============================================================================= 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. TYR 6 0.840 4.354 -8.241 -3.730 -99.200 -91.000 HIS 10 0.900 -4.356 -7.107 4.130 -99.200 -91.000 TRP 12 1.040 -0.132 -3.332 -4.631 -99.200 -91.000 TRP6 12 1.020 0.626 -1.350 -5.742 -99.200 -91.000 HIS 27 0.900 -5.125 -13.124 1.270 -99.200 -91.000 TYR 37 0.840 -12.656 8.771 3.038 -99.200 -91.000 TYR 66 0.840 -1.511 -1.584 10.459 -99.200 -91.000 TRP 96 1.040 -2.051 5.220 -7.646 -99.200 -91.000 TRP6 96 1.020 -1.127 7.216 -6.672 -99.200 -91.000 PHE 98 1.000 0.995 5.479 1.569 -99.200 -91.000 TYR 117 0.840 1.392 -10.929 -1.654 -99.200 -91.000 PHE 120 1.000 1.214 -13.488 6.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ka7A12 MET 1 HA -0.01 0.00 0.22 -0.75 4.52 3.97 2ka7A12 MET 1 HB2 -0.01 -0.05 -0.00 -0.04 2.15 2.05 2ka7A12 MET 1 HB3 -0.01 0.08 0.12 -0.04 2.03 2.18 2ka7A12 MET 1 HG2 -0.01 -0.04 0.07 -0.04 2.63 2.61 2ka7A12 MET 1 HG3 -0.01 -0.01 0.08 -0.04 2.56 2.59 2ka7A12 MET 1 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.06 2ka7A12 LYS 2 H -0.02 0.43 0.34 -0.55 8.42 8.62 2ka7A12 LYS 2 HA -0.02 -0.02 0.49 -0.75 4.32 4.02 2ka7A12 LYS 2 HB2 -0.01 0.16 0.25 -0.04 1.87 2.23 2ka7A12 LYS 2 HB3 -0.02 -0.09 0.19 -0.04 1.79 1.84 2ka7A12 LYS 2 HG2 -0.02 -0.07 0.08 -0.04 1.46 1.41 2ka7A12 LYS 2 HG3 -0.02 0.02 -0.12 -0.04 1.46 1.30 2ka7A12 LYS 2 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.65 2ka7A12 LYS 2 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 2ka7A12 LYS 2 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 2ka7A12 LYS 2 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2ka7A12 MET 3 H -0.02 0.56 0.27 -0.55 8.47 8.73 2ka7A12 MET 3 HA -0.00 0.17 0.83 -0.75 4.52 4.77 2ka7A12 MET 3 HB2 -0.01 0.14 -0.15 -0.04 2.15 2.10 2ka7A12 MET 3 HB3 -0.02 -0.09 -0.03 -0.04 2.03 1.86 2ka7A12 MET 3 HG2 -0.01 -0.10 -0.25 -0.04 2.63 2.22 2ka7A12 MET 3 HG3 0.01 0.03 -0.00 -0.04 2.56 2.56 2ka7A12 MET 3 HE3 0.00 0.03 -0.08 -0.04 2.10 2.01 2ka7A12 LYS 4 H -0.00 0.23 0.12 -0.55 8.42 8.21 2ka7A12 LYS 4 HA -0.09 0.19 0.43 -0.75 4.32 4.10 2ka7A12 LYS 4 HB2 -0.06 -0.00 0.28 -0.04 1.87 2.06 2ka7A12 LYS 4 HB3 -0.04 -0.07 0.09 -0.04 1.79 1.73 2ka7A12 LYS 4 HG2 -0.29 -0.10 -0.11 -0.04 1.46 0.92 2ka7A12 LYS 4 HG3 -0.46 0.16 0.02 -0.04 1.46 1.13 2ka7A12 LYS 4 HD2 -0.18 -0.06 -0.08 -0.04 1.69 1.32 2ka7A12 LYS 4 HD3 -0.05 -0.01 -0.14 -0.04 1.68 1.44 2ka7A12 LYS 4 HE2 -0.07 0.00 -0.04 -0.04 2.99 2.84 2ka7A12 LYS 4 HE3 0.05 -0.04 -0.03 -0.04 2.99 2.94 2ka7A12 LYS 5 H -0.15 0.21 0.15 -0.55 8.42 8.07 2ka7A12 LYS 5 HA 0.06 0.17 0.77 -0.75 4.32 4.57 2ka7A12 LYS 5 HB2 -0.04 -0.10 0.03 -0.04 1.87 1.72 2ka7A12 LYS 5 HB3 0.03 0.06 0.11 -0.04 1.79 1.95 2ka7A12 LYS 5 HG2 0.03 -0.10 -0.34 -0.04 1.46 1.01 2ka7A12 LYS 5 HG3 0.01 -0.03 -0.24 -0.04 1.46 1.16 2ka7A12 LYS 5 HD2 0.06 0.22 -0.32 -0.04 1.69 1.60 2ka7A12 LYS 5 HD3 0.12 0.05 -0.20 -0.04 1.68 1.61 2ka7A12 LYS 5 HE2 0.06 -0.00 -0.05 -0.04 2.99 2.95 2ka7A12 LYS 5 HE3 0.07 -0.11 -0.00 -0.04 2.99 2.91 2ka7A12 TYR 6 H 0.17 0.50 0.30 -0.55 8.29 8.70 2ka7A12 TYR 6 HA -0.06 0.19 0.91 -0.75 4.56 4.84 2ka7A12 TYR 6 HB2 0.05 0.02 -0.03 -0.04 3.06 3.06 2ka7A12 TYR 6 HB3 -0.34 0.03 0.10 -0.04 2.98 2.74 2ka7A12 TYR 6 HD2 -0.28 0.10 -0.21 -0.04 7.15 6.72 2ka7A12 TYR 6 HE2 -0.03 0.00 -0.08 -0.04 6.85 6.70 2ka7A12 THR 7 H 0.10 0.40 0.32 -0.55 8.28 8.55 2ka7A12 THR 7 HA 0.02 0.18 0.95 -0.75 4.39 4.79 2ka7A12 THR 7 HB -0.03 -0.02 0.14 -0.04 4.32 4.37 2ka7A12 THR 7 HG23 -0.02 0.06 -0.18 -0.04 1.22 1.04 2ka7A12 LYS 8 H -0.09 0.22 0.19 -0.55 8.42 8.20 2ka7A12 LYS 8 HA 0.06 0.12 0.55 -0.75 4.32 4.29 2ka7A12 LYS 8 HB2 -0.19 0.02 0.10 -0.04 1.87 1.76 2ka7A12 LYS 8 HB3 -0.13 0.06 0.12 -0.04 1.79 1.81 2ka7A12 LYS 8 HG2 -1.77 0.06 0.07 -0.04 1.46 -0.23 2ka7A12 LYS 8 HG3 -1.09 -0.03 0.05 -0.04 1.46 0.35 2ka7A12 LYS 8 HD2 -0.29 0.02 0.05 -0.04 1.69 1.43 2ka7A12 LYS 8 HD3 -0.44 0.03 0.04 -0.04 1.68 1.27 2ka7A12 LYS 8 HE2 -0.23 -0.02 0.09 -0.04 2.99 2.79 2ka7A12 LYS 8 HE3 -0.19 -0.09 0.16 -0.04 2.99 2.83 2ka7A12 THR 9 H -0.02 0.05 -0.34 -0.55 8.28 7.41 2ka7A12 THR 9 HA -0.27 0.23 0.69 -0.75 4.39 4.30 2ka7A12 THR 9 HB 0.08 0.05 0.13 -0.04 4.32 4.54 2ka7A12 THR 9 HG23 -0.05 0.00 -0.06 -0.04 1.22 1.07 2ka7A12 HIS 10 H 0.11 0.23 -0.91 -0.55 8.41 7.29 2ka7A12 HIS 10 HA 0.33 0.07 0.28 -0.75 4.63 4.56 2ka7A12 HIS 10 HB2 0.27 -0.18 0.06 -0.04 3.26 3.38 2ka7A12 HIS 10 HB3 0.27 0.08 -0.03 -0.04 3.20 3.47 2ka7A12 HIS 10 HD2 0.23 0.10 -0.09 -0.04 6.97 7.16 2ka7A12 HIS 10 HE1 0.11 -0.01 -0.08 -0.04 7.75 7.72 2ka7A12 GLU 11 H 0.11 0.21 0.02 -0.55 8.60 8.38 2ka7A12 GLU 11 HA -0.05 0.18 0.97 -0.75 4.29 4.63 2ka7A12 GLU 11 HB2 -0.03 -0.15 -0.33 -0.04 2.09 1.53 2ka7A12 GLU 11 HB3 -0.11 -0.01 -0.13 -0.04 1.99 1.70 2ka7A12 GLU 11 HG2 -0.17 0.08 -0.16 -0.04 2.34 2.04 2ka7A12 GLU 11 HG3 -0.03 0.23 -0.22 -0.04 2.34 2.28 2ka7A12 TRP 12 H -0.50 0.74 0.31 -0.55 7.97 7.97 2ka7A12 TRP 12 HA -0.45 0.18 0.92 -0.75 4.62 4.52 2ka7A12 TRP 12 HB2 -0.34 0.04 -0.01 -0.04 3.23 2.87 2ka7A12 TRP 12 HB3 0.01 -0.07 -0.10 -0.04 3.23 3.03 2ka7A12 TRP 12 HD1 0.05 -0.15 -0.57 -0.04 7.22 6.51 2ka7A12 TRP 12 HE1 0.05 0.50 -0.25 -0.04 10.20 10.46 2ka7A12 TRP 12 HE3 -0.16 0.03 -0.52 -0.04 7.59 6.90 2ka7A12 TRP 12 HZ2 0.10 0.18 -0.06 -0.04 7.44 7.62 2ka7A12 TRP 12 HZ3 -0.11 -0.06 -0.16 -0.04 7.13 6.76 2ka7A12 TRP 12 HH2 0.03 0.01 -0.19 -0.04 7.19 6.99 2ka7A12 VAL 13 H -0.24 0.60 0.29 -0.55 8.24 8.34 2ka7A12 VAL 13 HA -0.21 0.31 0.88 -0.75 4.13 4.36 2ka7A12 VAL 13 HB -0.14 -0.09 0.01 -0.04 2.12 1.85 2ka7A12 VAL 13 HG13 -0.12 -0.02 -0.20 -0.04 0.97 0.59 2ka7A12 VAL 13 HG23 -0.17 0.03 -0.34 -0.04 0.95 0.43 2ka7A12 SER 14 H 0.00 0.63 0.30 -0.55 8.46 8.85 2ka7A12 SER 14 HA 0.03 0.23 0.81 -0.75 4.49 4.80 2ka7A12 SER 14 HB2 0.35 0.08 0.18 -0.04 3.95 4.52 2ka7A12 SER 14 HB3 0.06 -0.06 0.17 -0.04 3.93 4.06 2ka7A12 ILE 15 H -0.03 0.76 0.32 -0.55 8.25 8.75 2ka7A12 ILE 15 HA -0.03 0.26 0.78 -0.75 4.18 4.43 2ka7A12 ILE 15 HB -0.03 0.05 0.04 -0.04 1.89 1.91 2ka7A12 ILE 15 HG12 -0.03 0.02 -0.37 -0.04 1.49 1.06 2ka7A12 ILE 15 HG13 -0.04 -0.12 -0.43 -0.04 1.21 0.57 2ka7A12 ILE 15 HG23 -0.02 -0.01 -0.20 -0.04 0.93 0.67 2ka7A12 ILE 15 HD13 -0.04 -0.00 -0.19 -0.04 0.88 0.61 2ka7A12 GLU 16 H -0.04 0.33 0.28 -0.55 8.60 8.62 2ka7A12 GLU 16 HA -0.03 0.11 0.82 -0.75 4.29 4.45 2ka7A12 GLU 16 HB2 -0.03 0.05 0.09 -0.04 2.09 2.15 2ka7A12 GLU 16 HB3 -0.04 0.06 0.09 -0.04 1.99 2.05 2ka7A12 GLU 16 HG2 -0.05 0.16 0.25 -0.04 2.34 2.66 2ka7A12 GLU 16 HG3 -0.04 -0.17 0.19 -0.04 2.34 2.28 2ka7A12 ASP 17 H -0.03 -0.01 0.14 -0.55 8.40 7.96 2ka7A12 ASP 17 HA -0.02 0.26 0.80 -0.75 4.63 4.92 2ka7A12 ASP 17 HB2 -0.02 -0.05 0.13 -0.04 2.71 2.73 2ka7A12 ASP 17 HB3 -0.01 0.03 0.10 -0.04 2.70 2.78 2ka7A12 LYS 18 H -0.02 0.07 0.19 -0.55 8.42 8.11 2ka7A12 LYS 18 HA -0.01 0.25 0.81 -0.75 4.32 4.62 2ka7A12 LYS 18 HB2 -0.01 -0.00 0.04 -0.04 1.87 1.85 2ka7A12 LYS 18 HB3 -0.00 0.03 0.16 -0.04 1.79 1.94 2ka7A12 LYS 18 HG2 -0.01 0.11 -0.13 -0.04 1.46 1.39 2ka7A12 LYS 18 HG3 -0.01 -0.07 -0.15 -0.04 1.46 1.19 2ka7A12 LYS 18 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 2ka7A12 LYS 18 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.66 2ka7A12 LYS 18 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 2ka7A12 LYS 18 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2ka7A12 VAL 19 H -0.02 0.06 0.13 -0.55 8.24 7.86 2ka7A12 VAL 19 HA -0.01 0.27 1.00 -0.75 4.13 4.64 2ka7A12 VAL 19 HB -0.03 -0.08 0.01 -0.04 2.12 1.97 2ka7A12 VAL 19 HG13 -0.02 0.02 -0.27 -0.04 0.97 0.66 2ka7A12 VAL 19 HG23 -0.00 -0.00 -0.28 -0.04 0.95 0.62 2ka7A12 ALA 20 H -0.02 0.73 0.27 -0.55 8.40 8.83 2ka7A12 ALA 20 HA -0.05 0.35 0.63 -0.75 4.34 4.52 2ka7A12 ALA 20 HB3 -0.08 -0.02 -0.15 -0.04 1.41 1.12 2ka7A12 THR 21 H -0.06 0.53 0.29 -0.55 8.28 8.49 2ka7A12 THR 21 HA -0.15 0.16 0.95 -0.75 4.39 4.59 2ka7A12 THR 21 HB 0.16 -0.04 0.12 -0.04 4.32 4.52 2ka7A12 THR 21 HG23 -0.09 0.02 -0.09 -0.04 1.22 1.02 2ka7A12 VAL 22 H -0.43 0.72 0.37 -0.55 8.24 8.35 2ka7A12 VAL 22 HA -0.72 0.24 0.91 -0.75 4.13 3.80 2ka7A12 VAL 22 HB -1.68 -0.05 0.12 -0.04 2.12 0.47 2ka7A12 VAL 22 HG13 -0.55 0.00 -0.15 -0.04 0.97 0.23 2ka7A12 VAL 22 HG23 -0.57 0.00 -0.17 -0.04 0.95 0.17 2ka7A12 GLY 23 H -1.50 0.63 0.35 -0.55 8.43 7.36 2ka7A12 GLY 23 HA2 -0.43 0.04 0.36 -0.51 4.01 3.46 2ka7A12 GLY 23 HA3 -0.69 0.19 0.53 -0.51 4.01 3.53 2ka7A12 ILE 24 H -0.05 0.24 0.22 -0.55 8.25 8.11 2ka7A12 ILE 24 HA -0.02 0.13 1.06 -0.75 4.18 4.60 2ka7A12 ILE 24 HB 0.22 0.14 0.27 -0.04 1.89 2.48 2ka7A12 ILE 24 HG12 0.08 -0.01 0.11 -0.04 1.49 1.63 2ka7A12 ILE 24 HG13 0.15 0.07 -0.12 -0.04 1.21 1.27 2ka7A12 ILE 24 HG23 0.03 -0.01 -0.00 -0.04 0.93 0.91 2ka7A12 ILE 24 HD13 0.08 -0.00 -0.08 -0.04 0.88 0.84 2ka7A12 THR 25 H 0.30 0.58 0.13 -0.55 8.28 8.74 2ka7A12 THR 25 HA 0.47 0.18 0.52 -0.75 4.39 4.80 2ka7A12 THR 25 HB 0.36 -0.07 0.05 -0.04 4.32 4.62 2ka7A12 THR 25 HG23 0.18 0.02 -0.35 -0.04 1.22 1.02 2ka7A12 ASN 26 H 0.21 0.17 0.10 -0.55 8.53 8.47 2ka7A12 ASN 26 HA 0.12 0.18 0.48 -0.75 4.76 4.78 2ka7A12 ASN 26 HB2 0.08 0.11 0.10 -0.04 2.88 3.13 2ka7A12 ASN 26 HB3 0.11 -0.00 0.15 -0.04 2.79 3.01 2ka7A12 ASN 26 HD21 0.05 0.04 -0.11 -0.04 7.03 6.96 2ka7A12 ASN 26 HD22 0.07 0.03 -0.13 -0.04 7.74 7.67 2ka7A12 HIS 27 H 0.30 0.07 -0.18 -0.55 8.41 8.06 2ka7A12 HIS 27 HA 0.03 0.10 0.27 -0.75 4.63 4.28 2ka7A12 HIS 27 HB2 0.13 -0.03 0.07 -0.04 3.26 3.40 2ka7A12 HIS 27 HB3 0.20 -0.01 -0.03 -0.04 3.20 3.31 2ka7A12 HIS 27 HD2 0.01 0.00 -0.11 -0.04 6.97 6.83 2ka7A12 HIS 27 HE1 -0.08 0.08 0.14 -0.04 7.75 7.85 2ka7A12 ALA 28 H 0.16 0.30 -0.68 -0.55 8.40 7.63 2ka7A12 ALA 28 HA -0.31 0.11 0.54 -0.75 4.34 3.93 2ka7A12 ALA 28 HB3 0.15 0.04 0.10 -0.04 1.41 1.66 2ka7A12 GLN 29 H 0.07 0.38 0.07 -0.55 8.47 8.44 2ka7A12 GLN 29 HA 0.01 -0.01 0.49 -0.75 4.36 4.09 2ka7A12 GLN 29 HB2 0.03 -0.06 -0.01 -0.04 2.15 2.07 2ka7A12 GLN 29 HB3 0.06 0.09 -0.01 -0.04 2.02 2.11 2ka7A12 GLN 29 HG2 0.07 0.23 0.20 -0.04 2.40 2.85 2ka7A12 GLN 29 HG3 0.07 -0.02 0.24 -0.04 2.39 2.64 2ka7A12 GLN 29 HE21 0.03 0.46 0.13 -0.04 6.97 7.55 2ka7A12 GLN 29 HE22 0.01 -0.07 -0.08 -0.04 7.69 7.51 2ka7A12 GLU 30 H -0.02 0.37 -0.39 -0.55 8.60 8.02 2ka7A12 GLU 30 HA -0.04 0.02 0.34 -0.75 4.29 3.86 2ka7A12 GLU 30 HB2 -0.11 0.06 -0.02 -0.04 2.09 1.98 2ka7A12 GLU 30 HB3 -0.15 0.03 -0.07 -0.04 1.99 1.75 2ka7A12 GLU 30 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.23 2ka7A12 GLU 30 HG3 -0.05 -0.05 -0.09 -0.04 2.34 2.12 2ka7A12 GLN 31 H -0.08 0.31 -0.49 -0.55 8.47 7.66 2ka7A12 GLN 31 HA -0.06 0.13 0.57 -0.75 4.36 4.24 2ka7A12 GLN 31 HB2 -0.08 0.05 0.09 -0.04 2.15 2.16 2ka7A12 GLN 31 HB3 -0.05 -0.04 0.01 -0.04 2.02 1.90 2ka7A12 GLN 31 HG2 -0.18 0.17 0.13 -0.04 2.40 2.48 2ka7A12 GLN 31 HG3 -0.12 -0.05 0.03 -0.04 2.39 2.21 2ka7A12 GLN 31 HE21 -0.37 0.24 0.01 -0.04 6.97 6.82 2ka7A12 GLN 31 HE22 -0.24 -0.03 -0.08 -0.04 7.69 7.30 2ka7A12 LEU 32 H -0.03 0.25 -0.02 -0.55 8.37 8.02 2ka7A12 LEU 32 HA -0.00 0.07 0.43 -0.75 4.35 4.09 2ka7A12 LEU 32 HB2 0.00 0.06 -0.05 -0.04 1.64 1.61 2ka7A12 LEU 32 HB3 0.01 -0.11 -0.08 -0.04 1.64 1.41 2ka7A12 LEU 32 HG -0.00 0.14 -0.04 -0.04 1.64 1.70 2ka7A12 LEU 32 HD13 0.02 -0.02 -0.17 -0.04 0.93 0.72 2ka7A12 LEU 32 HD23 0.00 -0.04 -0.22 -0.04 0.89 0.60 2ka7A12 GLY 33 H -0.01 0.38 -0.02 -0.55 8.43 8.25 2ka7A12 GLY 33 HA2 -0.00 0.12 0.28 -0.51 4.01 3.90 2ka7A12 GLY 33 HA3 -0.00 0.00 0.28 -0.51 4.01 3.77 2ka7A12 ASP 34 H 0.00 0.17 0.19 -0.55 8.40 8.21 2ka7A12 ASP 34 HA 0.01 0.00 0.52 -0.75 4.63 4.40 2ka7A12 ASP 34 HB2 0.01 -0.02 0.27 -0.04 2.71 2.93 2ka7A12 ASP 34 HB3 0.01 0.05 0.14 -0.04 2.70 2.86 2ka7A12 VAL 35 H 0.01 0.23 0.23 -0.55 8.24 8.16 2ka7A12 VAL 35 HA 0.01 -0.05 0.68 -0.75 4.13 4.02 2ka7A12 VAL 35 HB 0.00 0.09 -0.03 -0.04 2.12 2.14 2ka7A12 VAL 35 HG13 -0.00 -0.04 0.11 -0.04 0.97 1.00 2ka7A12 VAL 35 HG23 0.00 0.05 -0.06 -0.04 0.95 0.91 2ka7A12 VAL 36 H 0.03 0.07 0.24 -0.55 8.24 8.03 2ka7A12 VAL 36 HA 0.04 0.06 0.56 -0.75 4.13 4.04 2ka7A12 VAL 36 HB 0.06 -0.01 -0.09 -0.04 2.12 2.04 2ka7A12 VAL 36 HG13 0.02 0.01 -0.13 -0.04 0.97 0.84 2ka7A12 VAL 36 HG23 0.06 -0.02 -0.25 -0.04 0.95 0.70 2ka7A12 TYR 37 H 0.07 0.34 0.39 -0.55 8.29 8.55 2ka7A12 TYR 37 HA -0.02 0.22 0.74 -0.75 4.56 4.74 2ka7A12 TYR 37 HB2 -0.02 0.11 -0.22 -0.04 3.06 2.90 2ka7A12 TYR 37 HB3 -0.02 -0.01 -0.04 -0.04 2.98 2.87 2ka7A12 TYR 37 HD2 -0.02 0.06 -0.04 -0.04 7.15 7.10 2ka7A12 TYR 37 HE2 -0.03 -0.04 -0.10 -0.04 6.85 6.64 2ka7A12 VAL 38 H -1.62 0.31 0.14 -0.55 8.24 6.52 2ka7A12 VAL 38 HA -0.40 -0.01 0.73 -0.75 4.13 3.70 2ka7A12 VAL 38 HB -0.33 -0.04 -0.02 -0.04 2.12 1.69 2ka7A12 VAL 38 HG13 -0.16 0.06 0.05 -0.04 0.97 0.88 2ka7A12 VAL 38 HG23 -0.17 0.03 -0.15 -0.04 0.95 0.63 2ka7A12 ASP 39 H -0.23 0.60 0.13 -0.55 8.40 8.35 2ka7A12 ASP 39 HA -0.07 0.08 0.73 -0.75 4.63 4.62 2ka7A12 ASP 39 HB2 0.09 0.00 0.00 -0.04 2.71 2.77 2ka7A12 ASP 39 HB3 -0.04 -0.00 0.03 -0.04 2.70 2.65 2ka7A12 LEU 40 H -0.05 0.19 0.21 -0.55 8.37 8.18 2ka7A12 LEU 40 HA -0.09 0.21 0.91 -0.75 4.35 4.62 2ka7A12 LEU 40 HB2 -0.06 -0.04 0.04 -0.04 1.64 1.54 2ka7A12 LEU 40 HB3 -0.06 -0.01 0.07 -0.04 1.64 1.60 2ka7A12 LEU 40 HG -0.16 0.07 -0.39 -0.04 1.64 1.11 2ka7A12 LEU 40 HD13 -0.15 -0.05 -0.14 -0.04 0.93 0.56 2ka7A12 LEU 40 HD23 -0.10 0.08 -0.02 -0.04 0.89 0.81 2ka7A12 PRO 41 HA -0.12 0.04 0.25 -0.51 4.44 4.11 2ka7A12 PRO 41 HB2 -0.20 -0.02 0.17 -0.04 2.28 2.19 2ka7A12 PRO 41 HB3 -0.27 0.07 0.22 -0.04 2.02 1.99 2ka7A12 PRO 41 HG2 -0.28 -0.02 -0.01 -0.04 2.03 1.68 2ka7A12 PRO 41 HG3 -0.89 0.00 0.08 -0.04 2.03 1.18 2ka7A12 PRO 41 HD2 -0.11 -0.00 0.18 -0.04 3.68 3.71 2ka7A12 PRO 41 HD3 -0.26 0.26 0.35 -0.04 3.65 3.97 2ka7A12 GLU 42 H -0.08 0.09 0.21 -0.55 8.60 8.27 2ka7A12 GLU 42 HA -0.03 0.17 0.72 -0.75 4.29 4.40 2ka7A12 GLU 42 HB2 -0.03 0.07 0.15 -0.04 2.09 2.24 2ka7A12 GLU 42 HB3 -0.03 -0.12 0.04 -0.04 1.99 1.84 2ka7A12 GLU 42 HG2 -0.01 -0.10 0.09 -0.04 2.34 2.27 2ka7A12 GLU 42 HG3 -0.01 0.07 0.05 -0.04 2.34 2.41 2ka7A12 VAL 43 H -0.00 0.21 0.09 -0.55 8.24 7.98 2ka7A12 VAL 43 HA 0.02 0.05 0.03 -0.75 4.13 3.48 2ka7A12 VAL 43 HB 0.02 -0.01 0.08 -0.04 2.12 2.17 2ka7A12 VAL 43 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 2ka7A12 VAL 43 HG23 0.05 0.04 -0.12 -0.04 0.95 0.87 2ka7A12 GLY 44 H -0.01 -0.01 -0.93 -0.55 8.43 6.93 2ka7A12 GLY 44 HA2 0.00 0.37 0.59 -0.51 4.01 4.46 2ka7A12 GLY 44 HA3 -0.00 -0.04 0.23 -0.51 4.01 3.69 2ka7A12 ARG 45 H -0.03 0.33 0.07 -0.55 8.46 8.27 2ka7A12 ARG 45 HA -0.03 0.05 0.46 -0.75 4.34 4.07 2ka7A12 ARG 45 HB2 -0.07 -0.12 0.26 -0.04 1.90 1.93 2ka7A12 ARG 45 HB3 -0.10 0.00 0.08 -0.04 1.80 1.74 2ka7A12 ARG 45 HG2 -0.05 0.13 0.16 -0.04 1.67 1.87 2ka7A12 ARG 45 HG3 -0.05 -0.03 0.13 -0.04 1.67 1.68 2ka7A12 ARG 45 HD2 -0.10 -0.15 0.12 -0.04 3.22 3.05 2ka7A12 ARG 45 HD3 -0.12 0.02 0.02 -0.04 3.22 3.11 2ka7A12 