.55 8.25 8.16 2kt7A12 ILE 71 HA -0.13 0.17 0.64 -0.75 4.18 4.10 2kt7A12 ILE 71 HB -0.17 -0.07 0.06 -0.04 1.89 1.67 2kt7A12 ILE 71 HG12 -0.39 -0.00 -0.18 -0.04 1.49 0.88 2kt7A12 ILE 71 HG13 -0.44 0.23 -0.15 -0.04 1.21 0.81 2kt7A12 ILE 71 HG23 -0.26 0.01 -0.18 -0.04 0.93 0.46 2kt7A12 ILE 71 HD13 -1.12 -0.02 -0.21 -0.04 0.88 -0.51 2kt7A12 PRO 72 HA 0.01 -0.00 0.36 -0.51 4.44 4.30 2kt7A12 PRO 72 HB2 0.00 0.02 0.20 -0.04 2.28 2.47 2kt7A12 PRO 72 HB3 -0.01 0.00 0.10 -0.04 2.02 2.08 2kt7A12 PRO 72 HG2 -0.03 0.02 0.12 -0.04 2.03 2.10 2kt7A12 PRO 72 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 2kt7A12 PRO 72 HD2 -0.06 0.09 0.21 -0.04 3.68 3.87 2kt7A12 PRO 72 HD3 -0.07 0.40 0.39 -0.04 3.65 4.33 2kt7A12 GLY 73 H 0.04 0.18 0.32 -0.55 8.43 8.43 2kt7A12 GLY 73 HA2 0.01 -0.03 0.35 -0.51 4.01 3.82 2kt7A12 GLY 73 HA3 0.06 0.19 0.83 -0.51 4.01 4.58 2kt7A12 TYR 74 H 0.16 0.59 0.12 -0.55 8.29 8.60 2kt7A12 TYR 74 HA 0.05 0.11 1.05 -0.75 4.56 5.02 2kt7A12 TYR 74 HB2 -0.09 0.02 -0.11 -0.04 3.06 2.84 2kt7A12 TYR 74 HB3 0.07 -0.04 -0.15 -0.04 2.98 2.82 2kt7A12 TYR 74 HD2 0.04 -0.04 -0.55 -0.04 7.15 6.56 2kt7A12 TYR 74 HE2 0.02 -0.04 -0.10 -0.04 6.85 6.70 2kt7A12 LYS 75 H 0.17 0.74 0.31 -0.55 8.42 9.09 2kt7A12 LYS 75 HA 0.19 0.16 0.93 -0.75 4.32 4.84 2kt7A12 LYS 75 HB2 0.06 -0.01 0.03 -0.04 1.87 1.91 2kt7A12 LYS 75 HB3 0.07 0.08 -0.07 -0.04 1.79 1.83 2kt7A12 LYS 75 HG2 0.07 0.03 0.02 -0.04 1.46 1.54 2kt7A12 LYS 75 HG3 0.05 -0.04 -0.21 -0.04 1.46 1.23 2kt7A12 LYS 75 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 2kt7A12 LYS 75 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 2kt7A12 LYS 75 HE2 0.01 -0.06 -0.08 -0.04 2.99 2.81 2kt7A12 LYS 75 HE3 0.02 0.00 -0.08 -0.04 2.99 2.89 2kt7A12 LEU 76 H 0.14 0.15 0.12 -0.55 8.37 8.24 2kt7A12 LEU 76 HA -0.41 0.04 0.41 -0.75 4.35 3.64 2kt7A12 LEU 76 HB2 -0.05 0.01 0.05 -0.04 1.64 1.62 2kt7A12 LEU 76 HB3 -0.01 -0.00 0.10 -0.04 1.64 1.68 2kt7A12 LEU 76 HG -0.13 0.01 -0.43 -0.04 1.64 1.04 2kt7A12 LEU 76 HD13 -0.45 0.05 -0.08 -0.04 0.93 0.42 2kt7A12 LEU 76 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 2kt7A12 ARG 77 H -0.15 0.59 0.53 -0.55 8.46 8.88 2kt7A12 ARG 77 HA -0.01 0.09 0.66 -0.75 4.34 4.32 2kt7A12 ARG 77 HB2 0.02 -0.08 -0.07 -0.04 1.90 1.73 2kt7A12 ARG 77 HB3 -0.02 0.07 -0.06 -0.04 1.80 1.74 2kt7A12 ARG 77 HG2 -0.02 0.03 -0.32 -0.04 1.67 1.31 2kt7A12 ARG 77 HG3 -0.00 -0.01 -0.05 -0.04 1.67 1.57 2kt7A12 ARG 77 HD2 0.02 -0.03 -0.07 -0.04 3.22 3.10 2kt7A12 ARG 77 HD3 0.02 -0.02 -0.13 -0.04 3.22 3.04 2kt7A12 GLU 78 H -0.12 0.34 0.25 -0.55 8.60 8.52 2kt7A12 GLU 78 HA -0.08 0.15 0.70 -0.75 4.29 4.30 2kt7A12 GLU 78 HB2 -0.07 0.03 0.01 -0.04 2.09 2.02 2kt7A12 GLU 78 HB3 -0.05 0.09 -0.19 -0.04 1.99 1.80 2kt7A12 GLU 78 HG2 -0.05 -0.08 -0.05 -0.04 2.34 2.12 2kt7A12 GLU 78 HG3 -0.09 -0.00 -0.15 -0.04 2.34 2.05 2kt7A12 ILE 79 H -0.13 0.19 0.13 -0.55 8.25 7.89 2kt7A12 ILE 79 HA -0.57 0.19 0.95 -0.75 4.18 4.00 2kt7A12 ILE 79 HB -0.14 -0.02 0.07 -0.04 1.89 1.75 2kt7A12 ILE 79 HG12 -0.29 0.03 -0.11 -0.04 1.49 1.08 2kt7A12 ILE 79 HG13 -0.11 -0.07 -0.21 -0.04 1.21 0.77 2kt7A12 ILE 79 HG23 -0.36 0.04 -0.14 -0.04 0.93 0.42 2kt7A12 ILE 79 HD13 0.07 0.01 -0.06 -0.04 0.88 0.86 2kt7A12 PRO 80 HA -0.17 0.06 0.44 -0.51 4.44 4.27 2kt7A12 PRO 80 HB2 -0.26 -0.11 -0.02 -0.04 2.28 1.85 2kt7A12 PRO 80 HB3 -0.20 0.12 0.13 -0.04 2.02 2.03 2kt7A12 PRO 80 HG2 -0.23 -0.04 -0.02 -0.04 2.03 1.70 2kt7A12 PRO 80 HG3 -0.21 0.09 -0.02 -0.04 2.03 1.85 2kt7A12 PRO 80 HD2 -0.94 0.05 0.15 -0.04 3.68 2.90 2kt7A12 PRO 80 HD3 -0.44 0.34 0.24 -0.04 3.65 3.74 2kt7A12 HIS 81 H -0.14 0.17 0.20 -0.55 8.41 8.09 2kt7A12 HIS 81 HA -0.04 0.11 0.37 -0.75 4.63 4.31 2kt7A12 HIS 81 HB2 -0.02 0.04 0.10 -0.04 3.26 3.34 2kt7A12 HIS 81 HB3 -0.03 0.03 0.16 -0.04 3.20 3.32 2kt7A12 HIS 81 HD2 0.00 0.04 -0.21 -0.04 6.97 6.76 2kt7A12 HIS 81 HE1 -0.01 0.02 0.03 -0.04 7.75 7.74 2kt7A12 ASN 82 H -0.45 0.00 -0.50 -0.55 8.53 7.05 2kt7A12 ASN 82 HA 0.06 0.26 0.73 -0.75 4.76 5.06 2kt7A12 ASN 82 HB2 0.07 0.04 0.12 -0.04 2.88 3.07 2kt7A12 ASN 82 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.73 2kt7A12 ASN 82 HD21 -0.03 -0.00 -0.02 -0.04 7.03 6.93 2kt7A12 ASN 82 HD22 -0.10 0.06 0.02 -0.04 7.74 7.68 2kt7A12 ALA 83 H -0.04 0.42 -0.44 -0.55 8.40 7.78 2kt7A12 ALA 83 HA 0.13 0.01 0.39 -0.75 4.34 4.11 2kt7A12 ALA 83 HB3 0.02 -0.01 0.01 -0.04 1.41 1.38 2kt7A12 THR 84 H -0.03 0.14 -0.26 -0.55 8.28 7.57 2kt7A12 THR 84 HA -0.27 0.51 0.92 -0.75 4.39 4.80 2kt7A12 THR 84 HB -0.15 -0.06 0.04 -0.04 4.32 4.11 2kt7A12 THR 84 HG23 -0.02 -0.04 -0.14 -0.04 1.22 0.98 2kt7A12 GLY 85 H -0.49 0.21 -0.03 -0.55 8.43 7.57 2kt7A12 GLY 85 HA2 -0.20 -0.01 0.20 -0.51 4.01 3.48 2kt7A12 GLY 85 HA3 -0.33 0.21 0.83 -0.51 4.01 4.21 2kt7A12 ASN 86 H -0.06 0.16 0.14 -0.55 8.53 8.23 2kt7A12 ASN 86 HA -0.33 0.28 0.99 -0.75 4.76 4.95 2kt7A12 ASN 86 HB2 -0.83 0.06 -0.07 -0.04 2.88 2.00 2kt7A12 ASN 86 HB3 -0.08 -0.03 -0.04 -0.04 2.79 2.59 2kt7A12 ASN 86 HD21 0.13 0.03 -0.09 -0.04 7.03 7.05 2kt7A12 ASN 