============================================================================= 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. HIS 3 0.900 -39.551 29.185 -7.539 -99.200 -91.000 HIS 4 0.900 -46.369 30.178 -10.554 -99.200 -91.000 HIS 5 0.900 -47.525 26.281 -4.418 -99.200 -91.000 HIS 6 0.900 -45.411 23.332 -9.828 -99.200 -91.000 HIS 7 0.900 -40.026 17.348 -3.740 -99.200 -91.000 HIS 8 0.900 -38.588 22.674 -9.170 -99.200 -91.000 HIS 10 0.900 -34.225 16.022 -11.224 -99.200 -91.000 HIS 67 0.900 -10.391 3.415 -2.723 -99.200 -91.000 TYR 72 0.840 -4.756 -3.262 -8.414 -99.200 -91.000 TYR 76 0.840 -0.425 -11.221 -4.283 -99.200 -91.000 PHE 87 1.000 -1.276 -11.089 11.755 -99.200 -91.000 PHE 89 1.000 -0.551 -8.139 0.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kk1A12 MET 1 HA -0.02 -0.08 0.14 -0.75 4.52 3.81 2kk1A12 MET 1 HB2 0.03 -0.00 0.02 -0.04 2.15 2.15 2kk1A12 MET 1 HB3 0.02 -0.02 -0.04 -0.04 2.03 1.95 2kk1A12 MET 1 HG2 0.01 0.01 0.03 -0.04 2.63 2.63 2kk1A12 MET 1 HG3 0.01 0.00 0.01 -0.04 2.56 2.54 2kk1A12 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 2kk1A12 GLY 2 H 0.05 0.09 -0.00 -0.55 8.43 8.02 2kk1A12 GLY 2 HA2 0.08 -0.02 0.36 -0.51 4.01 3.93 2kk1A12 GLY 2 HA3 0.09 0.05 0.44 -0.51 4.01 4.08 2kk1A12 HIS 3 H 0.18 0.38 0.29 -0.55 8.41 8.71 2kk1A12 HIS 3 HA 0.10 0.05 0.70 -0.75 4.63 4.73 2kk1A12 HIS 3 HB2 0.06 -0.04 0.08 -0.04 3.26 3.33 2kk1A12 HIS 3 HB3 0.07 0.03 0.12 -0.04 3.20 3.38 2kk1A12 HIS 3 HD2 0.10 -0.04 -0.50 -0.04 6.97 6.49 2kk1A12 HIS 3 HE1 0.09 -0.02 0.00 -0.04 7.75 7.79 2kk1A12 HIS 4 H -0.03 0.13 0.10 -0.55 8.41 8.08 2kk1A12 HIS 4 HA -0.20 0.09 0.39 -0.75 4.63 4.16 2kk1A12 HIS 4 HB2 0.01 -0.03 0.10 -0.04 3.26 3.31 2kk1A12 HIS 4 HB3 0.03 0.03 -0.06 -0.04 3.20 3.15 2kk1A12 HIS 4 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.91 2kk1A12 HIS 4 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.63 2kk1A12 HIS 5 H -0.54 0.18 0.15 -0.55 8.41 7.66 2kk1A12 HIS 5 HA 0.11 0.02 0.33 -0.75 4.63 4.33 2kk1A12 HIS 5 HB2 -0.05 -0.04 0.03 -0.04 3.26 3.17 2kk1A12 HIS 5 HB3 0.01 0.06 0.11 -0.04 3.20 3.34 2kk1A12 HIS 5 HD2 -0.02 0.08 0.07 -0.04 6.97 7.06 2kk1A12 HIS 5 HE1 -0.09 -0.01 0.02 -0.04 7.75 7.63 2kk1A12 HIS 6 H 0.11 0.24 0.20 -0.55 8.41 8.42 2kk1A12 HIS 6 HA 0.02 0.09 0.67 -0.75 4.63 4.66 2kk1A12 HIS 6 HB2 -0.04 0.04 0.10 -0.04 3.26 3.32 2kk1A12 HIS 6 HB3 -0.05 -0.02 -0.06 -0.04 3.20 3.03 2kk1A12 HIS 6 HD2 0.04 0.11 -0.45 -0.04 6.97 6.63 2kk1A12 HIS 6 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.69 2kk1A12 HIS 7 H 0.06 0.17 -0.00 -0.55 8.41 8.09 2kk1A12 HIS 7 HA -0.12 0.06 0.44 -0.75 4.63 4.25 2kk1A12 HIS 7 HB2 -0.04 0.01 0.08 -0.04 3.26 3.26 2kk1A12 HIS 7 HB3 -0.03 -0.01 0.17 -0.04 3.20 3.28 2kk1A12 HIS 7 HD2 -0.01 0.00 -0.04 -0.04 6.97 6.88 2kk1A12 HIS 7 HE1 0.00 -0.03 -0.09 -0.04 7.75 7.59 2kk1A12 HIS 8 H -0.45 0.25 0.31 -0.55 8.41 7.97 2kk1A12 HIS 8 HA -0.10 0.03 0.44 -0.75 4.63 4.24 2kk1A12 HIS 8 HB2 -0.08 -0.04 0.22 -0.04 3.26 3.33 2kk1A12 HIS 8 HB3 -0.10 0.00 0.06 -0.04 3.20 3.12 2kk1A12 HIS 8 HD2 -0.01 -0.04 -0.04 -0.04 6.97 6.84 2kk1A12 HIS 8 HE1 0.23 -0.05 0.07 -0.04 7.75 7.96 2kk1A12 SER 9 H -0.10 0.22 0.29 -0.55 8.46 8.33 2kk1A12 SER 9 HA -0.13 0.18 0.87 -0.75 4.49 4.66 2kk1A12 SER 9 HB2 0.11 0.03 -0.08 -0.04 3.95 3.96 2kk1A12 SER 9 HB3 0.05 -0.00 0.03 -0.04 3.93 3.96 2kk1A12 HIS 10 H 0.05 0.21 0.09 -0.55 8.41 8.22 2kk1A12 HIS 10 HA 0.02 0.12 0.84 -0.75 4.63 4.86 