============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 10 1.040 1.786 4.512 -9.678 -99.200 -91.000 TRP6 10 1.020 2.446 4.608 -7.415 -99.200 -91.000 PHE 15 1.000 -6.899 -8.612 -5.983 -99.200 -91.000 PHE 41 1.000 -13.553 2.980 1.293 -99.200 -91.000 TRP 42 1.040 -7.234 -2.983 0.139 -99.200 -91.000 TRP6 42 1.020 -5.821 -3.450 1.968 -99.200 -91.000 HIS 43 0.900 -13.228 -2.495 4.936 -99.200 -91.000 TRP 46 1.040 -17.019 -5.652 5.343 -99.200 -91.000 TRP6 46 1.020 -19.268 -6.016 5.947 -99.200 -91.000 TYR 55 0.840 -5.724 -9.306 4.882 -99.200 -91.000 PHE 88 1.000 4.937 1.133 4.448 -99.200 -91.000 TRP 97 1.040 9.222 -8.628 -4.204 -99.200 -91.000 TRP6 97 1.020 7.967 -6.751 -4.888 -99.200 -91.000 PHE 103 1.000 9.182 2.749 9.288 -99.200 -91.000 PHE 105 1.000 -2.457 2.316 9.031 -99.200 -91.000 TYR 114 0.840 4.143 4.766 7.973 -99.200 -91.000 TYR 115 0.840 10.580 11.429 7.223 -99.200 -91.000 TYR 123 0.840 7.433 -4.817 -11.119 -99.200 -91.000 HIS 154 0.900 12.469 -3.328 -18.290 -99.200 -91.000 HIS 155 0.900 10.579 3.287 -23.445 -99.200 -91.000 HIS 156 0.900 2.834 -3.195 -23.769 -99.200 -91.000 HIS 157 0.900 6.435 2.645 -27.942 -99.200 -91.000 HIS 158 0.900 -1.064 -0.429 -26.670 -99.200 -91.000 HIS 159 0.900 5.404 -1.893 -32.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kd7A12 MET 1 HA -0.01 -0.07 0.22 -0.75 4.52 3.91 2kd7A12 MET 1 HB2 -0.01 -0.01 0.12 -0.04 2.15 2.21 2kd7A12 MET 1 HB3 -0.01 -0.02 -0.02 -0.04 2.03 1.94 2kd7A12 MET 1 HG2 -0.00 -0.01 0.02 -0.04 2.63 2.59 2kd7A12 MET 1 HG3 -0.00 0.00 0.03 -0.04 2.56 2.54 2kd7A12 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 2kd7A12 GLY 2 H -0.01 0.23 0.12 -0.55 8.43 8.22 2kd7A12 GLY 2 HA2 -0.02 0.07 0.75 -0.51 4.01 4.30 2kd7A12 GLY 2 HA3 -0.02 0.06 0.26 -0.51 4.01 3.81 2kd7A12 THR 3 H -0.02 0.13 0.15 -0.55 8.28 7.99 2kd7A12 THR 3 HA -0.01 0.19 0.72 -0.75 4.39 4.54 2kd7A12 THR 3 HB -0.02 0.00 0.03 -0.04 4.32 4.30 2kd7A12 THR 3 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.07 2kd7A12 THR 4 H -0.03 -0.05 -0.06 -0.55 8.28 7.60 2kd7A12 THR 4 HA -0.02 0.18 0.66 -0.75 4.39 4.45 2kd7A12 THR 4 HB -0.08 0.10 0.00 -0.04 4.32 4.30 2kd7A12 THR 4 HG23 -0.04 -0.02 -0.17 -0.04 1.22 0.95 2kd7A12 ILE 5 H -0.02 0.58 0.31 -0.55 8.25 8.57 2kd7A12 ILE 5 HA 0.01 0.10 0.72 -0.75 4.18 4.26 2kd7A12 ILE 5 HB 0.15 -0.04 0.10 -0.04 1.89 2.05 2kd7A12 ILE 5 HG12 0.08 0.08 -0.02 -0.04 1.49 1.58 2kd7A12 ILE 5 HG13 0.17 -0.04 -0.17 -0.04 1.21 1.12 2kd7A12 ILE 5 HG23 0.26 0.03 -0.15 -0.04 0.93 1.03 2kd7A12 ILE 5 HD13 0.06 0.03 -0.27 -0.04 0.88 0.66 2kd7A12 SER 6 H -0.03 0.15 0.13 -0.55 8.46 8.16 2kd7A12 SER 6 HA -0.19 0.07 0.52 -0.75 4.49 4.14 2kd7A12 SER 6 HB2 -0.03 0.00 0.19 -0.04 3.95 4.07 2kd7A12 SER 6 HB3 -0.08 -0.00 0.08 -0.04 3.93 3.89 2kd7A12 LYS 7 H -0.43 0.21 0.17 -0.55 8.42 7.82 2kd7A12 LYS 7 HA -2.25 0.12 0.56 -0.75 4.32 2.00 2kd7A12 LYS 7 HB2 -0.52 0.08 0.08 -0.04 1.87 1.47 2kd7A12 LYS 7 HB3 -0.90 0.04 0.21 -0.04 1.79 1.11 2kd7A12 LYS 7 HG2 -2.52 -0.06 -0.04 -0.04 1.46 -1.20 2kd7A12 LYS 7 HG3 -0.78 0.10 0.09 -0.04 1.46 0.82 2kd7A12 LYS 7 HD2 -0.47 -0.01 0.13 -0.04 1.69 1.30 2kd7A12 LYS 7 HD3 -0.46 -0.06 0.19 -0.04 1.68 1.32 2kd7A12 LYS 7 HE2 -0.27 -0.05 -0.07 -0.04 2.99 2.56 2kd7A12 LYS 7 HE3 -0.24 0.11 -0.23 -0.04 2.99 2.59 2kd7A12 SER 8 H -0.20 0.07 -0.76 -0.55 8.46 7.02 2kd7A12 SER 8 HA -0.07 0.11 0.27 -0.75 4.49 4.05 2kd7A12 SER 8 HB2 0.01 0.02 0.03 -0.04 3.95 3.96 2kd7A12 SER 8 HB3 -0.02 0.03 0.05 -0.04 3.93 3.94 2kd7A12 GLY 9 H 0.15 0.10 -0.12 -0.55 8.43 8.01 2kd7A12 GLY 9 HA2 0.09 0.15 0.51 -0.51 4.01 4.24 2kd7A12 GLY 9 HA3 0.12 -0.02 0.25 -0.51 4.01 3.85 2kd7A12 TRP 10 H 0.35 0.21 -0.61 -0.55 7.97 7.37 2kd7A12 TRP 10 HA -0.03 0.21 0.49 -0.75 4.62 4.53 2kd7A12 TRP 10 HB2 -0.02 0.23 0.11 -0.04 3.23 3.52 2kd7A12 TRP 10 HB3 -0.02 -0.07 -0.05 -0.04 3.23 3.05 2kd7A12 TRP 10 HD1 -0.03 -0.15 -0.13 -0.04 7.22 6.86 2kd7A12 TRP 10 HE1 -0.03 0.06 0.01 -0.04 10.20 10.21 2kd7A12 TRP 10 HE3 -0.01 0.01 -0.07 -0.04 7.59 7.49 2kd7A12 TRP 10 HZ2 -0.02 -0.04 -0.12 -0.04 7.44 7.22 2kd7A12 TRP 10 HZ3 0.01 -0.00 -0.09 -0.04 7.13 7.00 2kd7A12 TRP 10 HH2 -0.00 -0.10 -0.06 -0.04 7.19 6.99 2kd7A12 GLU 11 H 0.06 0.41 0.37 -0.55 8.60 8.90 2kd7A12 GLU 11 HA 0.08 0.21 0.84 -0.75 4.29 4.66 2kd7A12 GLU 11 HB2 0.04 -0.05 0.08 -0.04 2.09 2.11 2kd7A12 GLU 11 HB3 0.05 0.14 -0.10 -0.04 1.99 2.03 2kd7A12 GLU 11 HG2 0.00 0.07 0.05 -0.04 2.34 2.43 2kd7A12 GLU 11 HG3 0.03 -0.14 -0.29 -0.04 2.34 1.89 2kd7A12 VAL 12 H 0.03 0.18 0.10 -0.55 8.24 8.00 2kd7A12 VAL 12 HA 0.04 0.15 0.86 -0.75 4.13 4.42 2kd7A12 VAL 12 HB -0.05 -0.03 0.05 -0.04 2.12 2.05 2kd7A12 VAL 12 HG13 0.02 -0.01 -0.31 -0.04 0.97 0.63 2kd7A12 VAL 12 HG23 -0.05 -0.01 -0.31 -0.04 0.95 0.53 2kd7A12 LEU 13 H 0.08 0.58 0.42 -0.55 8.37 8.90 2kd7A12 LEU 13 HA 0.08 0.10 0.58 -0.75 4.35 4.37 2kd7A12 LEU 13 HB2 0.10 0.00 0.09 -0.04 1.64 1.79 2kd7A12 LEU 13 HB3 0.09 -0.01 0.00 -0.04 1.64 1.68 2kd7A12 LEU 13 HG 0.10 -0.03 -0.02 -0.04 1.64 1.65 2kd7A12 LEU 13 HD13 0.28 -0.01 -0.14 -0.04 0.93 1.02 2kd7A12 LEU 13 HD23 0.07 0.01 -0.10 -0.04 0.89 0.83 2kd7A12 SER 14 H 0.08 0.38 0.27 -0.55 8.46 8.64 2kd7A12 SER 14 HA 0.04 0.22 0.91 -0.75 4.49 4.91 2kd7A12 SER 14 HB2 -0.01 0.05 -0.16 -0.04 3.95 3.80 2kd7A12 SER 14 HB3 -0.03 -0.12 0.04 -0.04 3.93 3.79 2kd7A12 PHE 15 H -0.24 0.32 0.19 -0.55 8.34 8.06 2kd7A12 PHE 15 HA -0.07 0.28 0.83 -0.75 4.62 4.91 2kd7A12 PHE 15 HB2 -0.02 -0.00 0.06 -0.04 3.15 3.14 2kd7A12 PHE 15 HB3 -0.07 0.03 -0.15 -0.04 3.06 2.84 2kd7A12 PHE 15 HD2 0.04 -0.02 -0.39 -0.04 7.28 6.86 2kd7A12 PHE 15 HE2 0.03 0.04 -0.10 -0.04 7.38 7.31 2kd7A12 PHE 15 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 2kd7A12 THR 16 H 0.16 0.14 0.19 -0.55 8.28 8.22 2kd7A12 THR 16 HA -0.02 0.19 0.79 -0.75 4.39 4.61 2kd7A12 THR 16 HB 0.38 -0.08 0.19 -0.04 4.32 4.77 2kd7A12 THR 16 HG23 0.19 0.07 0.04 -0.04 1.22 1.49 2kd7A12 THR 17 H 0.34 0.10 0.14 -0.55 8.28 8.31 2kd7A12 THR 17 HA 0.22 0.20 0.77 -0.75 4.39 4.83 2kd7A12 THR 17 HB 0.11 0.16 -0.23 -0.04 4.32 4.32 2kd7A12 THR 17 HG23 -0.39 0.01 -0.09 -0.04 1.22 0.71 2kd7A12 GLN 18 H 0.18 0.28 0.22 -0.55 8.47 8.60 2kd7A12 GLN 18 HA 0.17 