GLU 46 H -0.03 0.10 0.27 -0.55 8.60 8.39 2ka7A12 GLU 46 HA -0.01 0.14 0.95 -0.75 4.29 4.61 2ka7A12 GLU 46 HB2 -0.01 -0.06 0.18 -0.04 2.09 2.15 2ka7A12 GLU 46 HB3 -0.01 0.07 0.06 -0.04 1.99 2.08 2ka7A12 GLU 46 HG2 -0.00 0.04 0.09 -0.04 2.34 2.43 2ka7A12 GLU 46 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2ka7A12 VAL 47 H -0.00 0.62 0.41 -0.55 8.24 8.71 2ka7A12 VAL 47 HA -0.01 0.06 0.72 -0.75 4.13 4.14 2ka7A12 VAL 47 HB 0.02 0.08 -0.09 -0.04 2.12 2.10 2ka7A12 VAL 47 HG13 0.03 0.02 0.00 -0.04 0.97 0.99 2ka7A12 VAL 47 HG23 -0.06 0.05 -0.33 -0.04 0.95 0.57 2ka7A12 LYS 48 H 0.02 0.33 0.17 -0.55 8.42 8.39 2ka7A12 LYS 48 HA 0.01 0.06 0.69 -0.75 4.32 4.33 2ka7A12 LYS 48 HB2 0.02 0.05 -0.17 -0.04 1.87 1.72 2ka7A12 LYS 48 HB3 0.01 0.05 -0.11 -0.04 1.79 1.70 2ka7A12 LYS 48 HG2 0.00 0.00 -0.01 -0.04 1.46 1.41 2ka7A12 LYS 48 HG3 0.00 0.09 -0.36 -0.04 1.46 1.15 2ka7A12 LYS 48 HD2 0.01 -0.03 -0.11 -0.04 1.69 1.52 2ka7A12 LYS 48 HD3 0.00 0.04 -0.06 -0.04 1.68 1.62 2ka7A12 LYS 48 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 2ka7A12 LYS 48 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 2ka7A12 LYS 49 H 0.01 0.13 -0.10 -0.55 8.42 7.90 2ka7A12 LYS 49 HA 0.02 0.11 -0.26 -0.75 4.32 3.43 2ka7A12 LYS 49 HB2 -0.01 0.26 0.04 -0.04 1.87 2.12 2ka7A12 LYS 49 HB3 -0.00 -0.25 0.05 -0.04 1.79 1.54 2ka7A12 LYS 49 HG2 -0.01 -0.01 -0.00 -0.04 1.46 1.39 2ka7A12 LYS 49 HG3 -0.01 -0.06 -0.09 -0.04 1.46 1.26 2ka7A12 LYS 49 HD2 -0.03 0.04 -0.36 -0.04 1.69 1.30 2ka7A12 LYS 49 HD3 -0.03 0.05 -0.02 -0.04 1.68 1.65 2ka7A12 LYS 49 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.84 2ka7A12 LYS 49 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.87 2ka7A12 GLY 50 H 0.03 0.10 -1.50 -0.55 8.43 6.52 2ka7A12 GLY 50 HA2 0.08 0.13 -0.16 -0.51 4.01 3.55 2ka7A12 GLY 50 HA3 -0.03 0.02 0.40 -0.51 4.01 3.90 2ka7A12 GLU 51 H 0.13 0.26 0.10 -0.55 8.60 8.55 2ka7A12 GLU 51 HA 0.11 0.18 0.34 -0.75 4.29 4.17 2ka7A12 GLU 51 HB2 0.03 -0.14 0.07 -0.04 2.09 2.01 2ka7A12 GLU 51 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 2ka7A12 GLU 51 HG2 0.03 0.14 0.11 -0.04 2.34 2.57 2ka7A12 GLU 51 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 2ka7A12 VAL 52 H 0.04 0.22 0.06 -0.55 8.24 8.01 2ka7A12 VAL 52 HA -0.14 0.25 0.12 -0.75 4.13 3.60 2ka7A12 VAL 52 HB -0.02 0.03 0.10 -0.04 2.12 2.19 2ka7A12 VAL 52 HG13 -0.09 0.00 0.08 -0.04 0.97 0.92 2ka7A12 VAL 52 HG23 -0.05 0.02 -0.07 -0.04 0.95 0.82 2ka7A12 VAL 53 H -0.06 0.49 -0.24 -0.55 8.24 7.88 2ka7A12 VAL 53 HA -0.15 0.06 0.19 -0.75 4.13 3.47 2ka7A12 VAL 53 HB -0.39 -0.02 0.11 -0.04 2.12 1.77 2ka7A12 VAL 53 HG13 -0.10 -0.03 -0.09 -0.04 0.97 0.70 2ka7A12 VAL 53 HG23 -0.49 0.04 -0.06 -0.04 0.95 0.39 2ka7A12 ALA 54 H -0.09 0.11 -0.88 -0.55 8.40 6.99 2ka7A12 ALA 54 HA -0.09 0.22 0.43 -0.75 4.34 4.14 2ka7A12 ALA 54 HB3 0.13 -0.00 0.09 -0.04 1.41 1.58 2ka7A12 SER 55 H -0.08 0.14 0.01 -0.55 8.46 7.99 2ka7A12 SER 55 HA -0.09 -0.03 0.79 -0.75 4.49 4.40 2ka7A12 SER 55 HB2 -0.05 0.05 0.15 -0.04 3.95 4.05 2ka7A12 SER 55 HB3 -0.02 0.00 -0.04 -0.04 3.93 3.83 2ka7A12 ILE 56 H -0.04 0.20 0.21 -0.55 8.25 8.07 2ka7A12 ILE 56 HA -0.09 0.07 0.92 -0.75 4.18 4.33 2ka7A12 ILE 56 HB -0.01 -0.05 0.03 -0.04 1.89 1.82 2ka7A12 ILE 56 HG12 -0.05 0.06 -0.13 -0.04 1.49 1.33 2ka7A12 ILE 56 HG13 -0.04 -0.01 -0.17 -0.04 1.21 0.95 2ka7A12 ILE 56 HG23 -0.05 0.00 0.09 -0.04 0.93 0.94 2ka7A12 ILE 56 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.81 2ka7A12 GLU 57 H 0.00 0.60 0.19 -0.55 8.60 8.85 2ka7A12 GLU 57 HA 0.04 0.24 0.89 -0.75 4.29 4.70 2ka7A12 GLU 57 HB2 0.19 -0.10 -0.09 -0.04 2.09 2.05 2ka7A12 GLU 57 HB3 0.10 0.07 -0.04 -0.04 1.99 2.08 2ka7A12 GLU 57 HG2 0.04 0.08 0.13 -0.04 2.34 2.56 2ka7A12 GLU 57 HG3 0.06 -0.07 -0.08 -0.04 2.34 2.21 2ka7A12 SER 58 H 0.03 0.63 0.26 -0.55 8.46 8.83 2ka7A12 SER 58 HA 0.03 0.03 0.81 -0.75 4.49 4.60 2ka7A12 SER 58 HB2 0.01 0.01 -0.06 -0.04 3.95 3.87 2ka7A12 SER 58 HB3 0.01 -0.23 0.17 -0.04 3.93 3.84 2ka7A12 VAL 59 H 0.01 0.44 0.23 -0.55 8.24 8.38 2ka7A12 VAL 59 HA 0.01 0.06 0.44 -0.75 4.13 3.88 2ka7A12 VAL 59 HB 0.01 -0.02 0.04 -0.04 2.12 2.10 2ka7A12 VAL 59 HG13 0.01 0.03 0.11 -0.04 0.97 1.08 2ka7A12 VAL 59 HG23 0.01 0.03 0.11 -0.04 0.95 1.06 2ka7A12 LYS 60 H 0.01 -0.10 -0.26 -0.55 8.42 7.51 2ka7A12 LYS 60 HA 0.01 0.11 0.28 -0.75 4.32 3.97 2ka7A12 LYS 60 HB2 0.01 -0.03 0.17 -0.04 1.87 1.98 2ka7A12 LYS 60 HB3 0.01 0.17 0.10 -0.04 1.79 2.03 2ka7A12 LYS 60 HG2 0.01 -0.07 -0.32 -0.04 1.46 1.04 2ka7A12 LYS 60 HG3 0.01 0.02 -0.18 -0.04 1.46 1.27 2ka7A12 LYS 60 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2ka7A12 LYS 60 HD3 0.00 0.02 -0.05 -0.04 1.68 1.61 2ka7A12 LYS 60 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 2ka7A12 LYS 60 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 2ka7A12 ALA 61 H 0.01 -0.04 0.04 -0.55 8.40 7.87 2ka7A12 ALA 61 HA 0.02 0.23 0.88 -0.75 4.34 4.71 2ka7A12 ALA 61 HB3 0.01 0.02 -0.04 -0.04 1.41 1.37 