2kk1A12 HIS 10 HB2 0.01 -0.02 0.07 -0.04 3.26 3.29 2kk1A12 HIS 10 HB3 0.01 0.06 -0.01 -0.04 3.20 3.22 2kk1A12 HIS 10 HD2 0.01 -0.01 0.01 -0.04 6.97 6.93 2kk1A12 HIS 10 HE1 -0.01 0.00 -0.11 -0.04 7.75 7.59 2kk1A12 MET 11 H 0.08 0.13 0.08 -0.55 8.47 8.21 2kk1A12 MET 11 HA 0.05 0.03 0.48 -0.75 4.52 4.33 2kk1A12 MET 11 HB2 0.05 -0.01 0.10 -0.04 2.15 2.24 2kk1A12 MET 11 HB3 0.03 0.04 0.00 -0.04 2.03 2.06 2kk1A12 MET 11 HG2 0.03 0.02 0.02 -0.04 2.63 2.66 2kk1A12 MET 11 HG3 0.04 -0.02 0.03 -0.04 2.56 2.57 2kk1A12 MET 11 HE3 0.03 0.00 0.02 -0.04 2.10 2.11 2kk1A12 ALA 12 H 0.04 0.12 0.20 -0.55 8.40 8.21 2kk1A12 ALA 12 HA 0.03 0.16 0.84 -0.75 4.34 4.61 2kk1A12 ALA 12 HB3 0.03 0.04 0.03 -0.04 1.41 1.46 2kk1A12 ASN 13 H 0.02 0.15 0.14 -0.55 8.53 8.29 2kk1A12 ASN 13 HA 0.01 0.07 0.67 -0.75 4.76 4.76 2kk1A12 ASN 13 HB2 0.01 -0.01 0.05 -0.04 2.88 2.89 2kk1A12 ASN 13 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 2kk1A12 ASN 13 HD21 0.01 0.01 -0.25 -0.04 7.03 6.76 2kk1A12 ASN 13 HD22 0.00 0.02 -0.03 -0.04 7.74 7.69 2kk1A12 GLY 14 H 0.01 0.11 0.15 -0.55 8.43 8.15 2kk1A12 GLY 14 HA2 0.01 0.00 0.27 -0.51 4.01 3.78 2kk1A12 GLY 14 HA3 0.01 0.13 0.41 -0.51 4.01 4.05 2kk1A12 ALA 15 H 0.01 0.03 -0.06 -0.55 8.40 7.83 2kk1A12 ALA 15 HA 0.01 0.13 0.22 -0.75 4.34 3.95 2kk1A12 ALA 15 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2kk1A12 ALA 16 H 0.01 0.06 -0.07 -0.55 8.40 7.85 2kk1A12 ALA 16 HA 0.01 0.25 0.91 -0.75 4.34 4.75 2kk1A12 ALA 16 HB3 0.01 0.02 -0.00 -0.04 1.41 1.39 2kk1A12 GLY 17 H 0.01 0.28 0.05 -0.55 8.43 8.21 2kk1A12 GLY 17 HA2 0.00 0.10 0.51 -0.51 4.01 4.12 2kk1A12 GLY 17 HA3 0.00 0.14 0.36 -0.51 4.01 4.00 2kk1A12 THR 18 H 0.00 0.24 -0.77 -0.55 8.28 7.21 2kk1A12 THR 18 HA 0.00 0.11 0.22 -0.75 4.39 3.97 2kk1A12 THR 18 HB 0.00 0.01 -0.01 -0.04 4.32 4.28 2kk1A12 THR 18 HG23 0.00 0.01 -0.07 -0.04 1.22 1.12 2kk1A12 LYS 19 H 0.00 0.10 -0.33 -0.55 8.42 7.64 2kk1A12 LYS 19 HA 0.00 0.07 0.41 -0.75 4.32 4.05 2kk1A12 LYS 19 HB2 0.00 0.02 0.05 -0.04 1.87 1.90 2kk1A12 LYS 19 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 2kk1A12 LYS 19 HG2 0.00 -0.06 -0.01 -0.04 1.46 1.36 2kk1A12 LYS 19 HG3 0.00 0.08 -0.20 -0.04 1.46 1.31 2kk1A12 LYS 19 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 2kk1A12 LYS 19 HD3 0.00 -0.01 0.01 -0.04 1.68 1.63 2kk1A12 LYS 19 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2kk1A12 LYS 19 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 2kk1A12 VAL 20 H 0.00 0.37 -0.47 -0.55 8.24 7.60 2kk1A12 VAL 20 HA 0.00 0.08 0.84 -0.75 4.13 4.30 2kk1A12 VAL 20 HB 0.00 0.04 0.19 -0.04 2.12 2.32 2kk1A12 VAL 20 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 2kk1A12 VAL 20 HG23 0.00 -0.02 -0.10 -0.04 0.95 0.80 2kk1A12 ALA 21 H 0.00 0.01 -0.07 -0.55 8.40 7.80 2kk1A12 ALA 21 HA 0.00 0.21 0.67 -0.75 4.34 4.47 2kk1A12 ALA 21 HB3 0.00 0.01 -0.04 -0.04 1.41 1.35 2kk1A12 LEU 22 H 0.00 0.11 0.14 -0.55 8.37 8.08 2kk1A12 LEU 22 HA 0.00 0.17 0.69 -0.75 4.35 4.46 2kk1A12 LEU 22 HB2 0.00 0.00 0.13 -0.04 1.64 1.73 2kk1A12 LEU 22 HB3 0.00 0.03 0.07 -0.04 1.64 1.71 2kk1A12 LEU 22 HG 0.00 -0.02 0.06 -0.04 1.64 1.64 2kk1A12 LEU 22 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 2kk1A12 LEU 22 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 2kk1A12 ARG 23 H 0.00 0.01 0.00 -0.55 8.46 7.93 2kk1A12 ARG 23 HA 0.00 0.14 0.42 -0.75 4.34 4.14 2kk1A12 ARG 23 HB2 0.00 0.01 0.19 -0.04 1.90 2.06 2kk1A12 ARG 23 