86 HD22 0.06 -0.00 -0.04 -0.04 7.74 7.71 2kt7A12 ILE 87 H -0.47 0.73 0.29 -0.55 8.25 8.25 2kt7A12 ILE 87 HA 0.02 0.02 0.51 -0.75 4.18 3.98 2kt7A12 ILE 87 HB 0.01 -0.05 0.19 -0.04 1.89 2.00 2kt7A12 ILE 87 HG12 -0.05 -0.07 -0.11 -0.04 1.49 1.21 2kt7A12 ILE 87 HG13 0.10 0.26 0.13 -0.04 1.21 1.66 2kt7A12 ILE 87 HG23 0.10 0.02 -0.25 -0.04 0.93 0.76 2kt7A12 ILE 87 HD13 0.08 -0.02 -0.27 -0.04 0.88 0.62 2kt7A12 THR 88 H 0.05 0.30 0.29 -0.55 8.28 8.37 2kt7A12 THR 88 HA -0.00 0.16 0.74 -0.75 4.39 4.53 2kt7A12 THR 88 HB 0.03 -0.03 0.13 -0.04 4.32 4.42 2kt7A12 THR 88 HG23 0.03 0.05 -0.10 -0.04 1.22 1.16 2kt7A12 ASP 89 H 0.09 0.14 -0.05 -0.55 8.40 8.03 2kt7A12 ASP 89 HA 0.25 0.15 0.73 -0.75 4.63 5.01 2kt7A12 ASP 89 HB2 0.07 0.05 -0.24 -0.04 2.71 2.55 2kt7A12 ASP 89 HB3 0.04 -0.02 -0.10 -0.04 2.70 2.58 2kt7A12 THR 90 H 0.09 0.17 0.12 -0.55 8.28 8.11 2kt7A12 THR 90 HA -0.05 0.09 0.82 -0.75 4.39 4.50 2kt7A12 THR 90 HB -0.90 -0.04 -0.03 -0.04 4.32 3.31 2kt7A12 THR 90 HG23 -0.15 0.00 0.06 -0.04 1.22 1.09 2kt7A12 GLY 91 H -0.08 0.18 0.27 -0.55 8.43 8.25 2kt7A12 GLY 91 HA2 -0.06 0.03 0.35 -0.51 4.01 3.82 2kt7A12 GLY 91 HA3 -0.06 0.08 0.55 -0.51 4.01 4.08 2kt7A12 ILE 92 H -0.08 0.26 0.11 -0.55 8.25 7.99 2kt7A12 ILE 92 HA -0.07 0.11 0.65 -0.75 4.18 4.11 2kt7A12 ILE 92 HB -0.26 -0.01 0.09 -0.04 1.89 1.67 2kt7A12 ILE 92 HG12 -0.07 0.01 -0.17 -0.04 1.49 1.22 2kt7A12 ILE 92 HG13 -0.07 0.05 -0.29 -0.04 1.21 0.86 2kt7A12 ILE 92 HG23 -0.22 0.00 -0.19 -0.04 0.93 0.48 2kt7A12 ILE 92 HD13 -0.17 -0.03 -0.04 -0.04 0.88 0.59 2kt7A12 ILE 93 H -0.06 0.18 0.15 -0.55 8.25 7.97 2kt7A12 ILE 93 HA -0.06 0.50 1.10 -0.75 4.18 4.96 2kt7A12 ILE 93 HB -0.04 -0.04 0.11 -0.04 1.89 1.88 2kt7A12 ILE 93 HG12 -0.04 0.02 -0.12 -0.04 1.49 1.31 2kt7A12 ILE 93 HG13 -0.04 0.06 -0.32 -0.04 1.21 0.86 2kt7A12 ILE 93 HG23 -0.04 -0.02 -0.22 -0.04 0.93 0.61 2kt7A12 ILE 93 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.73 2kt7A12 VAL 94 H -0.05 0.71 0.25 -0.55 8.24 8.61 2kt7A12 VAL 94 HA -0.03 0.09 0.81 -0.75 4.13 4.25 2kt7A12 VAL 94 HB 0.04 -0.05 0.09 -0.04 2.12 2.16 2kt7A12 VAL 94 HG13 0.17 -0.01 -0.19 -0.04 0.97 0.89 2kt7A12 VAL 94 HG23 0.09 0.04 -0.17 -0.04 0.95 0.87 2kt7A12 ARG 95 H -0.06 0.17 0.11 -0.55 8.46 8.13 2kt7A12 ARG 95 HA -0.05 0.45 1.08 -0.75 4.34 5.06 2kt7A12 ARG 95 HB2 -0.04 -0.02 0.07 -0.04 1.90 1.87 2kt7A12 ARG 95 HB3 -0.02 -0.00 -0.09 -0.04 1.80 1.65 2kt7A12 ARG 95 HG2 -0.01 0.01 -0.11 -0.04 1.67 1.51 2kt7A12 ARG 95 HG3 -0.03 -0.04 -0.24 -0.04 1.67 1.32 