0.32 0.51 -0.75 4.36 4.61 2kd7A12 GLN 18 HB2 0.13 -0.00 0.23 -0.04 2.15 2.46 2kd7A12 GLN 18 HB3 0.23 0.11 0.10 -0.04 2.02 2.41 2kd7A12 GLN 18 HG2 0.27 0.03 -0.12 -0.04 2.40 2.54 2kd7A12 GLN 18 HG3 0.08 -0.01 -0.04 -0.04 2.39 2.38 2kd7A12 GLN 18 HE21 0.01 0.03 -0.03 -0.04 6.97 6.94 2kd7A12 GLN 18 HE22 -0.15 0.03 -0.02 -0.04 7.69 7.51 2kd7A12 GLU 19 H 0.01 0.78 0.24 -0.55 8.60 9.09 2kd7A12 GLU 19 HA -0.05 0.01 0.76 -0.75 4.29 4.26 2kd7A12 GLU 19 HB2 0.14 0.19 -0.32 -0.04 2.09 2.06 2kd7A12 GLU 19 HB3 0.09 0.09 0.18 -0.04 1.99 2.31 2kd7A12 GLU 19 HG2 0.02 0.17 0.04 -0.04 2.34 2.54 2kd7A12 GLU 19 HG3 -0.07 -0.35 0.01 -0.04 2.34 1.88 2kd7A12 ALA 20 H -0.04 0.32 0.25 -0.55 8.40 8.39 2kd7A12 ALA 20 HA -0.04 0.32 0.65 -0.75 4.34 4.52 2kd7A12 ALA 20 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 2kd7A12 SER 21 H -0.12 -0.11 -0.05 -0.55 8.46 7.63 2kd7A12 SER 21 HA -0.08 0.29 0.88 -0.75 4.49 4.84 2kd7A12 SER 21 HB2 -0.11 0.04 -0.01 -0.04 3.95 3.83 2kd7A12 SER 21 HB3 -0.22 -0.10 0.12 -0.04 3.93 3.69 2kd7A12 GLY 22 H -0.30 -0.10 0.08 -0.55 8.43 7.57 2kd7A12 GLY 22 HA2 -0.17 0.14 0.38 -0.51 4.01 3.86 2kd7A12 GLY 22 HA3 -0.37 -0.05 0.31 -0.51 4.01 3.38 2kd7A12 GLU 23 H -0.03 -0.11 -0.31 -0.55 8.60 7.61 2kd7A12 GLU 23 HA 0.10 0.19 0.79 -0.75 4.29 4.63 2kd7A12 GLU 23 HB2 -0.01 0.39 0.07 -0.04 2.09 2.51 2kd7A12 GLU 23 HB3 0.04 -0.06 -0.21 -0.04 1.99 1.72 2kd7A12 GLU 23 HG2 0.09 -0.16 -0.07 -0.04 2.34 2.16 2kd7A12 GLU 23 HG3 0.30 -0.04 -0.14 -0.04 2.34 2.42 2kd7A12 GLY 24 H -0.04 0.12 -0.09 -0.55 8.43 7.88 2kd7A12 GLY 24 HA2 -0.03 0.22 0.13 -0.51 4.01 3.81 2kd7A12 GLY 24 HA3 -0.02 0.25 0.81 -0.51 4.01 4.54 2kd7A12 ALA 25 H -0.03 0.17 0.16 -0.55 8.40 8.15 2kd7A12 ALA 25 HA -0.04 -0.02 0.60 -0.75 4.34 4.12 2kd7A12 ALA 25 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 2kd7A12 GLY 26 H -0.06 0.10 0.23 -0.55 8.43 8.15 2kd7A12 GLY 26 HA2 -0.06 -0.03 0.33 -0.51 4.01 3.73 2kd7A12 GLY 26 HA3 -0.05 0.23 0.76 -0.51 4.01 4.44 2kd7A12 ASN 27 H -0.12 0.46 -0.25 -0.55 8.53 8.07 2kd7A12 ASN 27 HA -0.53 0.11 0.90 -0.75 4.76 4.49 2kd7A12 ASN 27 HB2 -0.12 0.03 -0.30 -0.04 2.88 2.46 2kd7A12 ASN 27 HB3 -0.41 -0.01 -0.08 -0.04 2.79 2.26 2kd7A12 ASN 27 HD21 -0.21 -0.04 0.04 -0.04 7.03 6.78 2kd7A12 ASN 27 HD22 0.04 0.05 -0.00 -0.04 7.74 7.79 2kd7A12 GLY 28 H -0.76 0.58 0.26 -0.55 8.43 7.96 2kd7A12 GLY 28 HA2 0.01 -0.04 0.28 -0.51 4.01 3.75 2kd7A12 GLY 28 HA3 -0.02 0.16 0.54 -0.51 4.01 4.18 2kd7A12 LEU 29 H -0.10 0.07 -0.54 -0.55 8.37 7.26 2kd7A12 LEU 29 HA 0.03 0.09 0.48 -0.75 4.35 4.20 2kd7A12 LEU 29 HB2 -0.05 -0.03 -0.01 -0.04 1.64 1.51 2kd7A12 LEU 29 HB3 -0.08 -0.04 0.05 -0.04 1.64 1.52 2kd7A12 LEU 29 HG -0.07 0.15 -0.03 -0.04 1.64 1.65 2kd7A12 LEU 29 HD13 -0.06 0.02 0.07 -0.04 0.93 0.93 2kd7A12 LEU 29 HD23 -0.05 0.02 -0.14 -0.04 0.89 0.69 2kd7A12 ALA 30 H -0.08 0.21 0.16 -0.55 8.40 8.14 2kd7A12 ALA 30 HA -0.15 0.12 0.34 -0.75 4.34 3.91 2kd7A12 ALA 30 HB3 -0.31 0.06 0.06 -0.04 1.41 1.18 2kd7A12 LYS 31 H -0.11 0.02 -0.38 -0.55 8.42 7.40 2kd7A12 LYS 31 HA -0.04 0.16 0.38 -0.75 4.32 4.06 2kd7A12 LYS 31 HB2 -0.03 0.14 0.02 -0.04 1.87 1.96 2kd7A12 LYS 31 HB3 -0.08 -0.01 0.03 -0.04 1.79 1.68 2kd7A12 LYS 31 HG2 -0.06 -0.17 -0.07 -0.04 1.46 1.11 2kd7A12 LYS 31 HG3 -0.04 0.08 -0.37 -0.04 1.46 1.10 2kd7A12 LYS 31 HD2 -0.03 0.10 -0.05 -0.04 1.69 1.68 2kd7A12 LYS 31 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2kd7A12 LYS 31 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 2kd7A12 LYS 31 HE3 -0.05 -0.12 -0.03 -0.04 2.99 2.75 2kd7A12 CYS 32 H 0.01 0.28 -0.50 -0.55 8.50 7.74 2kd7A12 CYS 32 HA -0.00 0.09 0.36 -0.75 4.58 4.27 2kd7A12 CYS 32 HB2 0.00 0.32 -0.14 -0.04 2.97 3.11 2kd7A12 CYS 32 HB3 -0.05 -0.10 0.08 -0.04 2.97 2.87 2kd7A12 LEU 33 H 0.05 0.21 -0.67 -0.55 8.37 7.41 2kd7A12 LEU 33 HA 0.15 0.31 0.50 -0.75 4.35 4.56 2kd7A12 LEU 33 HB2 0.04 -0.04 0.00 -0.04 1.64 1.60 2kd7A12 LEU 33 HB3 -0.07 0.14 -0.05 -0.04 1.64 1.63 2kd7A12 LEU 33 HG 0.07 -0.05 -0.01 -0.04 1.64 1.61 2kd7A12 LEU 33 HD13 0.25 0.01 -0.23 -0.04 0.93 0.93 2kd7A12 LEU 33 HD23 -0.25 -0.01 -0.08 -0.04 0.89 0.51 2kd7A12 ILE 34 H 0.03 0.31 -0.59 -0.55 8.25 7.45 2kd7A12 ILE 34 HA -0.02 0.18 0.71 -0.75 4.18 4.30 2kd7A12 ILE 34 HB 0.07 0.02 0.15 -0.04 1.89 2.09 2kd7A12 ILE 34 HG12 0.06 -0.10 -0.08 -0.04 1.49 1.33 2kd7A12 ILE 34 HG13 0.06 0.18 -0.16 -0.04 1.21 1.25 2kd7A12 ILE 34 HG23 0.27 -0.00 -0.19 -0.04 0.93 0.96 2kd7A12 ILE 34 HD13 0.23 -0.05 -0.28 -0.04 0.88 0.73 2kd7A12 ASP 35 H 0.01 0.22 -0.30 -0.55 8.40 7.77 2kd7A12 ASP 35 HA -0.02 0.14 0.33 -0.75 4.63 4.32 2kd7A12 ASP 35 HB2 -0.01 -0.11 0.22 -0.04 2.71 2.77 2kd7A12 ASP 35 HB3 -0.01 -0.07 0.04 -0.04 2.70 2.62 2kd7A12 GLY 36 H -0.02 0.06 -0.05 -0.55 8.43 7.87 2kd7A12 GLY 36 HA2 -0.08 0.00 0.09 -0.51 4.01 3.51 2kd7A12 GLY 36 HA3 -0.08 0.24 0.78 -0.51 4.01 4.45 2kd7A12 ASP 37 H 0.00 0.15 0.10 -0.55 8.40 8.11 2kd7A12 ASP 37 HA 0.00 0.16 0.61 -0.75 4.63 4.65 2kd7A12 ASP 37 HB2 -0.00 0.16 -0.30 -0.04 2.71 2.53 2kd7A12 ASP 37 HB3 0.02 -0.05 -0.08 -0.04 2.70 2.55 2kd7A12 THR 38 H 0.02 0.18 0.14 -0.55 8.28 8.07 2kd7A12 THR 38 HA 0.06 0.15 0.41 -0.75 4.39 4.26 2kd7A12 THR 38 HB 0.04 0.08 0.08 -0.04 4.32 4.48 2kd7A12 THR 38 HG23 0.02 0.00 0.02 -0.04 1.22 1.22 2kd7A12 GLU 39 H 0.06 -0.04 -0.27 -0.55 8.60 7.79 2kd7A12 GLU 39 HA 0.12 0.25 0.79 -0.75 4.29 4.70 2kd7A12 GLU 39 HB2 0.08 0.03 0.12 -0.04 2.09 2.28 2kd7A12 GLU 39 HB3 0.05 -0.02 0.00 -0.04 1.99 1.98 2kd7A12 GLU 39 HG2 0.04 -0.12 -0.03 -0.04 2.34 2.19 2kd7A12 GLU 39 HG3 0.05 0.06 -0.20 -0.04 2.34 2.20 2kd7A12 THR 40 H 0.09 0.12 -0.39 -0.55 8.28 7.56 2kd7A12 THR 40 HA -0.00 0.21 0.96 -0.75 4.39 4.80 2kd7A12 THR 40 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 2kd7A12 THR 40 HG23 -0.03 0.04 0.01 -0.04 1.22 1.21 2kd7A12 PHE 41 H -0.26 0.08 0.23 -0.55 8.34 7.84 2kd7A12 PHE 41 HA 0.13 0.59 0.80 -0.75 4.62 5.38 2kd7A12 PHE 41 HB2 0.11 0.04 -0.26 -0.04 3.15 3.00 2kd7A12 PHE 41 HB3 0.08 0.17 -0.29 -0.04 3.06 2.98 2kd7A12 PHE 41 HD2 0.08 0.09 -0.55 -0.04 7.28 6.85 2kd7A12 PHE 41 HE2 0.03 0.03 -0.12 -0.04 7.38 7.27 2kd7A12 PHE 41 HZ 0.01 0.03 -0.11 -0.04 7.32 7.21 2kd7A12 TRP 42 H 0.44 0.97 0.28 -0.55 