HB3 0.00 0.05 0.15 -0.04 1.80 1.96 2kk1A12 ARG 23 HG2 0.00 -0.10 0.08 -0.04 1.67 1.62 2kk1A12 ARG 23 HG3 0.00 0.04 0.07 -0.04 1.67 1.74 2kk1A12 ARG 23 HD2 0.00 0.03 -0.10 -0.04 3.22 3.10 2kk1A12 ARG 23 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 2kk1A12 LYS 24 H 0.00 0.49 -0.40 -0.55 8.42 7.96 2kk1A12 LYS 24 HA 0.00 0.13 0.68 -0.75 4.32 4.38 2kk1A12 LYS 24 HB2 0.00 0.00 0.04 -0.04 1.87 1.87 2kk1A12 LYS 24 HB3 0.00 -0.03 -0.04 -0.04 1.79 1.69 2kk1A12 LYS 24 HG2 0.00 0.04 -0.38 -0.04 1.46 1.08 2kk1A12 LYS 24 HG3 0.00 0.01 -0.05 -0.04 1.46 1.38 2kk1A12 LYS 24 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.57 2kk1A12 LYS 24 HD3 0.00 0.01 -0.24 -0.04 1.68 1.41 2kk1A12 LYS 24 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.84 2kk1A12 LYS 24 HE3 0.00 0.01 -0.37 -0.04 2.99 2.60 2kk1A12 THR 25 H 0.00 0.07 0.10 -0.55 8.28 7.91 2kk1A12 THR 25 HA 0.00 0.07 0.48 -0.75 4.39 4.19 2kk1A12 THR 25 HB 0.00 0.00 0.12 -0.04 4.32 4.40 2kk1A12 THR 25 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 2kk1A12 LYS 26 H -0.00 0.09 0.13 -0.55 8.42 8.08 2kk1A12 LYS 26 HA -0.00 0.16 0.44 -0.75 4.32 4.16 2kk1A12 LYS 26 HB2 -0.00 0.03 0.01 -0.04 1.87 1.87 2kk1A12 LYS 26 HB3 -0.00 -0.12 -0.01 -0.04 1.79 1.62 2kk1A12 LYS 26 HG2 -0.00 0.02 0.03 -0.04 1.46 1.46 2kk1A12 LYS 26 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 2kk1A12 LYS 26 HD2 -0.00 -0.11 -0.03 -0.04 1.69 1.51 2kk1A12 LYS 26 HD3 -0.00 0.15 -0.26 -0.04 1.68 1.52 2kk1A12 LYS 26 HE2 -0.00 -0.07 -0.01 -0.04 2.99 2.86 2kk1A12 LYS 26 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 2kk1A12 GLN 27 H -0.00 0.01 0.14 -0.55 8.47 8.07 2kk1A12 GLN 27 HA -0.00 0.25 0.88 -0.75 4.36 4.73 2kk1A12 GLN 27 HB2 0.00 0.01 0.01 -0.04 2.15 2.13 2kk1A12 GLN 27 HB3 0.00 0.08 -0.08 -0.04 2.02 1.98 2kk1A12 GLN 27 HG2 -0.00 -0.03 0.11 -0.04 2.40 2.45 2kk1A12 GLN 27 HG3 0.00 -0.03 0.03 -0.04 2.39 2.35 2kk1A12 GLN 27 HE21 0.00 -0.01 0.00 -0.04 6.97 6.93 2kk1A12 GLN 27 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 2kk1A12 ALA 28 H -0.00 0.05 0.14 -0.55 8.40 8.05 2kk1A12 ALA 28 HA -0.00 0.21 0.81 -0.75 4.34 4.61 2kk1A12 ALA 28 HB3 0.00 0.04 -0.03 -0.04 1.41 1.37 2kk1A12 ALA 29 H -0.00 0.28 0.13 -0.55 8.40 8.26 2kk1A12 ALA 29 HA 0.00 0.05 0.40 -0.75 4.34 4.04 2kk1A12 ALA 29 HB3 0.00 0.05 0.07 -0.04 1.41 1.50 2kk1A12 GLU 30 H 0.00 0.04 -0.27 -0.55 8.60 7.82 2kk1A12 GLU 30 HA 0.01 0.12 0.30 -0.75 4.29 3.96 2kk1A12 GLU 30 HB2 0.00 0.06 0.03 -0.04 2.09 2.14 2kk1A12 GLU 30 HB3 0.00 0.00 0.05 -0.04 1.99 2.01 2kk1A12 GLU 30 HG2 0.00 -0.18 -0.08 -0.04 2.34 2.04 2kk1A12 GLU 30 HG3 0.00 0.07 -0.22 -0.04 2.34 2.14 2kk1A12 LYS 31 H 0.00 0.24 -0.51 -0.55 8.42 7.60 2kk1A12 LYS 31 HA 0.00 0.19 0.80 -0.75 4.32 4.57 2kk1A12 LYS 31 HB2 0.00 -0.04 -0.00 -0.04 1.87 1.78 2kk1A12 LYS 31 HB3 0.00 -0.00 0.10 -0.04 1.79 1.84 2kk1A12 LYS 31 HG2 0.00 0.03 0.07 -0.04 1.46 1.52 2kk1A12 LYS 31 HG3 0.00 -0.01 0.00 -0.04 1.46 1.41 2kk1A12 LYS 31 HD2 -0.00 -0.03 -0.10 -0.04 1.69 1.51 2kk1A12 LYS 31 HD3 -0.00 -0.04 -0.27 -0.04 1.68 1.33 2kk1A12 LYS 31 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2kk1A12 LYS 31 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 2kk1A12 ILE 32 H 0.00 0.22 0.04 -0.55 8.25 7.96 2kk1A12 ILE 32 HA -0.00 0.01 0.36 -0.75 4.18 3.79 2kk1A12 ILE 32 HB 0.00 0.07 0.21 -0.04 1.89 2.13 2kk1A12 ILE 32 HG12 -0.00 0.01 0.00 -0.04 1.49 1.46 2kk1A12 ILE 32 HG13 -0.00 0.27 -0.04 -0.04 1.21 1.40 2kk1A12 ILE 32 HG23 -0.00 -0.05 -0.07 -0.04 0.93 0.77 2kk1A12 ILE 32 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.67 2kk1A12 SER 33 H -0.01 0.21 0.28 -0.55 8.46 8.40 2kk1A12 SER 33 HA -0.00 0.12 0.44 -0.75 4.49 4.29 2kk1A12 SER 33 HB2 -0.02 -0.02 0.11 -0.04 3.95 3.97 2kk1A12 SER 33 HB3 -0.04 0.02 0.04 -0.04 3.93 3.91 2kk1A12 ALA 34 H -0.00 0.07 -0.17 -0.55 8.40 7.75 2kk1A12 ALA 34 HA 0.02 0.08 0.39 -0.75 4.34 4.08 2kk1A12 ALA 34 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2kk1A12 ASP 35 H 0.01 0.19 -0.50 -0.55 8.40 7.55 2kk1A12 ASP 35 HA 0.01 0.16 0.60 -0.75 4.63 4.65 2kk1A12 ASP 35 HB2 0.00 -0.12 0.05 -0.04 2.71 2.60 2kk1A12 ASP 35 HB3 0.01 0.28 0.09 -0.04 2.70 3.03 2kk1A12 LYS 36 H 0.02 0.25 -0.17 -0.55 8.42 7.96 2kk1A12 LYS 36 HA 0.03 0.03 0.42 -0.75 4.32 4.05 2kk1A12 LYS 36 HB2 0.02 0.06 0.05 -0.04 1.87 1.96 2kk1A12 LYS 36 HB3 0.03 0.11 0.12 -0.04 1.79 2.01 2kk1A12 LYS 36 HG2 0.03 -0.02 0.06 -0.04 1.46 1.48 2kk1A12 LYS 36 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.43 2kk1A12 LYS 36 HD2 0.05 0.01 -0.11 -0.04 1.69 1.60 2kk1A12 LYS 36 HD3 0.07 -0.06 -0.16 -0.04 1.68 1.48 2kk1A12 LYS 36 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 2kk1A12 LYS 36 HE3 0.07 -0.04 -0.02 -0.04 2.99 2.95 2kk1A12 ILE 37 H 0.07 0.26 -0.45 -0.55 8.25 7.57 2kk1A12 ILE 37 HA 0.17 -0.08 0.35 -0.75 4.18 3.87 2kk1A12 ILE 37 HB 0.16 0.13 0.12 -0.04 1.89 2.26 2kk1A12 ILE 37 HG12 0.06 0.21 0.13 -0.04 1.49 1.84 2kk1A12 ILE 37 HG13 0.09 -0.01 0.12 -0.04 1.21 1.37 2kk1A12 ILE 37 HG23 0.27 0.04 -0.03 -0.04 0.93 1.17 2kk1A12 ILE 37 HD13 0.05 -0.05 -0.09 -0.04 0.88 0.75 2kk1A12 SER 38 H 0.09 0.14 0.33 -0.55 8.46 8.47 2kk1A12 SER 38 HA 0.11 0.23 0.66 -0.75 4.49 4.73 2kk1A12 SER 38 HB2 0.03 -0.15 0.12 -0.04 3.95 3.91 2kk1A12 SER 38 HB3 0.04 -0.09 0.14 -0.04 3.93 3.97 2kk1A12 LYS 39 H 0.09 0.22 0.17 -0.55 8.42 8.34 2kk1A12 LYS 39 HA -0.28 0.13 0.35 -0.75 4.32 3.78 2kk1A12 LYS 39 HB2 0.15 0.10 0.16 -0.04 1.87 2.24 2kk1A12 LYS 39 HB3 0.03 -0.08 0.18 -0.04 1.79 1.87 2kk1A12 LYS 39 HG2 -0.04 -0.04 -0.18 -0.04 1.46 1.17 2kk1A12 LYS 39 HG3 -0.02 0.05 0.05 -0.04 1.46 1.50 2kk1A12 LYS 39 HD2 0.09 0.03 0.04 -0.04 1.69 1.81 2kk1A12 LYS 39 HD3 0.03 -0.05 0.01 -0.04 1.68 1.64 2kk1A12 LYS 39 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.86 2kk1A12 LYS 39 HE3 0.05 0.17 0.03 -0.04 2.99 3.20 2kk1A12 GLU 40 H -0.02 0.14 -0.02 -0.55 8.60 8.15 2kk1A12 GLU 40 HA -0.05 0.09 0.43 -0.75 4.29 4.00 2kk1A12 GLU 40 HB2 -0.03 0.05 0.02 -0.04 2.09 2.09 2kk1A12 GLU 40 HB3 -0.02 0.05 0.10 -0.04 1.99 2.08 2kk1A12 GLU 40 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.28 2kk1A12 GLU 40 HG3 -0.02 0.03 -0.08 -0.04 2.34 2.23 2kk1A12 ALA 41 H -0.04 0.06 -0.46 -0.55 8.40 7.40 2kk1A12 ALA 41 HA -0.08 0.04 0.30 -0.75 4.34 3.84 2kk1A12 ALA 41 HB3 0.01 0.06 0.10 -0.04 1.41 1.54 2kk1A12 LEU 42 H -0.17 0.51 -0.17 -0.55 8.37 7.98 2kk1A12 LEU 42 HA -0.42 0.04 0.51 -0.75 4.35 3.72 2kk1A12 LEU 42 HB2 -0.22 0.04 0.01 -0.04 1.64 1.44 2kk1A12 LEU 42 HB3 -0.34 0.11 0.11 -0.04 1.64 1.47 2kk1A12 LEU 42 HG -0.05 -0.06 -0.01 -0.04 1.64 1.48 2kk1A12 LEU 42 HD13 0.01 0.01 -0.15 -0.04 0.93 0.77 2kk1A12 LEU 42 HD23 -0.06 -0.01 -0.26 -0.04 0.89 0.52 2kk1A12 LEU 43 H -0.16 0.55 -0.02 -0.55 8.37 8.19 2kk1A12 LEU 43 HA -0.09 0.02 0.35 -0.75 4.35 3.88 2kk1A12 LEU 43 HB2 -0.08 0.02 0.16 -0.04 1.64 1.70 2kk1A12 LEU 43 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.55 