2ka7A12 ALA 62 H 0.02 0.31 0.11 -0.55 8.40 8.30 2ka7A12 ALA 62 HA 0.01 0.24 0.76 -0.75 4.34 4.60 2ka7A12 ALA 62 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 2ka7A12 ALA 63 H -0.00 0.34 0.08 -0.55 8.40 8.27 2ka7A12 ALA 63 HA 0.03 0.08 0.66 -0.75 4.34 4.36 2ka7A12 ALA 63 HB3 0.08 0.03 -0.09 -0.04 1.41 1.39 2ka7A12 ASP 64 H -0.17 0.14 0.10 -0.55 8.40 7.93 2ka7A12 ASP 64 HA -0.20 -0.01 0.60 -0.75 4.63 4.27 2ka7A12 ASP 64 HB2 -1.14 0.01 -0.01 -0.04 2.71 1.53 2ka7A12 ASP 64 HB3 -0.51 -0.02 -0.11 -0.04 2.70 2.03 2ka7A12 VAL 65 H -0.14 0.39 0.02 -0.55 8.24 7.96 2ka7A12 VAL 65 HA -0.05 0.15 0.70 -0.75 4.13 4.17 2ka7A12 VAL 65 HB 0.04 0.01 0.16 -0.04 2.12 2.28 2ka7A12 VAL 65 HG13 0.02 -0.03 -0.23 -0.04 0.97 0.70 2ka7A12 VAL 65 HG23 -0.01 0.02 0.03 -0.04 0.95 0.94 2ka7A12 TYR 66 H 0.12 0.26 -0.06 -0.55 8.29 8.06 2ka7A12 TYR 66 HA 0.02 0.14 0.54 -0.75 4.56 4.50 2ka7A12 TYR 66 HB2 -0.02 0.02 0.06 -0.04 3.06 3.08 2ka7A12 TYR 66 HB3 -0.01 -0.08 -0.12 -0.04 2.98 2.73 2ka7A12 TYR 66 HD2 -0.02 -0.04 -0.17 -0.04 7.15 6.88 2ka7A12 TYR 66 HE2 0.01 0.01 -0.06 -0.04 6.85 6.78 2ka7A12 ALA 67 H 0.14 0.60 0.20 -0.55 8.40 8.79 2ka7A12 ALA 67 HA 0.18 0.04 0.12 -0.75 4.34 3.93 2ka7A12 ALA 67 HB3 0.15 0.03 0.06 -0.04 1.41 1.62 2ka7A12 PRO 68 HA -0.01 0.14 0.08 -0.51 4.44 4.14 2ka7A12 PRO 68 HB2 -0.06 0.01 -0.21 -0.04 2.28 1.98 2ka7A12 PRO 68 HB3 -0.08 0.00 -0.10 -0.04 2.02 1.80 2ka7A12 PRO 68 HG2 -0.06 0.00 -0.13 -0.04 2.03 1.80 2ka7A12 PRO 68 HG3 -0.17 0.05 -0.13 -0.04 2.03 1.75 2ka7A12 PRO 68 HD2 0.00 0.07 0.02 -0.04 3.68 3.73 2ka7A12 PRO 68 HD3 -0.09 0.14 -0.00 -0.04 3.65 3.66 2ka7A12 LEU 69 H 0.02 0.21 -0.43 -0.55 8.37 7.62 2ka7A12 LEU 69 HA -0.00 0.13 0.66 -0.75 4.35 4.39 2ka7A12 LEU 69 HB2 -0.01 -0.04 -0.26 -0.04 1.64 1.29 2ka7A12 LEU 69 HB3 -0.00 0.05 -0.21 -0.04 1.64 1.44 2ka7A12 LEU 69 HG -0.03 0.08 -0.71 -0.04 1.64 0.95 2ka7A12 LEU 69 HD13 -0.04 -0.01 -0.22 -0.04 0.93 0.62 2ka7A12 LEU 69 HD23 -0.01 0.02 -0.19 -0.04 0.89 0.66 2ka7A12 SER 70 H 0.00 0.16 0.04 -0.55 8.46 8.11 2ka7A12 SER 70 HA 0.02 0.01 0.30 -0.75 4.49 4.06 2ka7A12 SER 70 HB2 0.00 0.02 0.12 -0.04 3.95 4.04 2ka7A12 SER 70 HB3 0.01 0.16 0.15 -0.04 3.93 4.21 2ka7A12 GLY 71 H 0.02 0.36 0.01 -0.55 8.43 8.28 2ka7A12 GLY 71 HA2 0.01 -0.02 0.47 -0.51 4.01 3.97 2ka7A12 GLY 71 HA3 0.03 0.14 0.24 -0.51 4.01 3.92 2ka7A12 LYS 72 H 0.03 0.41 0.24 -0.55 8.42 8.55 2ka7A12 LYS 72 HA 0.01 0.21 1.02 -0.75 4.32 4.80 2ka7A12 LYS 72 HB2 0.01 -0.08 -0.06 -0.04 1.87 1.71 2ka7A12 LYS 72 HB3 0.02 -0.06 0.07 -0.04 1.79 1.78 2ka7A12 LYS 72 HG2 0.00 0.18 -0.23 -0.04 1.46 1.37 2ka7A12 LYS 72 HG3 -0.00 -0.05 -0.16 -0.04 1.46 1.20 2ka7A12 LYS 72 HD2 0.00 0.07 -0.00 -0.04 1.69 1.71 2ka7A12 LYS 72 HD3 0.00 -0.09 -0.02 -0.04 1.68 1.53 2ka7A12 LYS 72 HE2 0.01 0.25 0.06 -0.04 2.99 3.27 2ka7A12 LYS 72 HE3 0.01 -0.06 0.04 -0.04 2.99 2.94 2ka7A12 ILE 73 H -0.01 0.70 0.21 -0.55 8.25 8.60 2ka7A12 ILE 73 HA 0.11 0.08 0.66 -0.75 4.18 4.26 2ka7A12 ILE 73 HB -0.03 -0.14 0.10 -0.04 1.89 1.77 2ka7A12 ILE 73 HG12 -0.12 0.09 0.06 -0.04 1.49 1.48 2ka7A12 ILE 73 HG13 -0.21 -0.02 0.07 -0.04 1.21 1.01 2ka7A12 ILE 73 HG23 0.04 -0.00 -0.06 -0.04 0.93 0.87 2ka7A12 ILE 73 HD13 -0.48 -0.02 -0.08 -0.04 0.88 0.26 2ka7A12 VAL 74 H 0.10 0.43 0.47 -0.55 8.24 8.69 2ka7A12 VAL 74 HA 0.04 0.47 0.39 -0.75 4.13 4.27 2ka7A12 VAL 74 HB 0.03 -0.03 0.17 -0.04 2.12 2.25 2ka7A12 VAL 74 HG13 0.02 0.02 -0.04 -0.04 0.97 0.93 2ka7A12 VAL 74 HG23 0.04 -0.04 -0.18 -0.04 0.95 0.73 2ka7A12 GLU 75 H 0.15 0.38 0.42 -0.55 8.60 9.00 2ka7A12 GLU 75 HA 0.13 0.13 0.53 -0.75 4.29 4.33 2ka7A12 GLU 75 HB2 0.09 -0.02 -0.21 -0.04 2.09 1.91 2ka7A12 GLU 75 HB3 0.23 -0.06 -0.05 -0.04 1.99 2.07 2ka7A12 GLU 75 HG2 0.27 0.05 0.13 -0.04 2.34 2.75 2ka7A12 GLU 75 HG3 0.11 0.09 0.18 -0.04 2.34 2.69 2ka7A12 VAL 76 H 0.21 0.27 0.24 -0.55 8.24 8.40 2ka7A12 VAL 76 HA 0.24 0.15 0.95 -0.75 4.13 4.72 2ka7A12 VAL 76 HB -0.00 0.08 0.13 -0.04 2.12 2.29 2ka7A12 VAL 76 HG13 0.03 0.07 -0.26 -0.04 0.97 0.78 2ka7A12 VAL 76 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.80 2ka7A12 ASN 77 H -0.31 0.72 0.26 -0.55 8.53 8.66 2ka7A12 ASN 77 HA -0.72 0.13 0.86 -0.75 4.76 4.28 2ka7A12 ASN 77 HB2 -3.26 -0.05 -0.28 -0.04 2.88 -0.75 2ka7A12 ASN 77 HB3 -0.96 0.15 0.26 -0.04 2.79 2.20 2ka7A12 ASN 77 HD21 -0.93 0.67 0.07 -0.04 7.03 6.80 2ka7A12 ASN 77 HD22 -0.54 0.21 0.14 -0.04 7.74 7.52 2ka7A12 GLU 78 H -0.12 0.27 -0.02 -0.55 8.60 8.18 2ka7A12 GLU 78 HA -0.11 0.11 0.40 -0.75 4.29 3.94 2ka7A12 GLU 78 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 2ka7A12 GLU 78 HB3 -0.03 0.03 0.15 -0.04 1.99 2.10 2ka7A12 GLU 78 HG2 -0.03 0.04 0.02 -0.04 2.34 2.33 2ka7A12 GLU 78 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 2ka7A12 LYS 79 H -0.25 0.07 -0.78 -0.55 8.42 6.91 2ka7A12 LYS 79 HA -0.06 0.08 0.70 -0.75 4.32 4.29 2ka7A12 LYS 79 HB2 -0.21 0.13 0.12 -0.04 1.87 1.87 2ka7A12 LYS 79 HB3 -0.06 -0.01 0.07 -0.04 1.79 1.75 2ka7A12 LYS 79 