7.97 9.11 2kd7A12 TRP 42 HA 0.03 0.07 0.65 -0.75 4.62 4.62 2kd7A12 TRP 42 HB2 0.02 -0.03 -0.07 -0.04 3.23 3.10 2kd7A12 TRP 42 HB3 0.06 0.02 0.04 -0.04 3.23 3.31 2kd7A12 TRP 42 HD1 -0.04 -0.09 -0.57 -0.04 7.22 6.49 2kd7A12 TRP 42 HE1 -0.03 0.47 0.12 -0.04 10.20 10.72 2kd7A12 TRP 42 HE3 -0.01 -0.00 -0.17 -0.04 7.59 7.37 2kd7A12 TRP 42 HZ2 -0.22 -0.04 -0.09 -0.04 7.44 7.05 2kd7A12 TRP 42 HZ3 -0.09 -0.01 -0.16 -0.04 7.13 6.83 2kd7A12 TRP 42 HH2 -0.09 0.01 -0.11 -0.04 7.19 6.96 2kd7A12 HIS 43 H -0.19 0.48 0.20 -0.55 8.41 8.35 2kd7A12 HIS 43 HA -0.51 0.42 1.03 -0.75 4.63 4.82 2kd7A12 HIS 43 HB2 0.30 -0.01 -0.15 -0.04 3.26 3.36 2kd7A12 HIS 43 HB3 0.06 -0.10 0.12 -0.04 3.20 3.22 2kd7A12 HIS 43 HD2 -0.07 -0.02 -0.04 -0.04 6.97 6.80 2kd7A12 HIS 43 HE1 -0.05 -0.06 0.00 -0.04 7.75 7.59 2kd7A12 ALA 44 H -0.95 0.52 0.26 -0.55 8.40 7.69 2kd7A12 ALA 44 HA -0.47 -0.00 0.43 -0.75 4.34 3.55 2kd7A12 ALA 44 HB3 -0.47 -0.00 0.07 -0.04 1.41 0.97 2kd7A12 LYS 45 H -0.06 0.05 0.06 -0.55 8.42 7.92 2kd7A12 LYS 45 HA -0.01 -0.12 0.41 -0.75 4.32 3.83 2kd7A12 LYS 45 HB2 0.01 0.05 0.01 -0.04 1.87 1.90 2kd7A12 LYS 45 HB3 0.02 0.03 0.17 -0.04 1.79 1.97 2kd7A12 LYS 45 HG2 -0.08 0.13 -0.33 -0.04 1.46 1.14 2kd7A12 LYS 45 HG3 -0.12 -0.21 0.10 -0.04 1.46 1.19 2kd7A12 LYS 45 HD2 -0.05 0.07 0.02 -0.04 1.69 1.69 2kd7A12 LYS 45 HD3 0.00 -0.05 0.09 -0.04 1.68 1.69 2kd7A12 LYS 45 HE2 0.04 -0.16 0.07 -0.04 2.99 2.90 2kd7A12 LYS 45 HE3 0.01 0.41 -0.06 -0.04 2.99 3.30 2kd7A12 TRP 46 H -0.24 -0.06 0.25 -0.55 7.97 7.37 2kd7A12 TRP 46 HA 0.03 0.23 0.81 -0.75 4.62 4.92 2kd7A12 TRP 46 HB2 0.03 -0.01 0.03 -0.04 3.23 3.24 2kd7A12 TRP 46 HB3 0.08 0.11 -0.05 -0.04 3.23 3.33 2kd7A12 TRP 46 HD1 0.03 0.20 0.07 -0.04 7.22 7.48 2kd7A12 TRP 46 HE1 -0.25 0.03 -0.06 -0.04 10.20 9.88 2kd7A12 TRP 46 HE3 0.00 -0.02 -0.25 -0.04 7.59 7.28 2kd7A12 TRP 46 HZ2 -0.06 0.12 -0.00 -0.04 7.44 7.46 2kd7A12 TRP 46 HZ3 -0.01 0.00 -0.04 -0.04 7.13 7.04 2kd7A12 TRP 46 HH2 -0.02 0.05 -0.01 -0.04 7.19 7.16 2kd7A12 GLN 47 H -1.00 -0.11 0.14 -0.55 8.47 6.95 2kd7A12 GLN 47 HA -0.39 0.10 0.61 -0.75 4.36 3.93 2kd7A12 GLN 47 HB2 -0.69 -0.15 0.17 -0.04 2.15 1.43 2kd7A12 GLN 47 HB3 -0.43 0.10 -0.00 -0.04 2.02 1.64 2kd7A12 GLN 47 HG2 -1.28 0.07 0.03 -0.04 2.40 1.18 2kd7A12 GLN 47 HG3 -2.69 -0.08 0.07 -0.04 2.39 -0.35 2kd7A12 GLN 47 HE21 -0.13 0.08 -0.04 -0.04 6.97 6.84 2kd7A12 GLN 47 HE22 -0.19 0.01 -0.01 -0.04 7.69 7.47 2kd7A12 GLY 48 H -0.08 0.16 0.19 -0.55 8.43 8.15 2kd7A12 GLY 48 HA2 -0.04 -0.00 0.34 -0.51 4.01 3.80 2kd7A12 GLY 48 HA3 -0.07 0.15 0.62 -0.51 4.01 4.20 2kd7A12 GLY 49 H 0.01 0.16 -0.59 -0.55 8.43 7.46 2kd7A12 GLY 49 HA2 0.07 -0.07 0.34 -0.51 4.01 3.83 2kd7A12 GLY 49 HA3 0.03 0.21 0.77 -0.51 4.01 4.51 2kd7A12 SER 50 H 0.10 0.01 0.12 -0.55 8.46 8.14 2kd7A12 SER 50 HA 0.10 0.33 0.60 -0.75 4.49 4.76 2kd7A12 SER 50 HB2 0.13 -0.12 0.10 -0.04 3.95 4.02 2kd7A12 SER 50 HB3 0.18 0.07 0.13 -0.04 3.93 4.27 2kd7A12 ASP 51 H 0.17 0.02 0.18 -0.55 8.40 8.22 2kd7A12 ASP 51 HA 0.10 0.12 0.47 -0.75 4.63 4.57 2kd7A12 ASP 51 HB2 0.40 -0.13 0.01 -0.04 2.71 2.95 2kd7A12 ASP 51 HB3 0.18 0.12 0.09 -0.04 2.70 3.05 2kd7A12 PRO 52 HA -0.04 -0.00 0.48 -0.51 4.44 4.36 2kd7A12 PRO 52 HB2 -0.05 0.12 -0.04 -0.04 2.28 2.28 2kd7A12 PRO 52 HB3 -0.03 -0.01 0.10 -0.04 2.02 2.03 2kd7A12 PRO 52 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 2kd7A12 PRO 52 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2kd7A12 PRO 52 HD2 0.04 0.10 0.19 -0.04 3.68 3.97 2kd7A12 PRO 52 HD3 0.05 0.12 0.23 -0.04 3.65 4.01 2kd7A12 LEU 53 H -0.19 0.05 0.09 -0.55 8.37 7.77 2kd7A12 LEU 53 HA -0.62 0.05 0.39 -0.75 4.35 3.42 2kd7A12 LEU 53 HB2 -0.18 -0.03 0.01 -0.04 1.64 1.39 2kd7A12 LEU 53 HB3 -0.22 -0.04 -0.13 -0.04 1.64 1.21 2kd7A12 LEU 53 HG -0.49 0.01 -0.17 -0.04 1.64 0.95 2kd7A12 LEU 53 HD13 -0.10 -0.00 -0.26 -0.04 0.93 0.53 2kd7A12 LEU 53 HD23 -0.41 0.04 -0.08 -0.04 0.89 0.40 2kd7A12 PRO 54 HA -0.24 0.15 0.39 -0.51 4.44 4.23 2kd7A12 PRO 54 HB2 -0.09 0.02 -0.30 -0.04 2.28 1.87 2kd7A12 PRO 54 HB3 -0.10 -0.21 0.03 -0.04 2.02 1.70 2kd7A12 PRO 54 HG2 -0.09 0.02 -0.06 -0.04 2.03 1.86 2kd7A12 PRO 54 HG3 -0.08 -0.01 -0.01 -0.04 2.03 1.88 2kd7A12 PRO 54 HD2 -0.09 0.12 0.17 -0.04 3.68 3.84 2kd7A12 PRO 54 HD3 -0.09 0.06 0.20 -0.04 3.65 3.78 2kd7A12 TYR 55 H -0.09 0.57 0.26 -0.55 8.29 8.47 2kd7A12 TYR 55 HA 0.04 0.16 0.88 -0.75 4.56 4.90 2kd7A12 TYR 55 HB2 0.16 -0.03 0.19 -0.04 3.06 3.35 2kd7A12 TYR 55 HB3 0.26 -0.05 0.01 -0.04 2.98 3.15 2kd7A12 TYR 55 HD2 0.11 -0.01 -0.08 -0.04 7.15 7.14 2kd7A12 TYR 55 HE2 0.03 0.01 -0.21 -0.04 6.85 6.64 2kd7A12 ASP 56 H 0.08 0.22 0.15 -0.55 8.40 8.30 2kd7A12 ASP 56 HA -0.09 0.25 1.02 -0.75 4.63 5.06 2kd7A12 ASP 56 HB2 -0.10 0.03 -0.19 -0.04 2.71 2.41 2kd7A12 ASP 56 HB3 -0.09 0.00 -0.00 -0.04 2.70 2.56 2kd7A12 ILE 57 H -0.15 0.67 0.24 -0.55 8.25 8.46 2kd7A12 ILE 57 HA -0.07 0.32 1.12 -0.75 4.18 4.80 2kd7A12 ILE 57 HB -0.25 -0.06 0.23 -0.04 1.89 1.77 2kd7A12 ILE 57 HG12 -0.25 -0.06 -0.02 -0.04 1.49 1.12 2kd7A12 ILE 57 HG13 -0.30 -0.02 -0.31 -0.04 1.21 0.54 2kd7A12 ILE 57 HG23 -0.19 0.01 -0.10 -0.04 0.93 0.60 2kd7A12 ILE 57 HD13 -1.39 0.01 -0.04 -0.04 0.88 -0.58 2kd7A12 VAL 58 H -0.03 0.77 0.29 -0.55 8.24 8.72 2kd7A12 VAL 58 HA -0.07 0.19 0.95 -0.75 4.13 4.45 2kd7A12 VAL 58 HB 0.01 -0.13 0.19 -0.04 2.12 2.16 2kd7A12 VAL 58 HG13 0.21 0.00 -0.18 -0.04 0.97 0.97 2kd7A12 VAL 58 HG23 -0.25 0.02 -0.19 -0.04 0.95 0.49 2kd7A12 ILE 59 H 0.08 0.87 0.46 -0.55 8.25 9.10 2kd7A12 ILE 59 HA 0.04 0.16 1.14 -0.75 4.18 4.76 2kd7A12 ILE 59 HB -0.02 0.00 0.12 -0.04 1.89 1.96 2kd7A12 ILE 59 HG12 0.02 0.01 -0.21 -0.04 1.49 1.27 2kd7A12 ILE 59 HG13 -0.01 -0.08 -0.36 -0.04 1.21 0.72 2kd7A12 ILE 59 HG23 0.05 0.04 -0.20 -0.04 0.93 0.77 2kd7A12 ILE 59 HD13 0.08 0.00 -0.15 -0.04 0.88 0.77 2kd7A12 ASP 60 H -0.01 0.62 0.36 -0.55 8.40 8.81 2kd7A12 ASP 60 HA -0.28 0.10 1.05 -0.75 4.63 4.75 2kd7A12 ASP 60 HB2 0.03 -0.01 0.04 -0.04 2.71 2.73 2kd7A12 ASP 60 HB3 -0.08 0.05 0.19 -0.04 2.70 2.83 2kd7A12 MET 61 H -0.54 0.62 0.37 -0.55 8.47 8.37 2kd7A12 MET 61 HA -1.36 0.09 0.54 -0.75 4.52 3.04 2kd7A12 MET 61 HB2 -0.56 0.25 0.20 -0.04 2.15 2.00 2kd7A12 MET 61 HB3 -0.83 -0.03 0.11 -0.04 2.03 1.24 2kd7A12 MET 61 HG2 -2.69 -0.02 -0.10 -0.04 2.63 -0.22 2kd7A12 MET 61 HG3 -0.82 -0.01 -0.05 -0.04 2.56 1.65 2kd7A12 MET 61 HE3 -0.23 0.02 -0.24 -0.04 2.10 1.61 2kd7A12 LYS 62 H -0.39 0.00 -0.21 -0.55 8.42 7.26 2kd7A12 LYS 62 HA -0.22 -0.03 0.24 -0.75 4.32 3.56 2kd7A12 LYS 62 HB2 -0.03 0.20 -0.09 -0.04 1.87 1.90 2kd7A12 LYS 62 HB3 -0.07 -0.05 0.14 -0.04 1.79 1.78 2kd7A12 LYS 62 HG2 -0.08 0.05 -0.43 -0.04 1.46 0.96 2kd7A12 LYS 62 HG3 -0.00 0.11 -0.06 -0.04 1.46 1.47 2kd7A12 LYS 62 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.56 2kd7A12 LYS 62 HD3 -0.15 -0.11 -0.02 -0.04 1.68 1.35 2kd7A12 LYS 62 HE2 -0.06 0.01 0.02 -0.04 2.99 2.91 2kd7A12 LYS 62 HE3 -0.02 0.08 0.00 -0.04 2.99 3.01 2kd7A12 GLN 63 H -0.26 0.13 -0.56 -0.55 8.47 7.23 2kd7A12 GLN 63 HA -0.14 0.03 0.52 -0.75 4.36 4.02 2kd7A12 GLN 63 HB2 -0.04 0.11 0.10 -0.04 2.15 2.27 2kd7A12 GLN 63 HB3 -0.05 0.11 -0.08 -0.04 2.02 1.96 2kd7A12 GLN 63 HG2 -0.03 0.28 -0.17 -0.04 2.40 2.44 2kd7A12 GLN 63 HG3 -0.01 -0.04 -0.26 -0.04 2.39 2.04 2kd7A12 GLN 63 HE21 0.28 0.11 0.00 -0.04 6.97 7.33 2kd7A12 GLN 63 HE22 0.14 -0.07 0.01 -0.04 7.69 7.72 2kd7A12 ASN 64 H -0.09 0.19 0.07 -0.55 8.53 8.15 2kd7A12 ASN 64 HA -0.12 0.15 0.52 -0.75 4.76 4.56 2kd7A12 ASN 64 HB2 -0.05 0.15 -0.09 -0.04 2.88 2.85 2kd7A12 ASN 64 HB3 -0.05 -0.05 -0.12 -0.04 2.79 2.53 2kd7A12 ASN 64 HD21 -0.03 0.39 0.04 -0.04 7.03 7.39 2kd7A12 ASN 64 HD22 -0.05 -0.10 -0.00 -0.04 7.74 7.55 2kd7A12 ILE 65 H -0.08 0.86 0.45 -0.55 8.25 8.93 2kd7A12 ILE 65 HA -0.00 0.26 1.00 -0.75 4.18 4.69 2kd7A12 ILE 65 HB -0.03 0.00 0.02 -0.04 1.89 1.84 2kd7A12 ILE 65 HG12 0.04 -0.02 -0.17 -0.04 1.49 1.30 2kd7A12 ILE 65 HG13 -0.05 0.12 -0.58 -0.04 1.21 0.66 2kd7A12 ILE 65 HG23 0.07 -0.02 -0.33 -0.04 0.93 0.61 2kd7A12 ILE 65 HD13 0.17 -0.01 -0.12 -0.04 0.88 0.87 2kd7A12 GLN 66 H 0.01 0.73 0.27 -0.55 8.47 8.94 2kd7A12 GLN 66 HA 0.00 0.18 0.76 -0.75 4.36 4.55 2kd7A12 GLN 66 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 2kd7A12 GLN 66 HB3 0.02 -0.10 0.22 -0.04 2.02 2.12 2kd7A12 GLN 66 HG2 0.02 -0.00 -0.08 -0.04 2.40 2.29 2kd7A12 GLN 66 HG3 0.02 0.06 -0.32 -0.04 2.39 2.10 2kd7A12 GLN 66 HE21 0.00 -0.07 -0.18 -0.04 6.97 6.68 2kd7A12 GLN 66 HE22 0.00 -0.01 -0.11 -0.04 7.69 7.54 2kd7A12 ILE 67 H 0.01 0.80 0.38 -0.55 8.25 8.89 2kd7A12 ILE 67 HA 0.03 -0.03 0.43 -0.75 4.18 3.86 2kd7A12 ILE 67 HB 0.03 0.05 0.18 -0.04 1.89 2.11 2kd7A12 ILE 67 HG12 0.01 0.21 0.16 -0.04 1.49 1.83 2kd7A12 ILE 67 HG13 0.03 -0.05 -0.02 -0.04 1.21 1.12 2kd7A12 ILE 67 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.68 2kd7A12 ILE 67 HD13 0.02 -0.03 -0.18 -0.04 0.88 0.65 2kd7A12 ALA 68 H 0.01 0.22 0.32 -0.55 8.40 8.40 2kd7A12 ALA 68 HA 0.03 0.17 0.91 -0.75 4.34 4.70 2kd7A12 ALA 68 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2kd7A12 GLN 69 H -0.03 0.43 0.37 -0.55 8.47 8.70 2kd7A12 GLN 69 HA -0.10 0.16 0.86 -0.75 4.36 4.52 2kd7A12 GLN 69 HB2 -0.23 0.06 -0.18 -0.04 2.15 1.75 2kd7A12 GLN 69 HB3 -0.15 -0.05 0.04 -0.04 2.02 1.83 2kd7A12 GLN 69 HG2 -0.24 -0.02 -0.23 -0.04 2.40 1.87 2kd7A12 GLN 69 HG3 -0.56 0.04 -0.35 -0.04 2.39 1.49 2kd7A12 GLN 69 HE21 -1.70 0.04 -0.13 -0.04 6.97 5.13 2kd7A12 GLN 69 HE22 -0.53 -0.01 -0.09 -0.04 7.69 7.01 2kd7A12 VAL 70 H -0.12 0.70 0.33 -0.55 8.24 8.60 2kd7A12 VAL 70 HA -0.05 0.15 1.14 -0.75 4.13 4.62 2kd7A12 VAL 70 HB -0.48 -0.01 0.09 -0.04 2.12 1.68 2kd7A12 VAL 70 HG13 -0.18 0.01 -0.20 -0.04 0.97 0.56 2kd7A12 VAL 70 HG23 -0.15 -0.01 -0.18 -0.04 0.95 0.56 2kd7A12 GLU 71 H 0.00 0.89 0.37 -0.55 8.60 9.32 2kd7A12 GLU 71 HA 0.02 0.37 1.03 -0.75 4.29 4.96 2kd7A12 GLU 71 HB2 0.00 -0.01 0.05 -0.04 2.09 2.09 2kd7A12 GLU 71 HB3 0.00 -0.03 -0.17 -0.04 1.99 1.76 2kd7A12 GLU 71 HG2 -0.09 0.00 -0.23 -0.04 2.34 1.99 2kd7A12 GLU 71 HG3 -0.07 -0.02 -0.25 -0.04 2.34 1.96 2kd7A12 LEU 72 H 0.17 0.62 0.29 -0.55 8.37 8.90 2kd7A12 LEU 72 HA 0.24 0.23 1.10 -0.75 4.35 5.17 2kd7A12 LEU 72 HB2 0.58 0.01 0.19 -0.04 1.64 2.38 2kd7A12 LEU 72 HB3 0.60 -0.00 -0.04 -0.04 1.64 2.16 2kd7A12 LEU 72 HG 0.50 0.01 -0.23 -0.04 1.64 1.88 2kd7A12 LEU 72 HD13 0.66 -0.01 -0.12 -0.04 0.93 1.42 2kd7A12 LEU 72 HD23 0.36 0.03 -0.04 -0.04 0.89 1.19 2kd7A12 LEU 73 H 0.17 0.78 0.25 -0.55 8.37 9.03 2kd7A12 LEU 73 HA 0.08 0.20 0.91 -0.75 4.35 4.78 2kd7A12 LEU 73 HB2 0.06 -0.07 0.01 -0.04 1.64 1.60 2kd7A12 LEU 73 HB3 0.10 -0.17 0.29 -0.04 1.64 1.82 2kd7A12 LEU 73 HG 0.07 0.22 -0.06 -0.04 1.64 1.83 2kd7A12 LEU 73 HD13 0.02 0.02 -0.09 -0.04 0.93 0.84 2kd7A12 LEU 73 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 2kd7A12 PRO 74 HA 0.32 0.02 0.57 -0.51 4.44 4.84 2kd7A12 PRO 74 HB2 0.07 0.23 0.16 -0.04 2.28 2.70 2kd7A12 PRO 74 HB3 0.26 -0.02 0.23 -0.04 2.02 2.44 2kd7A12 PRO 74 HG2 -0.10 -0.12 0.24 -0.04 2.03 2.00 2kd7A12 PRO 74 HG3 -0.19 -0.00 0.09 -0.04 2.03 1.89 2kd7A12 PRO 74 HD2 0.02 0.21 -0.01 -0.04 3.68 3.86 2kd7A12 PRO 74 HD3 0.04 0.39 0.25 -0.04 3.65 4.30 2kd7A12 ARG 75 H 0.11 0.36 0.23 -0.55 8.46 8.61 2kd7A12 ARG 75 HA 0.02 0.11 0.30 -0.75 4.34 4.02 2kd7A12 ARG 75 HB2 -0.04 -0.10 -0.26 -0.04 1.90 1.45 2kd7A12 ARG 75 HB3 -0.06 0.08 -0.03 -0.04 1.80 1.75 2kd7A12 ARG 75 HG2 -0.20 0.02 -0.08 -0.04 1.67 1.37 2kd7A12 ARG 75 HG3 -0.37 0.04 -0.09 -0.04 1.67 1.21 2kd7A12 ARG 75 HD2 -0.46 -0.05 -0.15 -0.04 3.22 2.51 2kd7A12 ARG 75 HD3 -0.22 -0.02 -0.13 -0.04 3.22 2.81 2kd7A12 GLY 76 H 0.03 -0.02 -0.43 -0.55 8.43 7.46 2kd7A12 GLY 76 HA2 -0.00 0.05 -0.03 -0.51 4.01 3.51 2kd7A12 GLY 76 HA3 -0.01 0.20 0.74 -0.51 4.01 4.42 2kd7A12 ARG 77 H -0.02 0.11 0.05 -0.55 8.46 8.06 2kd7A12 ARG 77 HA -0.02 0.14 0.61 -0.75 4.34 4.32 2kd7A12 ARG 77 HB2 -0.02 0.01 0.07 -0.04 1.90 1.92 2kd7A12 ARG 77 HB3 -0.02 -0.00 0.01 -0.04 1.80 1.75 2kd7A12 ARG 77 HG2 -0.01 0.14 -0.08 -0.04 1.67 1.68 2kd7A12 ARG 77 HG3 -0.01 -0.09 -0.03 -0.04 1.67 1.50 2kd7A12 ARG 77 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.17 2kd7A12 ARG 77 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 2kd7A12 GLY 78 H -0.03 0.15 -0.02 -0.55 8.43 7.98 2kd7A12 GLY 78 HA2 -0.04 -0.00 0.32 -0.51 4.01 3.78 2kd7A12 GLY 78 HA3 -0.05 0.24 0.63 -0.51 4.01 4.32 2kd7A12 SER 79 H -0.05 0.31 -0.24 -0.55 8.46 7.93 