2kk1A12 LEU 43 HG -0.13 0.20 0.08 -0.04 1.64 1.75 2kk1A12 LEU 43 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 2kk1A12 LEU 43 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.81 2kk1A12 GLU 44 H -0.11 0.69 -0.07 -0.55 8.60 8.57 2kk1A12 GLU 44 HA -0.06 0.02 0.40 -0.75 4.29 3.90 2kk1A12 GLU 44 HB2 -0.05 -0.03 0.03 -0.04 2.09 2.00 2kk1A12 GLU 44 HB3 -0.06 0.00 0.09 -0.04 1.99 1.98 2kk1A12 GLU 44 HG2 -0.12 0.18 0.15 -0.04 2.34 2.51 2kk1A12 GLU 44 HG3 -0.11 0.02 -0.11 -0.04 2.34 2.10 2kk1A12 CYS 45 H -0.20 0.34 -0.32 -0.55 8.50 7.78 2kk1A12 CYS 45 HA -0.10 0.05 0.56 -0.75 4.58 4.33 2kk1A12 CYS 45 HB2 -0.45 0.12 0.18 -0.04 2.97 2.78 2kk1A12 CYS 45 HB3 -0.21 -0.05 0.04 -0.04 2.97 2.71 2kk1A12 ALA 46 H -0.13 0.56 -0.10 -0.55 8.40 8.19 2kk1A12 ALA 46 HA -0.06 0.02 0.46 -0.75 4.34 4.02 2kk1A12 ALA 46 HB3 -0.06 0.03 0.11 -0.04 1.41 1.44 2kk1A12 ASP 47 H -0.06 0.60 -0.13 -0.55 8.40 8.26 2kk1A12 ASP 47 HA -0.03 -0.01 0.37 -0.75 4.63 4.21 2kk1A12 ASP 47 HB2 -0.04 0.07 0.10 -0.04 2.71 2.80 2kk1A12 ASP 47 HB3 -0.04 0.13 0.06 -0.04 2.70 2.81 2kk1A12 LEU 48 H -0.04 0.32 -0.51 -0.55 8.37 7.59 2kk1A12 LEU 48 HA -0.02 0.01 0.42 -0.75 4.35 4.01 2kk1A12 LEU 48 HB2 -0.02 0.34 0.14 -0.04 1.64 2.05 2kk1A12 LEU 48 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.54 2kk1A12 LEU 48 HG -0.03 0.22 0.15 -0.04 1.64 1.94 2kk1A12 LEU 48 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 2kk1A12 LEU 48 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 2kk1A12 LEU 49 H -0.02 0.41 -0.32 -0.55 8.37 7.89 2kk1A12 LEU 49 HA -0.01 0.03 0.44 -0.75 4.35 4.06 2kk1A12 LEU 49 HB2 -0.02 0.20 0.18 -0.04 1.64 1.95 2kk1A12 LEU 49 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.50 2kk1A12 LEU 49 HG -0.00 -0.04 -0.09 -0.04 1.64 1.46 2kk1A12 LEU 49 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 2kk1A12 LEU 49 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 2kk1A12 SER 50 H -0.02 0.34 -0.07 -0.55 8.46 8.17 2kk1A12 SER 50 HA -0.01 0.02 0.35 -0.75 4.49 4.10 2kk1A12 SER 50 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.91 2kk1A12 SER 50 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.91 2kk1A12 SER 51 H -0.01 0.60 -0.20 -0.55 8.46 8.30 2kk1A12 SER 51 HA -0.01 0.05 0.48 -0.75 4.49 4.26 2kk1A12 SER 51 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 2kk1A12 SER 51 HB3 -0.01 0.06 0.11 -0.04 3.93 4.05 2kk1A12 ALA 52 H -0.01 0.55 -0.13 -0.55 8.40 8.26 2kk1A12 ALA 52 HA -0.00 0.01 0.25 -0.75 4.34 3.83 2kk1A12 ALA 52 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 2kk1A12 LEU 53 H -0.01 0.64 -0.18 -0.55 8.37 8.27 2kk1A12 LEU 53 HA -0.00 -0.01 0.43 -0.75 4.35 4.00 2kk1A12 LEU 53 HB2 -0.01 0.10 0.07 -0.04 1.64 1.76 2kk1A12 LEU 53 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.57 2kk1A12 LEU 53 HG -0.01 0.10 0.06 -0.04 1.64 1.75 2kk1A12 LEU 53 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 2kk1A12 LEU 53 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.86 2kk1A12 THR 54 H -0.01 0.31 -0.51 -0.55 8.28 7.52 2kk1A12 THR 54 HA -0.00 0.05 0.68 -0.75 4.39 4.36 2kk1A12 THR 54 HB -0.00 -0.10 0.14 -0.04 4.32 4.31 2kk1A12 THR 54 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 2kk1A12 GLU 55 H -0.00 0.29 -0.34 -0.55 8.60 8.00 2kk1A12 GLU 55 HA -0.00 0.13 0.80 -0.75 4.29 4.46 2kk1A12 GLU 55 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.12 2kk1A12 GLU 55 HB3 -0.00 -0.04 -0.06 -0.04 1.99 1.85 2kk1A12 GLU 55 HG2 -0.00 0.17 0.03 -0.04 2.34 2.49 2kk1A12 GLU 55 HG3 -0.00 0.02 -0.29 -0.04 2.34 2.02 2kk1A12 PRO 56 HA -0.00 0.02 0.60 -0.51 4.44 4.54 2kk1A12 PRO 56 HB2 -0.00 0.03 0.08 -0.04 2.28 2.35 2kk1A12 PRO 56 HB3 -0.00 -0.00 0.17 -0.04 2.02 2.15 2kk1A12 PRO 56 HG2 -0.00 0.00 0.18 -0.04 2.03 2.17 2kk1A12 PRO 56 HG3 -0.00 0.01 0.12 -0.04 2.03 2.12 2kk1A12 PRO 56 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 2kk1A12 PRO 56 HD3 -0.00 0.13 0.17 -0.04 3.65 3.91 2kk1A12 VAL 57 H -0.00 0.22 0.14 -0.55 8.24 8.05 2kk1A12 VAL 57 HA -0.00 0.13 0.67 -0.75 4.13 4.18 2kk1A12 VAL 57 HB -0.00 -0.05 0.02 -0.04 2.12 2.05 2kk1A12 VAL 57 HG13 -0.00 -0.01 -0.22 -0.04 0.97 0.70 2kk1A12 VAL 57 HG23 -0.00 0.04 -0.14 -0.04 0.95 0.80 2kk1A12 PRO 58 HA -0.00 0.33 0.70 -0.51 4.44 4.96 2kk1A12 PRO 58 HB2 -0.00 -0.15 0.06 -0.04 2.28 2.15 2kk1A12 PRO 58 HB3 -0.00 0.07 0.10 -0.04 2.02 2.15 2kk1A12 PRO 58 HG2 0.00 -0.08 0.15 -0.04 2.03 2.05 2kk1A12 PRO 58 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 2kk1A12 PRO 58 HD2 -0.00 0.13 0.24 -0.04 3.68 4.01 2kk1A12 PRO 58 HD3 -0.00 0.18 0.15 -0.04 3.65 3.93 2kk1A12 ASN 59 H -0.00 0.72 0.35 -0.55 8.53 9.05 2kk1A12 ASN 59 HA 0.00 0.07 0.31 -0.75 4.76 4.39 2kk1A12 ASN 59 HB2 -0.00 0.06 0.12 -0.04 2.88 3.02 2kk1A12 ASN 59 HB3 -0.00 -0.02 0.01 -0.04 2.79 2.74 2kk1A12 ASN 59 HD21 -0.00 -0.09 -0.16 -0.04 7.03 6.74 2kk1A12 ASN 59 HD22 -0.00 0.17 -0.12 -0.04 7.74 7.75 2kk1A12 SER 60 H -0.00 0.17 -0.13 -0.55 8.46 7.96 2kk1A12 SER 60 HA -0.00 0.08 0.43 -0.75 4.49 4.24 2kk1A12 SER 60 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 2kk1A12 SER 60 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 2kk1A12 GLN 61 H 0.00 0.20 -0.36 -0.55 8.47 7.76 2kk1A12 GLN 61 HA 0.01 0.03 0.46 -0.75 4.36 4.10 2kk1A12 GLN 61 HB2 0.00 -0.05 0.10 -0.04 2.15 2.16 2kk1A12 GLN 61 HB3 0.00 0.26 0.13 -0.04 2.02 2.37 2kk1A12 GLN 61 HG2 0.01 -0.06 0.02 -0.04 2.40 2.33 2kk1A12 GLN 61 HG3 0.00 0.02 0.01 -0.04 2.39 2.38 2kk1A12 GLN 61 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.84 2kk1A12 GLN 61 HE22 0.00 0.04 -0.13 -0.04 7.69 7.57 2kk1A12 LEU 62 H 0.00 0.41 -0.14 -0.55 8.37 8.10 2kk1A12 LEU 62 HA 0.01 0.04 0.36 -0.75 4.35 4.00 2kk1A12 LEU 62 HB2 0.00 0.12 0.16 -0.04 1.64 1.88 2kk1A12 LEU 62 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.55 2kk1A12 LEU 62 HG 0.00 0.07 -0.13 -0.04 1.64 1.55 2kk1A12 LEU 62 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.82 2kk1A12 LEU 62 HD23 0.00 0.02 -0.15 -0.04 0.89 0.72 2kk1A12 VAL 63 H 0.01 0.60 -0.08 -0.55 8.24 8.22 2kk1A12 VAL 63 HA 0.02 0.03 0.39 -0.75 4.13 3.83 2kk1A12 VAL 63 HB 0.00 0.06 0.14 -0.04 2.12 2.28 2kk1A12 VAL 63 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 2kk1A12 VAL 63 HG23 0.01 0.07 0.05 -0.04 0.95 1.04 2kk1A12 ASP 64 H 0.02 0.50 -0.19 -0.55 8.40 8.18 2kk1A12 ASP 64 HA 0.04 0.03 0.46 -0.75 4.63 4.40 2kk1A12 ASP 64 HB2 -0.01 0.09 0.16 -0.04 2.71 2.91 2kk1A12 ASP 64 HB3 0.01 0.04 0.15 -0.04 2.70 2.87 2kk1A12 THR 65 H 0.03 0.72 0.00 -0.55 8.28 8.49 2kk1A12 THR 65 HA 0.06 -0.01 0.46 -0.75 4.39 4.15 2kk1A12 THR 65 HB 0.02 0.08 0.07 -0.04 4.32 4.45 2kk1A12 THR 65 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.11 2kk1A12 GLY 66 H 0.04 0.51 -0.36 -0.55 8.43 8.08 2kk1A12 GLY 66 HA2 0.03 0.03 0.64 -0.51 4.01 4.20 2kk1A12 GLY 66 HA3 0.03 0.09 0.29 -0.51 4.01 3.91 2kk1A12 HIS 67 H 0.14 0.46 -0.13 -0.55 