2kt7A12 ARG 95 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.10 2kt7A12 ARG 95 HD3 -0.00 -0.01 -0.09 -0.04 3.22 3.07 2kt7A12 TYR 96 H 0.06 0.53 0.31 -0.55 8.29 8.64 2kt7A12 TYR 96 HA -0.08 0.17 0.93 -0.75 4.56 4.83 2kt7A12 TYR 96 HB2 0.08 -0.01 0.12 -0.04 3.06 3.21 2kt7A12 TYR 96 HB3 -0.02 0.01 -0.04 -0.04 2.98 2.89 2kt7A12 TYR 96 HD2 -0.11 -0.02 -0.18 -0.04 7.15 6.79 2kt7A12 TYR 96 HE2 0.00 0.01 -0.15 -0.04 6.85 6.67 2kt7A12 ILE 97 H -0.12 0.42 0.28 -0.55 8.25 8.28 2kt7A12 ILE 97 HA 0.13 0.42 0.83 -0.75 4.18 4.81 2kt7A12 ILE 97 HB -0.04 -0.15 0.15 -0.04 1.89 1.81 2kt7A12 ILE 97 HG12 -0.06 0.07 -0.04 -0.04 1.49 1.42 2kt7A12 ILE 97 HG13 -0.02 -0.02 -0.07 -0.04 1.21 1.06 2kt7A12 ILE 97 HG23 0.05 0.05 -0.25 -0.04 0.93 0.74 2kt7A12 ILE 97 HD13 0.02 0.02 -0.31 -0.04 0.88 0.57 2kt7A12 TYR 98 H 0.33 0.62 0.38 -0.55 8.29 9.07 2kt7A12 TYR 98 HA 0.13 0.04 1.01 -0.75 4.56 4.99 2kt7A12 TYR 98 HB2 0.20 -0.03 -0.15 -0.04 3.06 3.03 2kt7A12 TYR 98 HB3 0.28 0.05 -0.15 -0.04 2.98 3.11 2kt7A12 TYR 98 HD2 0.15 0.08 -0.45 -0.04 7.15 6.89 2kt7A12 TYR 98 HE2 0.27 0.03 -0.15 -0.04 6.85 6.97 2kt7A12 ASP 99 H 0.22 0.78 0.32 -0.55 8.40 9.18 2kt7A12 ASP 99 HA 0.14 0.06 0.96 -0.75 4.63 5.04 2kt7A12 ASP 99 HB2 0.04 0.03 0.00 -0.04 2.71 2.74 2kt7A12 ASP 99 HB3 0.02 0.02 0.10 -0.04 2.70 2.80 2kt7A12 LYS 100 H -0.10 0.09 0.16 -0.55 8.42 8.02 2kt7A12 LYS 100 HA -1.22 0.18 0.74 -0.75 4.32 3.26 2kt7A12 LYS 100 HB2 -0.44 -0.06 0.12 -0.04 1.87 1.46 2kt7A12 LYS 100 HB3 -0.22 -0.04 0.12 -0.04 1.79 1.61 2kt7A12 LYS 100 HG2 -0.28 0.11 -0.09 -0.04 1.46 1.16 2kt7A12 LYS 100 HG3 -0.79 0.10 0.08 -0.04 1.46 0.81 2kt7A12 LYS 100 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 2kt7A12 LYS 100 HD3 -0.07 -0.05 -0.00 -0.04 1.68 1.52 2kt7A12 LYS 100 HE2 -0.04 0.01 0.02 -0.04 2.99 2.93 2kt7A12 LYS 100 HE3 0.04 0.05 0.02 -0.04 2.99 3.05 2kt7A12 ILE 101 H -0.31 0.67 0.34 -0.55 8.25 8.40 2kt7A12 ILE 101 HA -0.06 0.00 0.35 -0.75 4.18 3.71 2kt7A12 ILE 101 HB -0.06 -0.03 0.02 -0.04 1.89 1.78 2kt7A12 ILE 101 HG12 -0.00 0.01 -0.17 -0.04 1.49 1.28 2kt7A12 ILE 101 HG13 -0.05 0.02 -0.44 -0.04 1.21 0.70 2kt7A12 ILE 101 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.60 2kt7A12 ILE 101 HD13 0.02 0.01 -0.21 -0.04 0.88 0.66 2kt7A12 ILE 102 H -0.04 0.16 0.17 -0.55 8.25 8.00 2kt7A12 ILE 102 HA -0.03 0.10 0.86 -0.75 4.18 4.35 2kt7A12 ILE 102 HB -0.02 -0.00 0.24 -0.04 1.89 2.07 2kt7A12 ILE 102 HG12 -0.04 0.13 0.06 -0.04 1.49 1.60 2kt7A12 ILE 102 HG13 -0.02 -0.03 0.05 -0.04 1.21 1.17 2kt7A12 ILE 102 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.83 2kt7A12 ILE 102 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.70 2kt7A12 ASP 103 H -0.01 0.24 0.03 -0.55 8.40 8.11 2kt7A12 ASP 103 HA 0.01 -0.03 0.37 -0.75 4.63 4.23 2kt7A12 ASP 103 HB2 0.01 0.03 -0.11 -0.04 2.71 2.60 2kt7A12 ASP 103 HB3 0.01 0.33 -0.06 -0.04 2.70 2.94 2kt7A12 VAL 104 H 0.05 0.05 0.15 -0.55 8.24 7.95 2kt7A12 VAL 104 HA 0.07 0.31 0.81 -0.75 4.13 4.57 2kt7A12 VAL 104 HB 0.07 0.08 0.13 -0.04 2.12 2.36 2kt7A12 VAL 104 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 2kt7A12 VAL 104 HG23 0.09 -0.07 -0.02 -0.04 0.95 0.90 2kt7A12 SER 105 H 0.07 0.01 0.01 -0.55 8.46 8.00 2kt7A12 SER 105 HA 0.02 -0.01 0.32 -0.75 4.49 4.07 2kt7A12 SER 105 HB2 0.02 0.30 0.07 -0.04 3.95 4.30 2kt7A12 SER 105 HB3 -0.04 -0.03 0.18 -0.04 3.93 4.00 2kt7A12 TYR 106 H 0.24 -0.04 -0.45 -0.55 8.29 7.49 2kt7A12 TYR 106 HA 0.00 0.24 0.71 -0.75 4.56 4.76 2kt7A12 TYR 106 HB2 -0.00 -0.07 -0.01 -0.04 3.06 2.94 2kt7A12 TYR 106 HB3 0.00 0.02 0.12 -0.04 2.98 3.08 2kt7A12 TYR 106 HD2 0.00 0.09 -0.08 -0.04 7.15 7.12 2kt7A12 TYR 106 HE2 0.00 0.02 0.00 -0.04 6.85 6.83 2kt7A12 VAL 107 H 0.06 -0.04 -0.29 -0.55 8.24 7.42 2kt7A12 VAL 107 HA 0.05 0.24 0.68 -0.75 4.13 4.34 2kt7A12 VAL 107 HB 0.02 0.06 0.03 -0.04 2.12 2.19 2kt7A12 VAL 107 HG13 0.04 0.01 -0.02 -0.04 0.97 0.96 2kt7A12 VAL 107 HG23 0.02 -0.07 -0.01 -0.04 0.95 0.84 2kt7A12 ASP 108 H 0.02 0.21 0.10 -0.55 8.40 8.18 2kt7A12 ASP 108 HA 0.00 0.13 0.30 -0.75 4.63 4.31 2kt7A12 ASP 108 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 2kt7A12 ASP 108 HB3 0.00 0.05 0.15 -0.04 2.70 2.87 2kt7A12 GLU 109 H 0.01 0.04 -0.86 -0.55 8.60 7.24 2kt7A12 GLU 109 HA -0.00 0.27 0.83 -0.75 4.29 4.64 2kt7A12 GLU 109 HB2 0.00 -0.02 -0.13 -0.04 2.09 1.90 2kt7A12 GLU 109 HB3 0.00 -0.06 -0.07 -0.04 1.99 1.82 2kt7A12 GLU 109 HG2 -0.00 0.03 -0.05 -0.04 2.34 2.28 2kt7A12 GLU 109 HG3 -0.00 0.05 0.06 -0.04 2.34 2.41 2kt7A12 THR 110 H -0.00 0.07 -0.03 -0.55 8.28 7.77 2kt7A12 THR 110 HA -0.00 0.14 0.45 -0.75 4.39 4.22 2kt7A12 THR 110 HB -0.01 0.05 0.01 -0.04 4.32 4.34 2kt7A12 THR 110 HG23 0.00 -0.03 0.02 -0.04 1.22 1.18 2kt7A12 GLY 111 H -0.02 0.10 -0.11 -0.55 8.43 7.85 2kt7A12 GLY 111 HA2 -0.01 0.11 0.19 -0.51 4.01 3.79 2kt7A12 GLY 111 HA3 -0.01 0.08 0.28 -0.51 4.01 3.84 2kt7A12 LYS 112 H -0.03 0.17 0.03 -0.55 8.42 8.04 2kt7A12 LYS 112 HA -0.05 0.06 0.39 -0.75 4.32 3.98 2kt7A12 LYS 112 HB2 -0.04 -0.03 -0.15 -0.04 1.87 1.60 2kt7A12 