2kd7A12 SER 79 HA -0.08 0.14 0.90 -0.75 4.49 4.70 2kd7A12 SER 79 HB2 -0.07 0.04 0.00 -0.04 3.95 3.87 2kd7A12 SER 79 HB3 -0.05 0.01 -0.05 -0.04 3.93 3.80 2kd7A12 ASN 80 H -0.06 0.15 0.02 -0.55 8.53 8.10 2kd7A12 ASN 80 HA -0.02 0.02 0.37 -0.75 4.76 4.38 2kd7A12 ASN 80 HB2 -0.02 0.02 -0.01 -0.04 2.88 2.82 2kd7A12 ASN 80 HB3 -0.04 0.02 0.06 -0.04 2.79 2.79 2kd7A12 ASN 80 HD21 -0.05 -0.01 -0.04 -0.04 7.03 6.88 2kd7A12 ASN 80 HD22 -0.03 0.02 -0.06 -0.04 7.74 7.63 2kd7A12 ASN 81 H 0.01 0.16 0.14 -0.55 8.53 8.30 2kd7A12 ASN 81 HA -0.03 0.21 0.89 -0.75 4.76 5.08 2kd7A12 ASN 81 HB2 0.05 0.16 0.01 -0.04 2.88 3.06 2kd7A12 ASN 81 HB3 0.13 -0.03 0.26 -0.04 2.79 3.11 2kd7A12 ASN 81 HD21 0.19 0.16 0.15 -0.04 7.03 7.48 2kd7A12 ASN 81 HD22 0.02 -0.06 -0.02 -0.04 7.74 7.64 2kd7A12 PRO 82 HA 0.03 0.17 0.48 -0.51 4.44 4.61 2kd7A12 PRO 82 HB2 0.01 0.03 0.20 -0.04 2.28 2.47 2kd7A12 PRO 82 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 2kd7A12 PRO 82 HG2 -0.01 -0.03 0.03 -0.04 2.03 1.98 2kd7A12 PRO 82 HG3 -0.02 -0.00 0.00 -0.04 2.03 1.97 2kd7A12 PRO 82 HD2 -0.05 0.40 0.08 -0.04 3.68 4.07 2kd7A12 PRO 82 HD3 -0.04 0.23 -0.11 -0.04 3.65 3.69 2kd7A12 ILE 83 H 0.06 0.09 -0.60 -0.55 8.25 7.25 2kd7A12 ILE 83 HA 0.02 -0.01 0.75 -0.75 4.18 4.18 2kd7A12 ILE 83 HB -0.12 -0.01 0.00 -0.04 1.89 1.72 2kd7A12 ILE 83 HG12 -0.04 0.06 -0.00 -0.04 1.49 1.47 2kd7A12 ILE 83 HG13 -0.08 0.02 0.03 -0.04 1.21 1.13 2kd7A12 ILE 83 HG23 -0.13 0.00 -0.28 -0.04 0.93 0.48 2kd7A12 ILE 83 HD13 -0.26 -0.02 -0.05 -0.04 0.88 0.51 2kd7A12 LYS 84 H 0.04 0.05 0.12 -0.55 8.42 8.08 2kd7A12 LYS 84 HA 0.11 0.25 0.70 -0.75 4.32 4.63 2kd7A12 LYS 84 HB2 0.04 -0.22 -0.15 -0.04 1.87 1.50 2kd7A12 LYS 84 HB3 0.05 0.03 -0.05 -0.04 1.79 1.77 2kd7A12 LYS 84 HG2 0.03 0.19 0.00 -0.04 1.46 1.65 2kd7A12 LYS 84 HG3 0.05 -0.02 -0.01 -0.04 1.46 1.44 2kd7A12 LYS 84 HD2 0.06 -0.10 -0.60 -0.04 1.69 1.02 2kd7A12 LYS 84 HD3 0.03 0.19 -0.30 -0.04 1.68 1.56 2kd7A12 LYS 84 HE2 0.03 0.02 0.00 -0.04 2.99 2.99 2kd7A12 LYS 84 HE3 0.04 -0.05 -0.06 -0.04 2.99 2.89 2kd7A12 VAL 85 H 0.03 0.01 0.12 -0.55 8.24 7.85 2kd7A12 VAL 85 HA 0.07 0.33 1.00 -0.75 4.13 4.77 2kd7A12 VAL 85 HB -0.01 -0.16 -0.01 -0.04 2.12 1.89 2kd7A12 VAL 85 HG13 -0.04 0.04 -0.20 -0.04 0.97 0.73 2kd7A12 VAL 85 HG23 0.02 0.02 -0.15 -0.04 0.95 0.80 2kd7A12 VAL 86 H -0.01 0.74 0.31 -0.55 8.24 8.73 2kd7A12 VAL 86 HA -0.19 0.19 0.98 -0.75 4.13 4.36 2kd7A12 VAL 86 HB -0.54 0.02 -0.09 -0.04 2.12 1.46 2kd7A12 VAL 86 HG13 -0.10 -0.01 -0.26 -0.04 0.97 0.55 2kd7A12 VAL 86 HG23 -0.05 -0.01 -0.17 -0.04 0.95 0.68 2kd7A12 GLU 87 H -0.33 0.61 0.33 -0.55 8.60 8.66 2kd7A12 GLU 87 HA -0.31 0.23 1.22 -0.75 4.29 4.68 2kd7A12 GLU 87 HB2 -0.17 0.08 0.17 -0.04 2.09 2.13 2kd7A12 GLU 87 HB3 -0.13 -0.00 -0.02 -0.04 1.99 1.79 2kd7A12 GLU 87 HG2 -0.14 0.02 -0.02 -0.04 2.34 2.17 2kd7A12 GLU 87 HG3 -0.14 -0.06 -0.27 -0.04 2.34 1.83 2kd7A12 PHE 88 H -0.08 0.80 0.38 -0.55 8.34 8.89 2kd7A12 PHE 88 HA -0.01 0.22 1.10 -0.75 4.62 5.17 2kd7A12 PHE 88 HB2 0.06 -0.08 0.10 -0.04 3.15 3.19 2kd7A12 PHE 88 HB3 0.05 0.02 0.02 -0.04 3.06 3.11 2kd7A12 PHE 88 HD2 0.05 0.06 -0.08 -0.04 7.28 7.27 2kd7A12 PHE 88 HE2 -0.19 -0.01 -0.18 -0.04 7.38 6.96 2kd7A12 PHE 88 HZ -0.54 0.01 -0.17 -0.04 7.32 6.58 2kd7A12 ALA 89 H 0.14 0.77 0.42 -0.55 8.40 9.18 2kd7A12 ALA 89 HA 0.18 0.20 0.98 -0.75 4.34 4.94 2kd7A12 ALA 89 HB3 0.11 -0.01 -0.18 -0.04 1.41 1.29 2kd7A12 ALA 90 H 0.27 0.57 0.29 -0.55 8.40 8.98 2kd7A12 ALA 90 HA 0.34 0.18 0.94 -0.75 4.34 5.04 2kd7A12 ALA 90 HB3 0.08 0.02 0.01 -0.04 1.41 1.48 2kd7A12 SER 91 H -0.11 0.71 0.32 -0.55 8.46 8.83 2kd7A12 SER 91 HA -0.31 0.27 0.74 -0.75 4.49 4.43 2kd7A12 SER 91 HB2 -1.64 0.16 -0.37 -0.04 3.95 2.06 2kd7A12 SER 91 HB3 -1.61 -0.02 -0.08 -0.04 3.93 2.17 2kd7A12 GLU 92 H -0.21 0.23 0.27 -0.55 8.60 8.34 2kd7A12 GLU 92 HA -0.09 -0.36 0.94 -0.75 4.29 4.03 2kd7A12 GLU 92 HB2 -0.08 0.06 0.02 -0.04 2.09 2.04 2kd7A12 GLU 92 HB3 -0.08 0.18 0.14 -0.04 1.99 2.19 2kd7A12 GLU 92 HG2 -0.07 0.11 0.10 -0.04 2.34 2.44 2kd7A12 GLU 92 HG3 -0.11 0.02 0.22 -0.04 2.34 2.44 2kd7A12 ASP 93 H -0.19 -0.03 0.09 -0.55 8.40 7.73 2kd7A12 ASP 93 HA 0.11 0.30 0.84 -0.75 4.63 5.12 2kd7A12 ASP 93 HB2 -0.07 -0.02 -0.11 -0.04 2.71 2.48 2kd7A12 ASP 93 HB3 -0.10 -0.01 0.01 -0.04 2.70 2.56 2kd7A12 ASN 94 H -0.50 -0.07 -0.26 -0.55 8.53 7.16 2kd7A12 ASN 94 HA -1.09 0.01 0.12 -0.75 4.76 3.04 2kd7A12 ASN 94 HB2 -1.89 -0.04 -0.32 -0.04 2.88 0.58 2kd7A12 ASN 94 HB3 -0.49 0.23 0.07 -0.04 2.79 2.56 2kd7A12 ASN 94 HD21 -0.47 0.01 -0.10 -0.04 7.03 6.42 2kd7A12 ASN 94 HD22 -0.02 0.00 -0.09 -0.04 7.74 7.60 2kd7A12 VAL 95 H -0.57 -0.15 -0.21 -0.55 8.24 6.76 2kd7A12 VAL 95 HA -0.15 0.29 0.78 -0.75 4.13 4.30 2kd7A12 VAL 95 HB -0.17 -0.22 0.08 -0.04 2.12 1.78 2kd7A12 VAL 95 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.79 2kd7A12 VAL 95 HG23 -0.12 0.05 -0.29 -0.04 0.95 0.55 2kd7A12 ASN 96 H -0.25 0.04 0.09 -0.55 8.53 7.87 2kd7A12 ASN 96 HA -0.06 0.18 0.64 -0.75 4.76 4.77 2kd7A12 ASN 96 HB2 -0.12 -0.09 0.22 -0.04 2.88 2.84 2kd7A12 ASN 96 HB3 -0.06 0.09 -0.00 -0.04 2.79 2.79 2kd7A12 ASN 96 HD21 -0.10 -0.11 0.07 -0.04 7.03 6.86 2kd7A12 ASN 96 HD22 -0.05 0.07 -0.00 -0.04 7.74 7.71 2kd7A12 TRP 97 H 0.14 0.28 0.12 -0.55 7.97 7.97 2kd7A12 TRP 97 HA -0.02 0.21 0.70 -0.75 4.62 4.75 2kd7A12 TRP 97 HB2 -0.03 0.03 0.09 -0.04 3.23 3.27 2kd7A12 TRP 97 HB3 -0.02 -0.02 -0.15 -0.04 3.23 3.00 2kd7A12 TRP 97 HD1 -0.06 0.12 -0.09 -0.04 7.22 7.15 2kd7A12 TRP 97 HE1 -0.11 0.09 -0.24 -0.04 10.20 9.90 2kd7A12 TRP 97 HE3 -0.01 -0.00 -0.52 -0.04 7.59 7.01 2kd7A12 TRP 97 HZ2 -0.19 0.05 -0.18 -0.04 7.44 7.08 2kd7A12 TRP 97 HZ3 0.00 0.03 -0.47 -0.04 7.13 6.65 2kd7A12 TRP 97 HH2 -0.02 0.02 -0.26 -0.04 7.19 6.88 2kd7A12 THR 98 H 0.10 0.62 0.29 -0.55 8.28 8.75 2kd7A12 THR 98 HA 0.08 0.21 0.84 -0.75 4.39 4.76 2kd7A12 THR 98 HB 0.05 -0.02 0.12 -0.04 4.32 4.43 2kd7A12 THR 98 HG23 0.05 0.01 -0.20 -0.04 1.22 1.04 2kd7A12 PRO 99 HA 0.09 0.22 0.72 -0.51 4.44 4.95 2kd7A12 PRO 99 HB2 0.00 -0.02 0.06 -0.04 2.28 2.28 2kd7A12 PRO 99 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 2kd7A12 PRO 99 HG2 0.02 0.02 0.15 -0.04 2.03 2.19 2kd7A12 PRO 99 HG3 0.02 