HG2 0.00 0.00 0.04 -0.04 1.46 1.47 2ka7A12 LYS 79 HG3 -0.03 -0.09 0.01 -0.04 1.46 1.30 2ka7A12 LYS 79 HD2 0.15 -0.03 0.02 -0.04 1.69 1.79 2ka7A12 LYS 79 HD3 0.03 0.11 0.06 -0.04 1.68 1.84 2ka7A12 LYS 79 HE2 0.19 -0.01 0.05 -0.04 2.99 3.18 2ka7A12 LYS 79 HE3 0.06 0.01 0.04 -0.04 2.99 3.06 2ka7A12 LEU 80 H -0.24 0.52 0.02 -0.55 8.37 8.13 2ka7A12 LEU 80 HA -0.11 0.10 -0.08 -0.75 4.35 3.50 2ka7A12 LEU 80 HB2 -0.21 0.09 0.08 -0.04 1.64 1.56 2ka7A12 LEU 80 HB3 -0.19 -0.04 0.02 -0.04 1.64 1.39 2ka7A12 LEU 80 HG -0.34 0.09 0.19 -0.04 1.64 1.54 2ka7A12 LEU 80 HD13 -0.20 0.01 0.05 -0.04 0.93 0.75 2ka7A12 LEU 80 HD23 -0.12 0.01 0.02 -0.04 0.89 0.76 2ka7A12 ASP 81 H -0.09 0.14 -0.90 -0.55 8.40 7.01 2ka7A12 ASP 81 HA 0.03 0.04 0.42 -0.75 4.63 4.37 2ka7A12 ASP 81 HB2 -0.02 -0.08 0.13 -0.04 2.71 2.69 2ka7A12 ASP 81 HB3 -0.01 0.10 0.11 -0.04 2.70 2.86 2ka7A12 THR 82 H -0.02 0.39 -0.04 -0.55 8.28 8.06 2ka7A12 THR 82 HA 0.01 0.20 0.83 -0.75 4.39 4.68 2ka7A12 THR 82 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 2ka7A12 THR 82 HG23 0.01 0.02 -0.14 -0.04 1.22 1.06 2ka7A12 GLU 83 H -0.03 0.45 0.05 -0.55 8.60 8.52 2ka7A12 GLU 83 HA -0.01 0.13 0.80 -0.75 4.29 4.46 2ka7A12 GLU 83 HB2 -0.04 0.12 -0.06 -0.04 2.09 2.06 2ka7A12 GLU 83 HB3 -0.02 -0.12 0.08 -0.04 1.99 1.89 2ka7A12 GLU 83 HG2 -0.00 0.04 -0.24 -0.04 2.34 2.09 2ka7A12 GLU 83 HG3 -0.00 -0.02 -0.04 -0.04 2.34 2.25 2ka7A12 PRO 84 HA -0.06 0.13 0.54 -0.51 4.44 4.54 2ka7A12 PRO 84 HB2 -0.01 -0.15 -0.22 -0.04 2.28 1.85 2ka7A12 PRO 84 HB3 -0.05 0.15 -0.14 -0.04 2.02 1.94 2ka7A12 PRO 84 HG2 0.01 -0.02 -0.22 -0.04 2.03 1.76 2ka7A12 PRO 84 HG3 0.03 0.34 -0.22 -0.04 2.03 2.15 2ka7A12 PRO 84 HD2 0.00 0.11 -0.09 -0.04 3.68 3.65 2ka7A12 PRO 84 HD3 -0.00 0.11 -0.70 -0.04 3.65 3.03 2ka7A12 GLU 85 H -0.00 0.19 -0.25 -0.55 8.60 8.00 2ka7A12 GLU 85 HA 0.01 0.15 0.60 -0.75 4.29 4.29 2ka7A12 GLU 85 HB2 0.01 -0.00 0.08 -0.04 2.09 2.13 2ka7A12 GLU 85 HB3 0.01 0.09 0.03 -0.04 1.99 2.08 2ka7A12 GLU 85 HG2 0.01 0.07 0.01 -0.04 2.34 2.38 2ka7A12 GLU 85 HG3 0.01 -0.05 -0.22 -0.04 2.34 2.04 2ka7A12 LEU 86 H -0.00 0.33 -0.52 -0.55 8.37 7.63 2ka7A12 LEU 86 HA 0.02 -0.01 0.15 -0.75 4.35 3.76 2ka7A12 LEU 86 HB2 -0.00 0.10 0.04 -0.04 1.64 1.74 2ka7A12 LEU 86 HB3 0.01 0.12 -0.09 -0.04 1.64 1.64 2ka7A12 LEU 86 HG 0.04 0.09 -0.27 -0.04 1.64 1.46 2ka7A12 LEU 86 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.88 2ka7A12 LEU 86 HD23 0.02 0.00 -0.06 -0.04 0.89 0.82 2ka7A12 ILE 87 H 0.01 0.27 -0.47 -0.55 8.25 7.51 2ka7A12 ILE 87 HA 0.09 0.04 0.38 -0.75 4.18 3.94 2ka7A12 ILE 87 HB 0.02 0.09 0.04 -0.04 1.89 2.00 2ka7A12 ILE 87 HG12 0.02 0.03 0.09 -0.04 1.49 1.59 2ka7A12 ILE 87 HG13 0.01 -0.04 0.04 -0.04 1.21 1.18 2ka7A12 ILE 87 HG23 0.07 -0.01 0.02 -0.04 0.93 0.98 2ka7A12 ILE 87 HD13 -0.04 0.01 0.06 -0.04 0.88 0.87 2ka7A12 ASN 88 H 0.03 0.49 -0.44 -0.55 8.53 8.06 2ka7A12 ASN 88 HA 0.04 0.05 0.66 -0.75 4.76 4.75 2ka7A12 ASN 88 HB2 0.02 0.12 0.11 -0.04 2.88 3.09 2ka7A12 ASN 88 HB3 0.02 -0.03 -0.19 -0.04 2.79 2.55 2ka7A12 ASN 88 HD21 0.02 -0.05 0.07 -0.04 7.03 7.03 2ka7A12 ASN 88 HD22 0.01 0.38 -0.05 -0.04 7.74 8.04 2ka7A12 LYS 89 H 0.03 0.18 -0.07 -0.55 8.42 8.01 2ka7A12 LYS 89 HA 0.02 0.05 0.24 -0.75 4.32 3.89 2ka7A12 LYS 89 HB2 0.02 0.00 0.04 -0.04 1.87 1.89 2ka7A12 LYS 89 HB3 0.03 -0.03 -0.00 -0.04 1.79 1.75 2ka7A12 LYS 89 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 2ka7A12 LYS 89 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.37 2ka7A12 LYS 89 HD2 0.02 0.03 -0.03 -0.04 1.69 1.67 2ka7A12 LYS 89 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 2ka7A12 LYS 89 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.91 2ka7A12 LYS 89 HE3 0.03 -0.02 -0.10 -0.04 2.99 2.85 2ka7A12 ASP 90 H 0.05 0.63 -0.11 -0.55 8.40 8.43 2ka7A12 ASP 90 HA 0.03 0.17 0.49 -0.75 4.63 4.57 2ka7A12 ASP 90 HB2 0.05 -0.00 -0.01 -0.04 2.71 2.71 2ka7A12 ASP 90 HB3 0.05 -0.30 0.16 -0.04 2.70 2.57 2ka7A12 PRO 91 HA 0.20 0.08 0.34 -0.51 4.44 4.55 2ka7A12 PRO 91 HB2 0.31 0.16 -0.16 -0.04 2.28 2.55 2ka7A12 PRO 91 HB3 0.17 0.19 0.10 -0.04 2.02 2.44 2ka7A12 PRO 91 HG2 0.11 -0.15 -0.09 -0.04 2.03 1.86 2ka7A12 PRO 91 HG3 0.11 0.12 -0.05 -0.04 2.03 2.17 2ka7A12 PRO 91 HD2 0.05 0.08 -0.14 -0.04 3.68 3.63 2ka7A12 PRO 91 HD3 0.07 0.25 -0.65 -0.04 3.65 3.27 2ka7A12 GLU 92 H 0.02 0.09 -0.54 -0.55 8.60 7.62 2ka7A12 GLU 92 HA -0.59 0.22 0.62 -0.75 4.29 3.79 2ka7A12 GLU 92 HB2 -0.57 0.01 0.07 -0.04 2.09 1.55 2ka7A12 GLU 92 HB3 -1.75 0.03 -0.03 -0.04 1.99 0.20 2ka7A12 GLU 92 HG2 0.09 0.09 -0.32 -0.04 2.34 2.16 2ka7A12 GLU 92 HG3 -0.07 0.02 -0.08 -0.04 2.34 2.17 2ka7A12 GLY 93 H 0.10 0.31 -0.58 -0.55 8.43 7.71 2ka7A12 GLY 93 HA2 -0.05 0.16 0.42 -0.51 4.01 4.02 2ka7A12 GLY 93 HA3 0.01 -0.03 0.36 -0.51 4.01 3.84 2ka7A12 GLU 94 H 0.12 0.16 0.13 -0.55 8.60 8.45 2ka7A12 GLU 94 HA 0.42 0.09 0.36 -0.75 4.29 4.41 2ka7A12 GLU 94 HB2 0.10 0.01 0.10 -0.04 2.09 2.26 2ka7A12 GLU 94 HB3 0.13 0.01 0.11 -0.04 