LYS 112 HB3 -0.07 0.07 0.01 -0.04 1.79 1.76 2kt7A12 LYS 112 HG2 -0.06 -0.21 -0.04 -0.04 1.46 1.11 2kt7A12 LYS 112 HG3 -0.11 0.12 -0.00 -0.04 1.46 1.43 2kt7A12 LYS 112 HD2 -0.07 -0.06 0.10 -0.04 1.69 1.62 2kt7A12 LYS 112 HD3 -0.12 0.11 0.09 -0.04 1.68 1.71 2kt7A12 LYS 112 HE2 -0.21 0.03 0.02 -0.04 2.99 2.78 2kt7A12 LYS 112 HE3 -0.10 -0.01 0.02 -0.04 2.99 2.86 2kt7A12 ASP 113 H -0.02 0.29 0.44 -0.55 8.40 8.56 2kt7A12 ASP 113 HA -0.02 0.20 0.87 -0.75 4.63 4.94 2kt7A12 ASP 113 HB2 -0.02 -0.04 -0.12 -0.04 2.71 2.49 2kt7A12 ASP 113 HB3 -0.02 -0.02 0.06 -0.04 2.70 2.69 2kt7A12 LEU 114 H -0.01 0.45 -0.02 -0.55 8.37 8.25 2kt7A12 LEU 114 HA -0.00 0.16 0.71 -0.75 4.35 4.46 2kt7A12 LEU 114 HB2 -0.01 0.04 -0.10 -0.04 1.64 1.53 2kt7A12 LEU 114 HB3 -0.00 -0.04 0.11 -0.04 1.64 1.66 2kt7A12 LEU 114 HG -0.01 0.06 0.07 -0.04 1.64 1.72 2kt7A12 LEU 114 HD13 -0.01 -0.03 -0.30 -0.04 0.93 0.54 2kt7A12 LEU 114 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.76 2kt7A12 LEU 115 H -0.00 0.13 0.07 -0.55 8.37 8.02 2kt7A12 LEU 115 HA 0.00 0.24 0.86 -0.75 4.35 4.69 2kt7A12 LEU 115 HB2 -0.00 -0.03 0.14 -0.04 1.64 1.70 2kt7A12 LEU 115 HB3 0.00 0.02 -0.07 -0.04 1.64 1.56 2kt7A12 LEU 115 HG 0.00 -0.02 -0.07 -0.04 1.64 1.51 2kt7A12 LEU 115 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 2kt7A12 LEU 115 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 2kt7A12 PRO 116 HA -0.00 0.12 0.47 -0.51 4.44 4.51 2kt7A12 PRO 116 HB2 -0.00 -0.01 -0.00 -0.04 2.28 2.22 2kt7A12 PRO 116 HB3 -0.01 0.02 0.03 -0.04 2.02 2.02 2kt7A12 PRO 116 HG2 0.00 -0.02 0.10 -0.04 2.03 2.07 2kt7A12 PRO 116 HG3 -0.00 0.05 0.02 -0.04 2.03 2.05 2kt7A12 PRO 116 HD2 0.00 0.07 0.17 -0.04 3.68 3.89 2kt7A12 PRO 116 HD3 -0.00 0.28 -0.04 -0.04 3.65 3.84 2kt7A12 VAL 117 H -0.00 0.25 0.17 -0.55 8.24 8.11 2kt7A12 VAL 117 HA -0.00 0.06 0.41 -0.75 4.13 3.84 2kt7A12 VAL 117 HB -0.01 -0.01 0.25 -0.04 2.12 2.32 2kt7A12 VAL 117 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.92 2kt7A12 VAL 117 HG23 -0.01 0.03 0.09 -0.04 0.95 1.02 2kt7A12 VAL 118 H 0.00 0.51 0.34 -0.55 8.24 8.54 2kt7A12 VAL 118 HA -0.00 0.19 0.75 -0.75 4.13 4.32 2kt7A12 VAL 118 HB 0.00 -0.16 0.14 -0.04 2.12 2.06 2kt7A12 VAL 118 HG13 -0.00 -0.00 -0.23 -0.04 0.97 0.69 2kt7A12 VAL 118 HG23 0.00 0.07 -0.15 -0.04 0.95 0.83 2kt7A12 GLU 119 H 0.00 0.15 0.09 -0.55 8.60 8.30 2kt7A12 GLU 119 HA 0.00 0.12 0.60 -0.75 4.29 4.25 2kt7A12 GLU 119 HB2 0.00 0.01 0.24 -0.04 2.09 2.30 2kt7A12 GLU 119 HB3 0.00 -0.03 0.16 -0.04 1.99 2.07 