0.04 0.09 -0.04 2.03 2.13 2kd7A12 PRO 99 HD2 0.05 0.07 0.25 -0.04 3.68 4.01 2kd7A12 PRO 99 HD3 0.07 0.25 0.18 -0.04 3.65 4.11 2kd7A12 ILE 100 H 0.14 0.38 0.32 -0.55 8.25 8.54 2kd7A12 ILE 100 HA 0.10 0.09 0.46 -0.75 4.18 4.08 2kd7A12 ILE 100 HB 0.12 -0.02 0.09 -0.04 1.89 2.04 2kd7A12 ILE 100 HG12 0.20 0.04 -0.30 -0.04 1.49 1.39 2kd7A12 ILE 100 HG13 0.22 0.00 -0.20 -0.04 1.21 1.20 2kd7A12 ILE 100 HG23 0.09 0.03 -0.05 -0.04 0.93 0.95 2kd7A12 ILE 100 HD13 0.09 -0.01 -0.17 -0.04 0.88 0.75 2kd7A12 GLY 101 H 0.13 0.27 -0.14 -0.55 8.43 8.14 2kd7A12 GLY 101 HA2 -0.15 0.06 0.30 -0.51 4.01 3.71 2kd7A12 GLY 101 HA3 0.26 0.09 0.41 -0.51 4.01 4.26 2kd7A12 ARG 102 H -0.56 0.24 0.11 -0.55 8.46 7.70 2kd7A12 ARG 102 HA -0.24 0.33 1.06 -0.75 4.34 4.73 2kd7A12 ARG 102 HB2 -0.15 -0.03 0.08 -0.04 1.90 1.75 2kd7A12 ARG 102 HB3 -0.20 -0.02 0.17 -0.04 1.80 1.72 2kd7A12 ARG 102 HG2 -0.11 0.00 -0.23 -0.04 1.67 1.29 2kd7A12 ARG 102 HG3 -0.12 0.05 -0.10 -0.04 1.67 1.47 2kd7A12 ARG 102 HD2 -0.08 -0.03 -0.06 -0.04 3.22 3.00 2kd7A12 ARG 102 HD3 -0.08 -0.00 -0.02 -0.04 3.22 3.08 2kd7A12 PHE 103 H -0.04 0.56 0.25 -0.55 8.34 8.55 2kd7A12 PHE 103 HA 0.12 0.20 0.92 -0.75 4.62 5.11 2kd7A12 PHE 103 HB2 0.21 0.02 -0.09 -0.04 3.15 3.25 2kd7A12 PHE 103 HB3 0.36 -0.03 0.13 -0.04 3.06 3.49 2kd7A12 PHE 103 HD2 0.24 0.01 -0.11 -0.04 7.28 7.38 2kd7A12 PHE 103 HE2 0.17 0.01 -0.10 -0.04 7.38 7.43 2kd7A12 PHE 103 HZ 0.16 0.18 0.02 -0.04 7.32 7.64 2kd7A12 GLY 104 H 0.40 0.13 0.17 -0.55 8.43 8.59 2kd7A12 GLY 104 HA2 0.19 0.24 0.95 -0.51 4.01 4.88 2kd7A12 GLY 104 HA3 0.19 0.02 0.37 -0.51 4.01 4.08 2kd7A12 PHE 105 H 0.29 0.73 0.24 -0.55 8.34 9.04 2kd7A12 PHE 105 HA 0.29 0.08 0.70 -0.75 4.62 4.94 2kd7A12 PHE 105 HB2 0.11 -0.07 -0.22 -0.04 3.15 2.92 2kd7A12 PHE 105 HB3 0.09 0.19 -0.24 -0.04 3.06 3.05 2kd7A12 PHE 105 HD2 0.16 0.06 -0.18 -0.04 7.28 7.28 2kd7A12 PHE 105 HE2 0.15 -0.03 -0.11 -0.04 7.38 7.35 2kd7A12 PHE 105 HZ 0.13 -0.04 -0.07 -0.04 7.32 7.29 2kd7A12 THR 106 H -0.72 0.19 0.11 -0.55 8.28 7.31 2kd7A12 THR 106 HA -0.00 0.17 0.69 -0.75 4.39 4.50 2kd7A12 THR 106 HB -0.14 -0.03 0.06 -0.04 4.32 4.17 2kd7A12 THR 106 HG23 -0.04 -0.00 -0.14 -0.04 1.22 1.00 2kd7A12 ASN 107 H 0.04 0.23 0.08 -0.55 8.53 8.33 2kd7A12 ASN 107 HA -0.01 0.07 0.61 -0.75 4.76 4.67 2kd7A12 ASN 107 HB2 0.22 -0.01 0.20 -0.04 2.88 3.25 2kd7A12 ASN 107 HB3 0.07 -0.02 0.28 -0.04 2.79 3.08 2kd7A12 ASN 107 HD21 0.02 -0.15 -0.04 -0.04 7.03 6.82 2kd7A12 ASN 107 HD22 0.01 0.63 -0.07 -0.04 7.74 8.27 2kd7A12 GLN 108 H -0.11 0.38 0.34 -0.55 8.47 8.54 2kd7A12 GLN 108 HA -0.03 0.17 0.80 -0.75 4.36 4.55 2kd7A12 GLN 108 HB2 -0.04 -0.23 0.21 -0.04 2.15 2.04 2kd7A12 GLN 108 HB3 -0.06 0.04 -0.05 -0.04 2.02 1.90 2kd7A12 GLN 108 HG2 -0.13 0.19 0.09 -0.04 2.40 2.50 2kd7A12 GLN 108 HG3 -0.07 0.21 -0.07 -0.04 2.39 2.43 2kd7A12 GLN 108 HE21 -0.09 0.42 -0.35 -0.04 6.97 6.91 2kd7A12 GLN 108 HE22 -0.09 -0.04 -0.12 -0.04 7.69 7.40 2kd7A12 ASP 109 H -0.02 0.08 0.18 -0.55 8.40 8.09 2kd7A12 ASP 109 HA -0.00 0.24 0.79 -0.75 4.63 4.90 2kd7A12 ASP 109 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.68 2kd7A12 ASP 109 HB3 -0.01 -0.03 0.11 -0.04 2.70 2.73 2kd7A12 ALA 110 H -0.03 -0.09 0.08 -0.55 8.40 7.81 2kd7A12 ALA 110 HA -0.02 0.12 0.59 -0.75 4.34 4.27 2kd7A12 ALA 110 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 2kd7A12 ALA 111 H -0.02 0.06 0.15 -0.55 8.40 8.03 2kd7A12 ALA 111 HA -0.00 0.22 0.48 -0.75 4.34 4.28 2kd7A12 ALA 111 HB3 -0.02 -0.02 -0.04 -0.04 1.41 1.30 2kd7A12 LEU 112 H -0.02 0.76 0.32 -0.55 8.37 8.89 2kd7A12 LEU 112 HA -0.21 0.13 0.88 -0.75 4.35 4.39 2kd7A12 LEU 112 HB2 -0.01 -0.05 0.33 -0.04 1.64 1.88 2kd7A12 LEU 112 HB3 -0.57 0.02 0.06 -0.04 1.64 1.11 2kd7A12 LEU 112 HG -0.16 0.11 0.03 -0.04 1.64 1.58 2kd7A12 LEU 112 HD13 -0.39 0.08 0.15 -0.04 0.93 0.73 2kd7A12 LEU 112 HD23 -0.20 0.00 0.04 -0.04 0.89 0.69 2kd7A12 GLU 113 H -0.22 0.22 0.09 -0.55 8.60 8.15 2kd7A12 GLU 113 HA -0.19 0.10 0.66 -0.75 4.29 4.10 2kd7A12 GLU 113 HB2 -0.17 -0.00 0.13 -0.04 2.09 2.01 2kd7A12 GLU 113 HB3 -0.34 0.01 -0.08 -0.04 1.99 1.54 2kd7A12 GLU 113 HG2 -0.13 0.01 -0.06 -0.04 2.34 2.11 2kd7A12 GLU 113 HG3 -0.12 -0.04 -0.17 -0.04 2.34 1.97 2kd7A12 TYR 114 H -0.10 0.83 0.36 -0.55 8.29 8.82 2kd7A12 TYR 114 HA -0.27 0.14 0.92 -0.75 4.56 4.60 2kd7A12 TYR 114 HB2 -0.29 0.04 0.21 -0.04 3.06 2.98 2kd7A12 TYR 114 HB3 -0.19 -0.02 -0.09 -0.04 2.98 2.64 2kd7A12 TYR 114 HD2 -0.24 0.06 -0.05 -0.04 7.15 6.88 2kd7A12 TYR 114 HE2 0.25 -0.00 -0.05 -0.04 6.85 7.00 2kd7A12 TYR 115 H 0.03 0.20 0.08 -0.55 8.29 8.06 2kd7A12 TYR 115 HA -0.01 0.12 0.76 -0.75 4.56 4.66 2kd7A12 TYR 115 HB2 -0.06 -0.04 0.23 -0.04 3.06 3.15 2kd7A12 TYR 115 HB3 0.00 0.08 0.11 -0.04 2.98 3.13 2kd7A12 TYR 115 HD2 -0.07 0.05 0.03 -0.04 7.15 7.12 2kd7A12 TYR 115 HE2 -0.05 0.00 -0.02 -0.04 6.85 6.74 2kd7A12 VAL 116 H 0.06 0.22 0.23 -0.55 8.24 8.19 2kd7A12 VAL 116 HA 0.35 0.16 0.62 -0.75 4.13 4.51 2kd7A12 VAL 116 HB 0.16 -0.02 -0.05 -0.04 2.12 2.16 2kd7A12 VAL 116 HG13 0.14 -0.01 -0.24 -0.04 0.97 0.82 2kd7A12 VAL 116 HG23 0.02 0.02 -0.35 -0.04 0.95 0.59 2kd7A12 LYS 117 H 0.16 0.67 0.32 -0.55 8.42 9.02 2kd7A12 LYS 117 HA 0.10 0.01 0.54 -0.75 4.32 4.21 2kd7A12 LYS 117 HB2 0.09 0.05 0.16 -0.04 1.87 2.12 2kd7A12 LYS 117 HB3 0.08 -0.12 0.14 -0.04 1.79 1.86 2kd7A12 LYS 117 HG2 0.05 0.14 -0.35 -0.04 1.46 1.27 2kd7A12 LYS 117 HG3 0.06 -0.04 0.04 -0.04 1.46 1.48 2kd7A12 LYS 117 HD2 0.05 0.02 -0.04 -0.04 1.69 1.69 2kd7A12 LYS 117 HD3 0.05 -0.06 -0.16 -0.04 1.68 1.47 2kd7A12 LYS 117 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.88 2kd7A12 LYS 117 HE3 0.03 0.07 -0.05 -0.04 2.99 3.01 2kd7A12 SER 118 H 0.06 0.06 0.22 -0.55 8.46 8.26 2kd7A12 SER 118 HA 0.04 0.67 0.76 -0.75 4.49 5.21 2kd7A12 SER 118 HB2 0.04 -0.08 0.18 -0.04 3.95 4.05 2kd7A12 SER 118 HB3 0.03 -0.05 0.02 -0.04 3.93 3.89 2kd7A12 ILE 119 H 0.03 0.40 0.32 -0.55 8.25 8.45 2kd7A12 ILE 119 HA 0.01 0.08 0.66 -0.75 4.18 4.17 2kd7A12 ILE 119 HB 0.03 0.10 -0.29 -0.04 1.89 1.69 2kd7A12 ILE 119 HG12 -0.01 0.03 -0.36 -0.04 1.49 1.10 2kd7A12 ILE 119 HG13 -0.00 -0.02 0.05 -0.04 1.21 1.20 2kd7A12 ILE 119 HG23 0.03 0.04 -0.09 -0.04 0.93 0.87 2kd7A12 ILE 