1.99 2.20 2ka7A12 GLU 94 HG2 0.14 -0.02 -0.03 -0.04 2.34 2.39 2ka7A12 GLU 94 HG3 0.08 0.02 0.03 -0.04 2.34 2.44 2ka7A12 GLY 95 H 0.21 0.35 -0.39 -0.55 8.43 8.06 2ka7A12 GLY 95 HA2 0.02 0.09 0.50 -0.51 4.01 4.11 2ka7A12 GLY 95 HA3 0.12 -0.01 -0.06 -0.51 4.01 3.55 2ka7A12 TRP 96 H 0.57 0.12 -0.55 -0.55 7.97 7.57 2ka7A12 TRP 96 HA 0.10 0.07 0.64 -0.75 4.62 4.67 2ka7A12 TRP 96 HB2 -0.00 -0.01 0.03 -0.04 3.23 3.20 2ka7A12 TRP 96 HB3 0.37 0.08 -0.01 -0.04 3.23 3.63 2ka7A12 TRP 96 HD1 0.10 0.08 -0.02 -0.04 7.22 7.34 2ka7A12 TRP 96 HE1 0.05 -0.03 -0.04 -0.04 10.20 10.14 2ka7A12 TRP 96 HE3 -0.04 0.03 -0.40 -0.04 7.59 7.15 2ka7A12 TRP 96 HZ2 0.03 -0.01 -0.06 -0.04 7.44 7.35 2ka7A12 TRP 96 HZ3 0.05 -0.12 -0.59 -0.04 7.13 6.42 2ka7A12 TRP 96 HH2 0.03 0.11 -0.21 -0.04 7.19 7.09 2ka7A12 LEU 97 H 0.04 0.56 0.40 -0.55 8.37 8.82 2ka7A12 LEU 97 HA -0.26 0.17 0.94 -0.75 4.35 4.44 2ka7A12 LEU 97 HB2 0.00 -0.04 0.13 -0.04 1.64 1.69 2ka7A12 LEU 97 HB3 0.04 0.02 0.07 -0.04 1.64 1.72 2ka7A12 LEU 97 HG -0.07 0.05 -0.15 -0.04 1.64 1.42 2ka7A12 LEU 97 HD13 -0.12 -0.01 -0.08 -0.04 0.93 0.68 2ka7A12 LEU 97 HD23 -0.06 0.02 -0.00 -0.04 0.89 0.81 2ka7A12 PHE 98 H -0.06 0.38 0.37 -0.55 8.34 8.47 2ka7A12 PHE 98 HA 0.32 0.03 0.64 -0.75 4.62 4.86 2ka7A12 PHE 98 HB2 0.07 0.16 0.30 -0.04 3.15 3.64 2ka7A12 PHE 98 HB3 -0.00 0.07 -0.03 -0.04 3.06 3.05 2ka7A12 PHE 98 HD2 -0.02 0.04 -0.26 -0.04 7.28 7.00 2ka7A12 PHE 98 HE2 -0.05 -0.00 -0.20 -0.04 7.38 7.08 2ka7A12 PHE 98 HZ -0.05 -0.07 -0.12 -0.04 7.32 7.04 2ka7A12 LYS 99 H 0.42 0.78 0.36 -0.55 8.42 9.43 2ka7A12 LYS 99 HA 0.00 0.28 1.07 -0.75 4.32 4.92 2ka7A12 LYS 99 HB2 0.08 -0.07 0.02 -0.04 1.87 1.85 2ka7A12 LYS 99 HB3 -0.02 0.03 -0.06 -0.04 1.79 1.69 2ka7A12 LYS 99 HG2 -0.10 0.08 -0.33 -0.04 1.46 1.07 2ka7A12 LYS 99 HG3 -0.19 -0.02 -0.27 -0.04 1.46 0.94 2ka7A12 LYS 99 HD2 -0.21 0.00 -0.17 -0.04 1.69 1.26 2ka7A12 LYS 99 HD3 -0.64 0.02 -0.10 -0.04 1.68 0.91 2ka7A12 LYS 99 HE2 -0.30 0.00 -0.11 -0.04 2.99 2.54 2ka7A12 LYS 99 HE3 -0.14 -0.02 -0.12 -0.04 2.99 2.67 2ka7A12 MET 100 H 0.04 0.67 0.29 -0.55 8.47 8.92 2ka7A12 MET 100 HA 0.11 0.20 0.96 -0.75 4.52 5.04 2ka7A12 MET 100 HB2 0.11 0.03 -0.34 -0.04 2.15 1.91 2ka7A12 MET 100 HB3 0.28 0.00 -0.37 -0.04 2.03 1.90 2ka7A12 MET 100 HG2 0.12 -0.02 -0.21 -0.04 2.63 2.48 2ka7A12 MET 100 HG3 0.03 -0.05 -0.08 -0.04 2.56 2.41 2ka7A12 MET 100 HE3 0.11 0.05 -0.35 -0.04 2.10 1.87 2ka7A12 GLU 101 H 0.04 0.87 0.31 -0.55 8.60 9.28 2ka7A12 GLU 101 HA 0.01 0.21 0.71 -0.75 4.29 4.47 2ka7A12 GLU 101 HB2 0.02 0.04 0.11 -0.04 2.09 2.21 2ka7A12 GLU 101 HB3 0.02 -0.07 0.23 -0.04 1.99 2.13 2ka7A12 GLU 101 HG2 0.01 -0.06 -0.35 -0.04 2.34 1.89 2ka7A12 GLU 101 HG3 0.01 0.09 0.00 -0.04 2.34 2.40 2ka7A12 ILE 102 H 0.00 0.65 0.19 -0.55 8.25 8.53 2ka7A12 ILE 102 HA 0.00 0.10 0.62 -0.75 4.18 4.15 2ka7A12 ILE 102 HB -0.01 -0.06 -0.20 -0.04 1.89 1.58 2ka7A12 ILE 102 HG12 -0.01 -0.07 -0.52 -0.04 1.49 0.85 2ka7A12 ILE 102 HG13 -0.01 0.05 0.06 -0.04 1.21 1.27 2ka7A12 ILE 102 HG23 -0.01 0.01 -0.22 -0.04 0.93 0.66 2ka7A12 ILE 102 HD13 -0.01 0.03 -0.13 -0.04 0.88 0.72 2ka7A12 SER 103 H 0.01 0.35 0.19 -0.55 8.46 8.46 2ka7A12 SER 103 HA 0.00 0.13 0.59 -0.75 4.49 4.46 2ka7A12 SER 103 HB2 0.00 0.07 -0.01 -0.04 3.95 3.97 2ka7A12 SER 103 HB3 0.00 -0.00 0.02 -0.04 3.93 3.91 2ka7A12 ASP 104 H -0.00 0.13 -0.39 -0.55 8.40 7.59 2ka7A12 ASP 104 HA -0.00 0.21 0.83 -0.75 4.63 4.91 2ka7A12 ASP 104 HB2 -0.00 -0.03 0.12 -0.04 2.71 2.76 2ka7A12 ASP 104 HB3 -0.00 0.00 0.03 -0.04 2.70 2.69 2ka7A12 GLU 105 H -0.00 0.34 -0.08 -0.55 8.60 8.32 2ka7A12 GLU 105 HA -0.01 0.07 0.58 -0.75 4.29 4.18 2ka7A12 GLU 105 HB2 -0.01 0.05 0.09 -0.04 2.09 2.19 2ka7A12 GLU 105 HB3 -0.01 0.08 0.07 -0.04 1.99 2.10 2ka7A12 GLU 105 HG2 -0.00 -0.03 -0.10 -0.04 2.34 2.17 2ka7A12 GLU 105 HG3 -0.00 -0.01 -0.15 -0.04 2.34 2.13 2ka7A12 GLY 106 H -0.00 0.05 -0.41 -0.55 8.43 7.52 2ka7A12 GLY 106 HA2 -0.00 0.16 0.47 -0.51 4.01 4.13 2ka7A12 GLY 106 HA3 -0.00 0.06 0.25 -0.51 4.01 3.81 2ka7A12 GLU 107 H -0.01 0.30 -0.52 -0.55 8.60 7.82 2ka7A12 GLU 107 HA -0.01 0.19 0.78 -0.75 4.29 4.50 2ka7A12 GLU 107 HB2 -0.01 0.12 0.08 -0.04 2.09 2.24 2ka7A12 GLU 107 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 2ka7A12 GLU 107 HG2 -0.01 0.07 -0.01 -0.04 2.34 2.35 2ka7A12 GLU 107 HG3 -0.00 -0.04 -0.02 -0.04 2.34 2.23 2ka7A12 LEU 108 H -0.01 0.23 -0.07 -0.55 8.37 7.98 2ka7A12 LEU 108 HA -0.01 0.09 0.27 -0.75 4.35 3.95 2ka7A12 LEU 108 HB2 -0.01 0.04 -0.14 -0.04 1.64 1.50 2ka7A12 LEU 108 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.55 2ka7A12 LEU 108 HG -0.01 0.20 0.12 -0.04 1.64 1.91 2ka7A12 LEU 108 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 2ka7A12 LEU 108 HD23 -0.02 -0.03 0.00 -0.04 0.89 0.81 2ka7A12 GLU 109 H -0.00 0.12 -0.35 -0.55 8.60 7.82 2ka7A12 GLU 109 HA 0.01 0.06 0.44 -0.75 4.29 4.05 2ka7A12 GLU 109 HB2 0.00 0.03 -0.08 -0.04 2.09 2.00 2ka7A12 GLU 109 HB3 0.01 0.03 -0.04 -0.04 1.99 