2kt7A12 GLU 119 HG2 -0.00 0.02 0.06 -0.04 2.34 2.38 2kt7A12 GLU 119 HG3 0.00 0.04 0.04 -0.04 2.34 2.38 2kt7A12 ILE 120 H 0.01 0.48 0.21 -0.55 8.25 8.40 2kt7A12 ILE 120 HA 0.01 0.11 0.62 -0.75 4.18 4.16 2kt7A12 ILE 120 HB 0.03 0.02 0.15 -0.04 1.89 2.05 2kt7A12 ILE 120 HG12 0.01 -0.01 -0.11 -0.04 1.49 1.33 2kt7A12 ILE 120 HG13 0.01 0.22 -0.06 -0.04 1.21 1.35 2kt7A12 ILE 120 HG23 0.02 -0.01 0.04 -0.04 0.93 0.94 2kt7A12 ILE 120 HD13 0.02 0.04 -0.01 -0.04 0.88 0.88 2kt7A12 ILE 121 H 0.00 0.31 -0.60 -0.55 8.25 7.41 2kt7A12 ILE 121 HA -0.00 0.07 0.24 -0.75 4.18 3.73 2kt7A12 ILE 121 HB -0.00 0.08 0.03 -0.04 1.89 1.95 2kt7A12 ILE 121 HG12 0.00 0.03 0.06 -0.04 1.49 1.54 2kt7A12 ILE 121 HG13 -0.00 0.09 0.01 -0.04 1.21 1.27 2kt7A12 ILE 121 HG23 -0.00 -0.03 -0.03 -0.04 0.93 0.83 2kt7A12 ILE 121 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 2kt7A12 ASN 122 H 0.00 0.02 -0.11 -0.55 8.53 7.90 2kt7A12 ASN 122 HA 0.00 0.00 0.25 -0.75 4.76 4.26 2kt7A12 ASN 122 HB2 0.00 0.27 -0.18 -0.04 2.88 2.93 2kt7A12 ASN 122 HB3 0.00 -0.34 0.10 -0.04 2.79 2.51 2kt7A12 ASN 122 HD21 0.01 0.36 -0.52 -0.04 7.03 6.83 2kt7A12 ASN 122 HD22 0.01 -0.02 -0.15 -0.04 7.74 7.55 2kt7A12 SER 123 H 0.00 -0.05 0.06 -0.55 8.46 7.92 2kt7A12 SER 123 HA -0.00 0.29 0.76 -0.75 4.49 4.78 2kt7A12 SER 123 HB2 -0.00 0.10 -0.14 -0.04 3.95 3.86 2kt7A12 SER 123 HB3 0.00 -0.15 0.12 -0.04 3.93 3.86 2kt7A12 GLU 124 H 0.00 0.09 0.16 -0.55 8.60 8.30 2kt7A12 GLU 124 HA 0.00 0.17 0.35 -0.75 4.29 4.06 2kt7A12 GLU 124 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 2kt7A12 GLU 124 HB3 0.00 -0.10 0.22 -0.04 1.99 2.07 2kt7A12 GLU 124 HG2 0.00 0.03 -0.14 -0.04 2.34 2.18 2kt7A12 GLU 124 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 2kt7A12 ALA 125 H 0.00 0.07 0.07 -0.55 8.40 8.00 2kt7A12 ALA 125 HA 0.00 0.18 0.45 -0.75 4.34 4.22 2kt7A12 ALA 125 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2kt7A12 ALA 126 H -0.00 0.15 -1.06 -0.55 8.40 6.94 2kt7A12 ALA 126 HA -0.00 0.10 0.39 -0.75 4.34 4.06 2kt7A12 ALA 126 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 2kt7A12 VAL 127 H -0.00 0.18 -0.53 -0.55 8.24 7.33 2kt7A12 VAL 127 HA -0.02 0.16 0.57 -0.75 4.13 4.08 2kt7A12 VAL 127 HB -0.01 -0.01 0.16 -0.04 2.12 2.22 2kt7A12 VAL 127 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.92 2kt7A12 VAL 127 HG23 0.00 0.04 -0.01 -0.04 0.95 0.93 2kt7A12 LEU 128 H -0.01 0.14 -0.47 -0.55 8.37 7.49 2kt7A12 LEU 128 HA 0.03 0.12 0.51 -0.75 4.35 4.25 2kt7A12 LEU 128 HB2 0.03 -0.04 -0.01 -0.04 1.64 1.57 2kt7A12 LEU 128 HB3 0.06 0.05 -0.03 -0.04 1.64 1.68 2kt7A12 LEU 128 HG 0.01 0.08 -0.00 -0.04 1.64 1.69 2kt7A12 LEU 128 HD13 0.03 -0.02 0.01 -0.04 0.93 0.91 2kt7A12 LEU 128 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 2kt7A12 GLU 129 H -0.06 0.08 -0.15 -0.55 8.60 7.93 2kt7A12 GLU 129 HA -0.22 -0.03 0.37 -0.75 4.29 3.65 2kt7A12 GLU 129 HB2 -0.16 0.04 -0.07 -0.04 2.09 1.86 2kt7A12 GLU 129 HB3 -0.33 0.31 0.37 -0.04 1.99 2.30 2kt7A12 GLU 129 HG2 -0.36 -0.50 -0.13 -0.04 2.34 1.32 2kt7A12 GLU 129 HG3 -0.21 0.01 0.04 -0.04 2.34 2.14 2kt7A12 HIS 130 H -0.48 0.13 0.07 -0.55 8.41 7.58 2kt7A12 HIS 130 HA 0.13 0.18 0.39 -0.75 4.63 4.58 2kt7A12 HIS 130 HB2 0.10 0.06 0.08 -0.04 3.26 3.46 2kt7A12 HIS 130 HB3 0.06 0.02 0.05 -0.04 3.20 3.29 2kt7A12 HIS 130 HD2 0.13 -0.21 -0.25 -0.04 6.97 6.59 2kt7A12 HIS 130 HE1 -0.00 0.04 0.00 -0.04 7.75 7.74 2kt7A12 HIS 131 H -0.03 -0.03 -0.58 -0.55 8.41 7.23 2kt7A12 HIS 131 HA 0.12 -0.05 0.18 -0.75 4.63 4.12 2kt7A12 HIS 131 HB2 0.04 0.15 -0.19 -0.04 3.26 3.22 2kt7A12 HIS 131 HB3 0.00 -0.02 0.09 -0.04 3.20 3.23 2kt7A12 HIS 131 HD2 -0.23 -0.05 -0.01 -0.04 6.97 6.63 2kt7A12 HIS 131 HE1 -0.03 0.18 0.11 -0.04 7.75 7.97 2kt7A12 HIS 132 H 0.43 -0.03 -0.17 -0.55 8.41 8.08 2kt7A12 HIS 132 HA 0.09 0.22 0.50 -0.75 4.63 4.69 2kt7A12 HIS 132 HB2 -0.04 -0.00 -0.01 -0.04 3.26 3.17 2kt7A12 HIS 132 HB3 0.15 -0.14 0.12 -0.04 3.20 3.29 2kt7A12 HIS 132 HD2 0.10 -0.01 -0.16 -0.04 6.97 6.85 2kt7A12 HIS 132 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.66 2kt7A12 HIS 133 H 0.37 0.07 -0.04 -0.55 8.41 8.28 2kt7A12 HIS 133 HA 0.09 0.24 0.83 -0.75 4.63 5.04 2kt7A12 HIS 133 HB2 0.19 0.03 -0.07 -0.04 3.26 3.37 2kt7A12 HIS 133 HB3 0.14 -0.03 0.15 -0.04 3.20 3.42 2kt7A12 HIS 133 HD2 0.03 0.02 -0.03 -0.04 6.97 6.95 2kt7A12 HIS 133 HE1 -0.06 0.19 -0.10 -0.04 7.75 7.74 2kt7A12 HIS 134 H 0.07 0.28 -0.15 -0.55 8.41 8.06 2kt7A12 HIS 134 HA 0.05 0.06 0.56 -0.75 4.63 4.54 2kt7A12 HIS 134 HB2 0.06 -0.02 -0.04 -0.04 3.26 3.23 2kt7A12 HIS 134 HB3 0.03 0.04 0.09 -0.04 3.20 3.32 2kt7A12 HIS 134 HD2 -0.03 -0.05 -0.04 -0.04 6.97 6.81 2kt7A12 HIS 134 HE1 0.01 0.00 -0.04 -0.04 7.75 7.68 2kt7A12 HIS 135 H -0.11 0.18 0.10 -0.55 8.41 8.05 2kt7A12 HIS 135 HA -0.08 0.04 0.18 -0.75 4.63 4.01 2kt7A12 HIS 135 HB2 -0.14 -0.04 -0.12 -0.04 3.26 2.92 2kt7A12 HIS 135 HB3 -0.06 0.29 0.21 -0.04 3.20 3.59 2kt7A12 HIS 135 HD2 -0.01 0.02 0.03 -0.04 6.97 6.96 2kt7A12 HIS 135 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70