119 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.74 2kd7A12 LYS 120 H -0.01 0.16 0.12 -0.55 8.42 8.14 2kd7A12 LYS 120 HA -0.02 0.24 0.84 -0.75 4.32 4.64 2kd7A12 LYS 120 HB2 -0.01 0.01 0.04 -0.04 1.87 1.87 2kd7A12 LYS 120 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.87 2kd7A12 LYS 120 HG2 -0.02 0.03 -0.19 -0.04 1.46 1.24 2kd7A12 LYS 120 HG3 -0.01 0.01 -0.07 -0.04 1.46 1.34 2kd7A12 LYS 120 HD2 -0.05 -0.01 -0.59 -0.04 1.69 1.00 2kd7A12 LYS 120 HD3 -0.04 0.03 -0.15 -0.04 1.68 1.48 2kd7A12 LYS 120 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 2kd7A12 LYS 120 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.93 2kd7A12 ALA 121 H -0.04 0.74 0.34 -0.55 8.40 8.89 2kd7A12 ALA 121 HA -0.08 0.02 0.71 -0.75 4.34 4.23 2kd7A12 ALA 121 HB3 -0.05 0.05 -0.18 -0.04 1.41 1.19 2kd7A12 ARG 122 H -0.11 0.16 0.44 -0.55 8.46 8.40 2kd7A12 ARG 122 HA -0.25 0.44 1.00 -0.75 4.34 4.78 2kd7A12 ARG 122 HB2 -0.26 -0.05 -0.08 -0.04 1.90 1.47 2kd7A12 ARG 122 HB3 -0.30 0.22 0.21 -0.04 1.80 1.89 2kd7A12 ARG 122 HG2 -0.85 -0.12 -0.22 -0.04 1.67 0.44 2kd7A12 ARG 122 HG3 -0.41 -0.06 -0.12 -0.04 1.67 1.04 2kd7A12 ARG 122 HD2 -0.39 0.01 -0.12 -0.04 3.22 2.68 2kd7A12 ARG 122 HD3 -0.51 0.13 -0.02 -0.04 3.22 2.78 2kd7A12 TYR 123 H -0.01 0.55 0.48 -0.55 8.29 8.75 2kd7A12 TYR 123 HA -0.14 0.20 1.14 -0.75 4.56 5.01 2kd7A12 TYR 123 HB2 -0.30 -0.14 0.06 -0.04 3.06 2.65 2kd7A12 TYR 123 HB3 0.20 0.09 -0.00 -0.04 2.98 3.23 2kd7A12 TYR 123 HD2 -0.13 -0.01 -0.28 -0.04 7.15 6.69 2kd7A12 TYR 123 HE2 -0.12 0.05 -0.16 -0.04 6.85 6.57 2kd7A12 ILE 124 H 0.07 0.79 0.42 -0.55 8.25 8.98 2kd7A12 ILE 124 HA 0.24 0.18 1.08 -0.75 4.18 4.92 2kd7A12 ILE 124 HB -0.06 0.01 -0.11 -0.04 1.89 1.69 2kd7A12 ILE 124 HG12 0.12 -0.01 -0.23 -0.04 1.49 1.33 2kd7A12 ILE 124 HG13 0.13 0.07 0.08 -0.04 1.21 1.45 2kd7A12 ILE 124 HG23 -0.14 -0.00 -0.04 -0.04 0.93 0.70 2kd7A12 ILE 124 HD13 0.12 -0.01 -0.13 -0.04 0.88 0.82 2kd7A12 ARG 125 H 0.21 0.85 0.37 -0.55 8.46 9.34 2kd7A12 ARG 125 HA -0.08 0.41 1.25 -0.75 4.34 5.17 2kd7A12 ARG 125 HB2 -0.78 -0.08 -0.23 -0.04 1.90 0.77 2kd7A12 ARG 125 HB3 -0.36 -0.07 -0.02 -0.04 1.80 1.31 2kd7A12 ARG 125 HG2 -0.33 -0.01 -0.41 -0.04 1.67 0.88 2kd7A12 ARG 125 HG3 -0.40 0.03 -0.38 -0.04 1.67 0.88 2kd7A12 ARG 125 HD2 -0.60 -0.00 -0.25 -0.04 3.22 2.33 2kd7A12 ARG 125 HD3 -1.61 -0.02 -0.22 -0.04 3.22 1.33 2kd7A12 LEU 126 H -0.09 0.60 0.32 -0.55 8.37 8.65 2kd7A12 LEU 126 HA -0.04 0.20 1.07 -0.75 4.35 4.82 2kd7A12 LEU 126 HB2 0.02 0.01 0.03 -0.04 1.64 1.66 2kd7A12 LEU 126 HB3 -0.16 -0.04 0.19 -0.04 1.64 1.59 2kd7A12 LEU 126 HG -0.13 -0.00 -0.34 -0.04 1.64 1.12 2kd7A12 LEU 126 HD13 -0.09 0.03 -0.08 -0.04 0.93 0.74 2kd7A12 LEU 126 HD23 -0.13 -0.01 -0.10 -0.04 0.89 0.60 2kd7A12 THR 127 H -0.17 0.78 0.32 -0.55 8.28 8.66 2kd7A12 THR 127 HA -0.11 0.23 1.11 -0.75 4.39 4.86 2kd7A12 THR 127 HB -0.15 0.00 0.08 -0.04 4.32 4.21 2kd7A12 THR 127 HG23 -0.12 -0.01 -0.26 -0.04 1.22 0.79 2kd7A12 ILE 128 H -0.01 0.94 0.27 -0.55 8.25 8.90 2kd7A12 ILE 128 HA -0.07 0.20 1.05 -0.75 4.18 4.60 2kd7A12 ILE 128 HB 0.22 -0.16 0.32 -0.04 1.89 2.23 2kd7A12 ILE 128 HG12 0.08 0.07 -0.10 -0.04 1.49 1.50 2kd7A12 ILE 128 HG13 0.33 -0.04 -0.04 -0.04 1.21 1.42 2kd7A12 ILE 128 HG23 0.07 0.04 0.03 -0.04 0.93 1.02 2kd7A12 ILE 128 HD13 -0.06 0.02 -0.14 -0.04 0.88 0.65 2kd7A12 PRO 129 HA -0.09 0.10 0.37 -0.51 4.44 4.30 2kd7A12 PRO 129 HB2 -0.06 -0.05 -0.02 -0.04 2.28 2.11 2kd7A12 PRO 129 HB3 -0.08 0.08 -0.02 -0.04 2.02 1.95 2kd7A12 PRO 129 HG2 -0.06 -0.09 -0.12 -0.04 2.03 1.71 2kd7A12 PRO 129 HG3 -0.08 0.08 -0.09 -0.04 2.03 1.89 2kd7A12 PRO 129 HD2 -0.08 0.27 0.20 -0.04 3.68 4.03 2kd7A12 PRO 129 HD3 -0.11 0.34 -0.05 -0.04 3.65 3.79 2kd7A12 ASP 130 H -0.07 0.23 -0.03 -0.55 8.40 7.98 2kd7A12 ASP 130 HA -0.05 0.10 0.83 -0.75 4.63 4.75 2kd7A12 ASP 130 HB2 -0.09 0.04 -0.04 -0.04 2.71 2.57 2kd7A12 ASP 130 HB3 -0.07 0.05 0.15 -0.04 2.70 2.80 2kd7A12 ASP 131 H -0.04 0.16 -0.16 -0.55 8.40 7.82 2kd7A12 ASP 131 HA -0.03 0.26 0.80 -0.75 4.63 4.91 2kd7A12 ASP 131 HB2 -0.04 -0.03 -0.17 -0.04 2.71 2.42 2kd7A12 ASP 131 HB3 -0.03 0.02 -0.02 -0.04 2.70 2.62 2kd7A12 GLY 132 H -0.02 -0.14 0.10 -0.55 8.43 7.83 2kd7A12 GLY 132 HA2 0.00 0.28 0.73 -0.51 4.01 4.50 2kd7A12 GLY 132 HA3 0.00 0.02 0.27 -0.51 4.01 3.79 2kd7A12 GLY 133 H -0.01 -0.09 0.13 -0.55 8.43 7.91 2kd7A12 GLY 133 HA2 -0.00 0.07 0.33 -0.51 4.01 3.90 2kd7A12 GLY 133 HA3 0.01 0.24 0.86 -0.51 4.01 4.61 2kd7A12 ASN 134 H -0.01 -0.26 0.10 -0.55 8.53 7.81 2kd7A12 ASN 134 HA 0.01 0.23 0.69 -0.75 4.76 4.94 2kd7A12 ASN 134 HB2 -0.03 0.02 0.22 -0.04 2.88 3.05 2kd7A12 ASN 134 HB3 -0.00 0.13 0.16 -0.04 2.79 3.04 2kd7A12 ASN 134 HD21 -0.04 0.76 0.13 -0.04 7.03 7.84 2kd7A12 ASN 134 HD22 -0.03 0.28 0.19 -0.04 7.74 8.14 2kd7A12 SER 135 H 0.01 0.19 0.16 -0.55 8.46 8.28 2kd7A12 SER 135 HA 0.00 0.23 0.90 -0.75 4.49 4.87 2kd7A12 SER 135 HB2 0.01 -0.01 0.08 -0.04 3.95 4.00 2kd7A12 SER 135 HB3 0.01 -0.12 0.18 -0.04 3.93 3.97 2kd7A12 THR 136 H 0.04 0.17 0.12 -0.55 8.28 8.06 2kd7A12 THR 136 HA 0.27 0.17 0.40 -0.75 4.39 4.47 2kd7A12 THR 136 HB 0.17 0.00 0.10 -0.04 4.32 4.55 2kd7A12 THR 136 HG23 0.06 0.05 -0.05 -0.04 1.22 1.23 2kd7A12 VAL 137 H 0.03 0.01 -0.49 -0.55 8.24 7.24 2kd7A12 VAL 137 HA -0.09 0.17 0.87 -0.75 4.13 4.32 2kd7A12 VAL 137 HB -0.05 -0.03 0.05 -0.04 2.12 2.04 2kd7A12 VAL 137 HG13 -0.13 0.02 -0.10 -0.04 0.97 0.72 2kd7A12 VAL 137 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.81 2kd7A12 ALA 138 H -0.48 0.21 0.14 -0.55 8.40 7.72 2kd7A12 ALA 138 HA -0.25 0.11 0.73 -0.75 4.34 4.18 2kd7A12 ALA 138 HB3 -0.48 0.02 -0.13 -0.04 1.41 0.78 2kd7A12 ALA 139 H -0.20 0.18 0.03 -0.55 8.40 7.87 2kd7A12 ALA 139 HA -0.22 0.34 0.91 -0.75 4.34 4.61 2kd7A12 ALA 139 HB3 -0.12 0.02 -0.04 -0.04 1.41 1.23 2kd7A12 ILE 140 H 0.14 0.69 0.20 -0.55 8.25 8.73 2kd7A12 ILE 140 HA 0.23 0.02 0.95 -0.75 4.18 4.63 2kd7A12 ILE 140 HB 0.41 -0.02 -0.09 -0.04 1.89 2.15 2kd7A12 ILE 140 HG12 0.09 0.05 -0.25 -0.04 1.49 1.34 2kd7A12 ILE 140 HG13 0.17 -0.12 -0.35 -0.04 1.21 0.87 2kd7A12 ILE 140 HG23 0.32 0.01 -0.29 -0.04 0.93 0.92 2kd7A12 ILE 140 HD13 0.16 0.00 -0.16 -0.04 0.88 0.84 2kd7A12 ARG 141 H 0.19 