1.94 2ka7A12 GLU 109 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.29 2ka7A12 GLU 109 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 2ka7A12 ASP 110 H -0.00 0.30 -0.54 -0.55 8.40 7.62 2ka7A12 ASP 110 HA 0.00 0.06 0.46 -0.75 4.63 4.40 2ka7A12 ASP 110 HB2 -0.01 0.09 0.06 -0.04 2.71 2.81 2ka7A12 ASP 110 HB3 -0.01 -0.05 0.11 -0.04 2.70 2.71 2ka7A12 LEU 111 H 0.01 0.18 -0.37 -0.55 8.37 7.64 2ka7A12 LEU 111 HA -0.00 0.03 0.61 -0.75 4.35 4.24 2ka7A12 LEU 111 HB2 0.02 0.05 0.11 -0.04 1.64 1.78 2ka7A12 LEU 111 HB3 0.02 0.12 0.29 -0.04 1.64 2.03 2ka7A12 LEU 111 HG -0.01 0.03 0.03 -0.04 1.64 1.65 2ka7A12 LEU 111 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.69 2ka7A12 LEU 111 HD23 -0.02 0.00 -0.00 -0.04 0.89 0.83 2ka7A12 LEU 112 H 0.08 0.51 0.31 -0.55 8.37 8.72 2ka7A12 LEU 112 HA 0.07 0.05 0.54 -0.75 4.35 4.25 2ka7A12 LEU 112 HB2 0.23 -0.00 -0.02 -0.04 1.64 1.81 2ka7A12 LEU 112 HB3 0.18 -0.04 -0.18 -0.04 1.64 1.56 2ka7A12 LEU 112 HG -0.00 0.00 0.00 -0.04 1.64 1.60 2ka7A12 LEU 112 HD13 0.05 -0.02 -0.21 -0.04 0.93 0.71 2ka7A12 LEU 112 HD23 -0.01 0.03 -0.16 -0.04 0.89 0.71 2ka7A12 ASP 113 H 0.08 0.17 0.20 -0.55 8.40 8.30 2ka7A12 ASP 113 HA 0.15 0.20 0.61 -0.75 4.63 4.83 2ka7A12 ASP 113 HB2 0.06 -0.06 0.15 -0.04 2.71 2.81 2ka7A12 ASP 113 HB3 0.07 -0.17 0.16 -0.04 2.70 2.72 2ka7A12 GLU 114 H 0.14 0.20 0.20 -0.55 8.60 8.60 2ka7A12 GLU 114 HA -0.14 0.14 0.31 -0.75 4.29 3.84 2ka7A12 GLU 114 HB2 0.27 0.16 0.17 -0.04 2.09 2.65 2ka7A12 GLU 114 HB3 0.09 -0.06 0.18 -0.04 1.99 2.17 2ka7A12 GLU 114 HG2 0.03 -0.01 -0.16 -0.04 2.34 2.15 2ka7A12 GLU 114 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 2ka7A12 GLN 115 H 0.04 0.09 0.01 -0.55 8.47 8.06 2ka7A12 GLN 115 HA -0.02 0.15 0.55 -0.75 4.36 4.28 2ka7A12 GLN 115 HB2 0.01 0.07 0.10 -0.04 2.15 2.29 2ka7A12 GLN 115 HB3 0.02 -0.06 0.11 -0.04 2.02 2.05 2ka7A12 GLN 115 HG2 -0.00 0.01 -0.28 -0.04 2.40 2.08 2ka7A12 GLN 115 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.36 2ka7A12 GLN 115 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.88 2ka7A12 GLN 115 HE22 0.00 0.03 -0.02 -0.04 7.69 7.67 2ka7A12 ALA 116 H 0.04 0.00 -0.32 -0.55 8.40 7.58 2ka7A12 ALA 116 HA 0.01 0.09 0.29 -0.75 4.34 3.98 2ka7A12 ALA 116 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2ka7A12 TYR 117 H 0.09 0.58 -0.38 -0.55 8.29 8.03 2ka7A12 TYR 117 HA 0.04 0.03 0.41 -0.75 4.56 4.28 2ka7A12 TYR 117 HB2 -0.02 0.00 -0.05 -0.04 3.06 2.95 2ka7A12 TYR 117 HB3 -0.37 0.13 0.07 -0.04 2.98 2.76 2ka7A12 TYR 117 HD2 -0.32 0.08 -0.03 -0.04 7.15 6.84 2ka7A12 TYR 117 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.70 2ka7A12 GLN 118 H -0.25 0.33 -0.30 -0.55 8.47 7.71 2ka7A12 GLN 118 HA -0.57 0.00 0.41 -0.75 4.36 3.45 2ka7A12 GLN 118 HB2 -0.19 -0.04 0.09 -0.04 2.15 1.98 2ka7A12 GLN 118 HB3 -0.15 0.12 0.23 -0.04 2.02 2.17 2ka7A12 GLN 118 HG2 -0.09 0.08 -0.06 -0.04 2.40 2.30 2ka7A12 GLN 118 HG3 -0.11 -0.04 -0.28 -0.04 2.39 1.93 2ka7A12 GLN 118 HE21 -0.05 0.01 -0.06 -0.04 6.97 6.83 2ka7A12 GLN 118 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.58 2ka7A12 GLU 119 H -0.10 0.36 -0.30 -0.55 8.60 8.02 2ka7A12 GLU 119 HA -0.06 0.04 0.28 -0.75 4.29 3.79 2ka7A12 GLU 119 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.11 2ka7A12 GLU 119 HB3 0.02 0.11 0.09 -0.04 1.99 2.17 2ka7A12 GLU 119 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 2ka7A12 GLU 119 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.27 2ka7A12 PHE 120 H 0.04 0.41 -0.22 -0.55 8.34 8.02 2ka7A12 PHE 120 HA -0.06 0.06 0.41 -0.75 4.62 4.27 2ka7A12 PHE 120 HB2 -0.03 -0.01 0.10 -0.04 3.15 3.18 2ka7A12 PHE 120 HB3 -0.07 0.10 0.11 -0.04 3.06 3.15 2ka7A12 PHE 120 HD2 0.01 0.00 0.01 -0.04 7.28 7.26 2ka7A12 PHE 120 HE2 0.03 0.11 0.10 -0.04 7.38 7.58 2ka7A12 PHE 120 HZ 0.03 0.00 0.04 -0.04 7.32 7.35 2ka7A12 CYS 121 H -0.29 0.45 -0.26 -0.55 8.50 7.84 2ka7A12 CYS 121 HA -0.65 0.04 0.55 -0.75 4.58 3.76 2ka7A12 CYS 121 HB2 -0.43 0.12 0.13 -0.04 2.97 2.75 2ka7A12 CYS 121 HB3 -0.34 -0.07 0.11 -0.04 2.97 2.63 2ka7A12 ALA 122 H -0.17 0.41 -0.53 -0.55 8.40 7.57 2ka7A12 ALA 122 HA -0.06 0.04 0.73 -0.75 4.34 4.30 2ka7A12 ALA 122 HB3 -0.06 0.01 0.10 -0.04 1.41 1.41 2ka7A12 GLN 123 H -0.21 0.36 -0.37 -0.55 8.47 7.70 2ka7A12 GLN 123 HA -0.07 0.15 0.67 -0.75 4.36 4.36 2ka7A12 GLN 123 HB2 -0.26 0.11 0.15 -0.04 2.15 2.11 2ka7A12 GLN 123 HB3 -0.10 -0.05 0.22 -0.04 2.02 2.05 2ka7A12 GLN 123 HG2 -0.03 0.02 0.07 -0.04 2.40 2.43 2ka7A12 GLN 123 HG3 -0.02 0.08 -0.07 -0.04 2.39 2.33 2ka7A12 GLN 123 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 2ka7A12 GLN 123 HE22 0.04 -0.04 0.01 -0.04 7.69 7.66 2ka7A12 GLU 124 H -0.07 0.11 -0.44 -0.55 8.60 7.66 2ka7A12 GLU 124 HA -0.04 0.15 0.43 -0.75 4.29 4.08 2ka7A12 GLU 124 HB2 0.02 0.05 0.01 -0.04 2.09 2.13 2ka7A12 GLU 124 HB3 0.17 -0.01 0.07 -0.04 1.99 2.17 2ka7A12 GLU 124 HG2 -0.16 0.15 -0.12 -0.04 2.34 2.17 2ka7A12 GLU 124 HG3 -0.04 -0.03 -0.03 -0.04 2.34 2.20