8.41 8.33 2kk1A12 HIS 67 HA 0.01 -0.01 0.38 -0.75 4.63 4.26 2kk1A12 HIS 67 HB2 0.01 0.10 0.18 -0.04 3.26 3.51 2kk1A12 HIS 67 HB3 0.01 0.16 0.23 -0.04 3.20 3.55 2kk1A12 HIS 67 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 2kk1A12 HIS 67 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.64 2kk1A12 GLN 68 H 0.14 0.47 -0.21 -0.55 8.47 8.32 2kk1A12 GLN 68 HA 0.01 0.01 0.43 -0.75 4.36 4.06 2kk1A12 GLN 68 HB2 0.19 -0.06 0.06 -0.04 2.15 2.31 2kk1A12 GLN 68 HB3 0.13 0.05 0.11 -0.04 2.02 2.27 2kk1A12 GLN 68 HG2 0.12 0.30 0.06 -0.04 2.40 2.84 2kk1A12 GLN 68 HG3 0.26 -0.04 -0.15 -0.04 2.39 2.41 2kk1A12 GLN 68 HE21 0.06 0.29 0.17 -0.04 6.97 7.45 2kk1A12 GLN 68 HE22 0.06 -0.06 0.06 -0.04 7.69 7.70 2kk1A12 LEU 69 H 0.09 0.36 -0.42 -0.55 8.37 7.85 2kk1A12 LEU 69 HA 0.27 -0.03 0.41 -0.75 4.35 4.26 2kk1A12 LEU 69 HB2 0.03 0.34 0.18 -0.04 1.64 2.15 2kk1A12 LEU 69 HB3 0.01 -0.06 -0.00 -0.04 1.64 1.55 2kk1A12 LEU 69 HG -0.01 -0.01 0.04 -0.04 1.64 1.62 2kk1A12 LEU 69 HD13 -0.03 -0.03 0.01 -0.04 0.93 0.84 2kk1A12 LEU 69 HD23 0.03 0.07 -0.04 -0.04 0.89 0.91 2kk1A12 LEU 70 H -0.05 0.42 -0.37 -0.55 8.37 7.82 2kk1A12 LEU 70 HA -0.03 0.02 0.52 -0.75 4.35 4.11 2kk1A12 LEU 70 HB2 -0.27 0.36 0.20 -0.04 1.64 1.89 2kk1A12 LEU 70 HB3 -0.13 -0.04 -0.00 -0.04 1.64 1.42 2kk1A12 LEU 70 HG -0.09 -0.01 0.04 -0.04 1.64 1.53 2kk1A12 LEU 70 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.85 2kk1A12 LEU 70 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.73 2kk1A12 ASP 71 H -0.11 0.34 -0.20 -0.55 8.40 7.88 2kk1A12 ASP 71 HA -0.08 0.04 0.45 -0.75 4.63 4.29 2kk1A12 ASP 71 HB2 -0.16 0.01 0.14 -0.04 2.71 2.66 2kk1A12 ASP 71 HB3 -0.32 0.10 0.18 -0.04 2.70 2.63 2kk1A12 TYR 72 H -0.06 0.56 0.03 -0.55 8.29 8.27 2kk1A12 TYR 72 HA 0.04 0.02 0.41 -0.75 4.56 4.28 2kk1A12 TYR 72 HB2 0.02 0.06 0.15 -0.04 3.06 3.25 2kk1A12 TYR 72 HB3 0.02 -0.04 -0.01 -0.04 2.98 2.91 2kk1A12 TYR 72 HD2 0.00 -0.00 -0.21 -0.04 7.15 6.90 2kk1A12 TYR 72 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.70 2kk1A12 CYS 73 H 0.20 0.68 -0.15 -0.55 8.50 8.69 2kk1A12 CYS 73 HA 0.50 -0.03 0.39 -0.75 4.58 4.69 2kk1A12 CYS 73 HB2 0.10 0.09 0.17 -0.04 2.97 3.29 2kk1A12 CYS 73 HB3 0.26 -0.05 0.01 -0.04 2.97 3.15 2kk1A12 SER 74 H 0.09 0.54 -0.26 -0.55 8.46 8.28 2kk1A12 SER 74 HA 0.07 -0.02 0.36 -0.75 4.49 4.15 2kk1A12 SER 74 HB2 0.01 0.10 0.17 -0.04 3.95 4.19 2kk1A12 SER 74 HB3 0.01 0.10 0.17 -0.04 3.93 4.16 2kk1A12 GLY 75 H 0.08 0.38 -0.40 -0.55 8.43 7.94 2kk1A12 GLY 75 HA2 0.03 0.04 0.75 -0.51 4.01 4.31 2kk1A12 GLY 75 HA3 0.05 0.02 0.41 -0.51 4.01 3.98 2kk1A12 TYR 76 H 0.20 0.67 0.18 -0.55 8.29 8.79 2kk1A12 TYR 76 HA -0.06 0.10 0.32 -0.75 4.56 4.16 2kk1A12 TYR 76 HB2 0.03 0.05 0.07 -0.04 3.06 3.17 2kk1A12 TYR 76 HB3 -0.07 -0.02 0.06 -0.04 2.98 2.91 2kk1A12 TYR 76 HD2 -0.44 0.12 -0.14 -0.04 7.15 6.65 2kk1A12 TYR 76 HE2 -0.14 -0.05 -0.04 -0.04 6.85 6.58 2kk1A12 VAL 77 H 0.07 0.66 -0.17 -0.55 8.24 8.24 2kk1A12 VAL 77 HA -0.40 -0.02 0.37 -0.75 4.13 3.32 2kk1A12 VAL 77 HB 0.33 0.03 0.05 -0.04 2.12 2.49 2kk1A12 VAL 77 HG13 0.07 0.02 -0.12 -0.04 0.97 0.91 2kk1A12 VAL 77 HG23 0.13 -0.03 -0.01 -0.04 0.95 1.01 2kk1A12 ASP 78 H -0.05 0.36 -0.41 -0.55 8.40 7.75 2kk1A12 ASP 78 HA -0.05 0.05 0.48 -0.75 4.63 4.36 2kk1A12 ASP 78 HB2 -0.01 0.04 0.11 -0.04 2.71 2.81 2kk1A12 ASP 78 HB3 -0.03 0.08 0.04 -0.04 2.70 2.75 2kk1A12 CYS 79 H -0.19 0.27 -0.32 -0.55 8.50 7.71 2kk1A12 CYS 79 HA -0.13 