0.34 0.07 -0.55 8.46 8.51 2kd7A12 ARG 141 HA 0.31 0.06 0.71 -0.75 4.34 4.66 2kd7A12 ARG 141 HB2 0.13 0.04 0.20 -0.04 1.90 2.23 2kd7A12 ARG 141 HB3 0.13 0.03 0.12 -0.04 1.80 2.04 2kd7A12 ARG 141 HG2 0.13 0.09 0.04 -0.04 1.67 1.88 2kd7A12 ARG 141 HG3 0.09 -0.15 -0.19 -0.04 1.67 1.37 2kd7A12 ARG 141 HD2 0.07 0.03 0.00 -0.04 3.22 3.28 2kd7A12 ARG 141 HD3 0.07 -0.11 0.15 -0.04 3.22 3.29 2kd7A12 GLU 142 H 0.16 0.36 0.21 -0.55 8.60 8.79 2kd7A12 GLU 142 HA 0.12 0.23 0.91 -0.75 4.29 4.79 2kd7A12 GLU 142 HB2 0.06 -0.08 -0.06 -0.04 2.09 1.97 2kd7A12 GLU 142 HB3 0.03 0.04 -0.18 -0.04 1.99 1.83 2kd7A12 GLU 142 HG2 0.09 0.18 -0.56 -0.04 2.34 2.01 2kd7A12 GLU 142 HG3 0.03 -0.11 -0.28 -0.04 2.34 1.94 2kd7A12 LEU 143 H 0.10 1.00 0.33 -0.55 8.37 9.26 2kd7A12 LEU 143 HA 0.15 0.20 1.06 -0.75 4.35 5.00 2kd7A12 LEU 143 HB2 0.16 -0.07 0.02 -0.04 1.64 1.71 2kd7A12 LEU 143 HB3 0.14 0.07 0.12 -0.04 1.64 1.93 2kd7A12 LEU 143 HG 0.17 0.08 -0.06 -0.04 1.64 1.79 2kd7A12 LEU 143 HD13 0.21 -0.02 -0.11 -0.04 0.93 0.97 2kd7A12 LEU 143 HD23 0.23 -0.02 -0.36 -0.04 0.89 0.69 2kd7A12 ASP 144 H 0.08 0.73 0.27 -0.55 8.40 8.93 2kd7A12 ASP 144 HA -0.05 0.22 0.99 -0.75 4.63 5.03 2kd7A12 ASP 144 HB2 -0.00 -0.02 -0.02 -0.04 2.71 2.62 2kd7A12 ASP 144 HB3 -0.04 -0.02 -0.08 -0.04 2.70 2.52 2kd7A12 VAL 145 H 0.02 0.24 0.18 -0.55 8.24 8.13 2kd7A12 VAL 145 HA 0.06 0.20 1.13 -0.75 4.13 4.75 2kd7A12 VAL 145 HB 0.37 -0.02 0.05 -0.04 2.12 2.48 2kd7A12 VAL 145 HG13 0.09 0.01 -0.19 -0.04 0.97 0.85 2kd7A12 VAL 145 HG23 0.31 0.02 -0.17 -0.04 0.95 1.07 2kd7A12 LYS 146 H -0.00 0.82 0.34 -0.55 8.42 9.03 2kd7A12 LYS 146 HA 0.01 0.18 1.08 -0.75 4.32 4.83 2kd7A12 LYS 146 HB2 -0.06 -0.06 0.19 -0.04 1.87 1.89 2kd7A12 LYS 146 HB3 -0.03 0.11 0.08 -0.04 1.79 1.91 2kd7A12 LYS 146 HG2 -0.03 0.09 -0.29 -0.04 1.46 1.19 2kd7A12 LYS 146 HG3 -0.03 -0.11 -0.35 -0.04 1.46 0.92 2kd7A12 LYS 146 HD2 -0.06 -0.04 -0.18 -0.04 1.69 1.37 2kd7A12 LYS 146 HD3 -0.10 -0.04 -0.17 -0.04 1.68 1.33 2kd7A12 LYS 146 HE2 -0.07 0.04 -0.06 -0.04 2.99 2.86 2kd7A12 LYS 146 HE3 -0.04 -0.02 -0.11 -0.04 2.99 2.78 2kd7A12 GLY 147 H 0.03 0.24 0.04 -0.55 8.43 8.20 2kd7A12 GLY 147 HA2 0.02 0.12 0.78 -0.51 4.01 4.41 2kd7A12 GLY 147 HA3 0.04 0.06 0.32 -0.51 4.01 3.92 2kd7A12 THR 148 H 0.03 0.33 0.24 -0.55 8.28 8.33 2kd7A12 THR 148 HA 0.02 0.19 0.93 -0.75 4.39 4.78 2kd7A12 THR 148 HB 0.02 -0.08 0.07 -0.04 4.32 4.29 2kd7A12 THR 148 HG23 0.01 0.05 -0.01 -0.04 1.22 1.23 2kd7A12 ILE 149 H 0.03 0.16 0.15 -0.55 8.25 8.04 2kd7A12 ILE 149 HA 0.03 0.13 0.62 -0.75 4.18 4.20 2kd7A12 ILE 149 HB 0.02 -0.03 0.15 -0.04 1.89 1.99 2kd7A12 ILE 149 HG12 0.04 -0.05 0.05 -0.04 1.49 1.49 2kd7A12 ILE 149 HG13 0.04 0.01 0.04 -0.04 1.21 1.27 2kd7A12 ILE 149 HG23 0.02 0.01 -0.12 -0.04 0.93 0.81 2kd7A12 ILE 149 HD13 0.09 0.00 -0.05 -0.04 0.88 0.89 2kd7A12 ILE 150 H -0.00 0.84 0.46 -0.55 8.25 9.00 2kd7A12 ILE 150 HA 0.01 0.10 0.91 -0.75 4.18 4.45 2kd7A12 ILE 150 HB -0.02 -0.04 -0.08 -0.04 1.89 1.71 2kd7A12 ILE 150 HG12 0.00 0.04 -0.22 -0.04 1.49 1.27 2kd7A12 ILE 150 HG13 0.00 0.08 -0.32 -0.04 1.21 0.93 2kd7A12 ILE 150 HG23 -0.00 0.04 0.04 -0.04 0.93 0.96 2kd7A12 ILE 150 HD13 -0.01 -0.03 -0.17 -0.04 0.88 0.64 2kd7A12 ASN 151 H 0.01 0.09 0.15 -0.55 8.53 8.23 2kd7A12 ASN 151 HA -0.01 0.15 0.64 -0.75 4.76 4.79 2kd7A12 ASN 151 HB2 0.04 0.02 0.11 -0.04 2.88 3.01 2kd7A12 ASN 151 HB3 0.03 0.03 0.09 -0.04 2.79 2.90 2kd7A12 ASN 151 HD21 0.04 -0.00 -0.39 -0.04 7.03 6.64 2kd7A12 ASN 151 HD22 0.03 -0.01 -0.12 -0.04 7.74 7.60 2kd7A12 LEU 152 H -0.03 0.32 0.24 -0.55 8.37 8.35 2kd7A12 LEU 152 HA 0.03 0.11 0.51 -0.75 4.35 4.24 2kd7A12 LEU 152 HB2 0.06 -0.13 0.06 -0.04 1.64 1.58 2kd7A12 LEU 152 HB3 -0.03 0.11 0.08 -0.04 1.64 1.76 2kd7A12 LEU 152 HG -0.08 -0.03 -0.15 -0.04 1.64 1.33 2kd7A12 LEU 152 HD13 -0.17 0.06 0.05 -0.04 0.93 0.83 2kd7A12 LEU 152 HD23 -0.17 0.03 -0.10 -0.04 0.89 0.61 2kd7A12 GLU 153 H 0.11 0.18 0.11 -0.55 8.60 8.45 2kd7A12 GLU 153 HA 0.18 0.20 0.59 -0.75 4.29 4.51 2kd7A12 GLU 153 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 2kd7A12 GLU 153 HB3 0.02 0.03 0.17 -0.04 1.99 2.18 2kd7A12 GLU 153 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 2kd7A12 GLU 153 HG3 0.08 0.04 0.01 -0.04 2.34 2.43 2kd7A12 HIS 154 H 0.10 0.01 -0.52 -0.55 8.41 7.45 2kd7A12 HIS 154 HA 0.01 0.14 0.74 -0.75 4.63 4.77 2kd7A12 HIS 154 HB2 -0.10 -0.01 0.10 -0.04 3.26 3.22 2kd7A12 HIS 154 HB3 -0.04 0.05 -0.01 -0.04 3.20 3.16 2kd7A12 HIS 154 HD2 -0.04 -0.18 -0.02 -0.04 6.97 6.69 2kd7A12 HIS 154 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 2kd7A12 HIS 155 H 0.15 0.28 0.09 -0.55 8.41 8.40 2kd7A12 HIS 155 HA 0.06 0.19 0.90 -0.75 4.63 5.02 2kd7A12 HIS 155 HB2 0.12 0.00 0.07 -0.04 3.26 3.41 2kd7A12 HIS 155 HB3 0.23 -0.00 -0.09 -0.04 3.20 3.30 2kd7A12 HIS 155 HD2 0.04 0.04 -0.18 -0.04 6.97 6.83 2kd7A12 HIS 155 HE1 0.04 -0.03 0.00 -0.04 7.75 7.72 2kd7A12 HIS 156 H 0.08 0.24 0.09 -0.55 8.41 8.28 2kd7A12 HIS 156 HA 0.01 0.14 0.98 -0.75 4.63 5.01 2kd7A12 HIS 156 HB2 -0.02 -0.01 -0.04 -0.04 3.26 3.16 2kd7A12 HIS 156 HB3 -0.09 0.01 0.16 -0.04 3.20 3.24 2kd7A12 HIS 156 HD2 -0.19 -0.02 -0.09 -0.04 6.97 6.62 2kd7A12 HIS 156 HE1 0.03 -0.03 -0.00 -0.04 7.75 7.70 2kd7A12 HIS 157 H -0.17 0.16 0.07 -0.55 8.41 7.92 2kd7A12 HIS 157 HA -0.31 0.22 0.80 -0.75 4.63 4.59 2kd7A12 HIS 157 HB2 -0.31 -0.00 -0.02 -0.04 3.26 2.89 2kd7A12 HIS 157 HB3 -0.18 -0.02 -0.03 -0.04 3.20 2.93 2kd7A12 HIS 157 HD2 0.01 -0.01 -0.34 -0.04 6.97 6.58 2kd7A12 HIS 157 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.66 2kd7A12 HIS 158 H -0.06 0.19 0.06 -0.55 8.41 8.06 2kd7A12 HIS 158 HA -0.16 0.17 0.86 -0.75 4.63 4.75 2kd7A12 HIS 158 HB2 -0.02 -0.03 0.17 -0.04 3.26 3.35 2kd7A12 HIS 158 HB3 -0.02 0.06 0.04 -0.04 3.20 3.24 2kd7A12 HIS 158 HD2 -0.09 0.04 0.02 -0.04 6.97 6.90 2kd7A12 HIS 158 HE1 0.05 0.01 -0.04 -0.04 7.75 7.72 2kd7A12 HIS 159 H -0.07 0.17 -0.08 -0.55 8.41 7.89 2kd7A12 HIS 159 HA 0.04 0.17 0.38 -0.75 4.63 4.46 2kd7A12 HIS 159 HB2 0.02 0.02 0.06 -0.04 3.26 3.32 2kd7A12 HIS 159 HB3 0.01 0.03 0.05 -0.04 3.20 3.25 2kd7A12 HIS 159 HD2 -0.01 0.04 -0.17 -0.04 6.97 6.78 2kd7A12 HIS 159 HE1 -0.04 0.02 -0.02 -0.04 7.75 7.66