0.02 0.49 -0.75 4.58 4.21 2kk1A12 CYS 79 HB2 -0.13 0.01 0.06 -0.04 2.97 2.87 2kk1A12 CYS 79 HB3 -0.44 0.14 0.14 -0.04 2.97 2.77 2kk1A12 ILE 80 H -0.32 0.26 -0.37 -0.55 8.25 7.28 2kk1A12 ILE 80 HA -0.27 0.02 0.45 -0.75 4.18 3.64 2kk1A12 ILE 80 HB -0.18 0.15 0.12 -0.04 1.89 1.94 2kk1A12 ILE 80 HG12 -0.51 -0.04 -0.03 -0.04 1.49 0.87 2kk1A12 ILE 80 HG13 -0.62 0.31 0.07 -0.04 1.21 0.92 2kk1A12 ILE 80 HG23 -0.09 -0.08 -0.10 -0.04 0.93 0.62 2kk1A12 ILE 80 HD13 -0.46 -0.03 -0.11 -0.04 0.88 0.23 2kk1A12 PRO 81 HA -0.05 0.15 0.44 -0.51 4.44 4.46 2kk1A12 PRO 81 HB2 -0.03 -0.05 0.00 -0.04 2.28 2.16 2kk1A12 PRO 81 HB3 -0.04 0.02 0.12 -0.04 2.02 2.09 2kk1A12 PRO 81 HG2 -0.05 -0.02 0.11 -0.04 2.03 2.02 2kk1A12 PRO 81 HG3 -0.07 0.15 0.14 -0.04 2.03 2.20 2kk1A12 PRO 81 HD2 -0.08 -0.03 0.23 -0.04 3.68 3.76 2kk1A12 PRO 81 HD3 -0.14 0.29 0.37 -0.04 3.65 4.12 2kk1A12 GLN 82 H -0.05 0.15 -0.21 -0.55 8.47 7.81 2kk1A12 GLN 82 HA -0.01 0.17 0.85 -0.75 4.36 4.62 2kk1A12 GLN 82 HB2 -0.00 -0.00 0.17 -0.04 2.15 2.27 2kk1A12 GLN 82 HB3 0.01 -0.09 0.07 -0.04 2.02 1.96 2kk1A12 GLN 82 HG2 -0.01 0.06 -0.04 -0.04 2.40 2.38 2kk1A12 GLN 82 HG3 -0.02 0.02 -0.03 -0.04 2.39 2.32 2kk1A12 GLN 82 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 2kk1A12 GLN 82 HE22 0.01 0.06 0.01 -0.04 7.69 7.72 2kk1A12 THR 83 H 0.00 0.28 0.16 -0.55 8.28 8.18 2kk1A12 THR 83 HA 0.04 0.15 0.36 -0.75 4.39 4.19 2kk1A12 THR 83 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 2kk1A12 THR 83 HG23 0.04 0.01 -0.03 -0.04 1.22 1.21 2kk1A12 ARG 84 H 0.02 0.10 -0.15 -0.55 8.46 7.88 2kk1A12 ARG 84 HA 0.05 0.09 0.45 -0.75 4.34 4.18 2kk1A12 ARG 84 HB2 0.03 -0.05 0.07 -0.04 1.90 1.91 2kk1A12 ARG 84 HB3 0.04 0.08 -0.00 -0.04 1.80 1.87 2kk1A12 ARG 84 HG2 0.01 -0.07 0.07 -0.04 1.67 1.64 2kk1A12 ARG 84 HG3 0.01 0.06 0.04 -0.04 1.67 1.74 2kk1A12 ARG 84 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 2kk1A12 ARG 84 HD3 -0.01 0.03 0.01 -0.04 3.22 3.22 2kk1A12 ASN 85 H 0.04 0.09 -0.19 -0.55 8.53 7.92 2kk1A12 ASN 85 HA 0.10 0.09 0.53 -0.75 4.76 4.72 2kk1A12 ASN 85 HB2 0.02 0.09 0.11 -0.04 2.88 3.05 2kk1A12 ASN 85 HB3 0.06 0.10 0.04 -0.04 2.79 2.95 2kk1A12 ASN 85 HD21 0.04 0.12 0.03 -0.04 7.03 7.19 2kk1A12 ASN 85 HD22 0.03 -0.12 0.02 -0.04 7.74 7.63 2kk1A12 LYS 86 H 0.06 0.46 -0.15 -0.55 8.42 8.24 2kk1A12 LYS 86 HA 0.05 0.06 0.34 -0.75 4.32 4.02 2kk1A12 LYS 86 HB2 -0.00 0.13 -0.01 -0.04 1.87 1.94 2kk1A12 LYS 86 HB3 0.08 -0.07 0.16 -0.04 1.79 1.92 2kk1A12 LYS 86 HG2 0.07 -0.11 -0.15 -0.04 1.46 1.23 2kk1A12 LYS 86 HG3 -0.00 0.18 0.10 -0.04 1.46 1.69 2kk1A12 LYS 86 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2kk1A12 LYS 86 HD3 -0.02 0.21 -0.03 -0.04 1.68 1.80 2kk1A12 LYS 86 HE2 0.05 -0.12 -0.01 -0.04 2.99 2.87 2kk1A12 LYS 86 HE3 0.07 -0.05 -0.04 -0.04 2.99 2.93 2kk1A12 PHE 87 H 0.22 0.73 -0.04 -0.55 8.34 8.69 2kk1A12 PHE 87 HA 0.06 0.05 0.54 -0.75 4.62 4.51 2kk1A12 PHE 87 HB2 0.03 0.04 0.13 -0.04 3.15 3.31 2kk1A12 PHE 87 HB3 0.03 0.05 0.11 -0.04 3.06 3.21 2kk1A12 PHE 87 HD2 0.02 0.02 -0.09 -0.04 7.28 7.20 2kk1A12 PHE 87 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 2kk1A12 PHE 87 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 2kk1A12 ALA 88 H 0.21 0.42 -0.16 -0.55 8.40 8.33 2kk1A12 ALA 88 HA 0.10 0.00 0.48 -0.75 4.34 4.16 2kk1A12 ALA 88 HB3 0.11 0.04 0.14 -0.04 1.41 1.66 2kk1A12 PHE 89 H 0.22 0.55 -0.31 -0.55 8.34 8.25 2kk1A12 PHE 89 HA 0.01 0.01 0.53 -0.75 4.62 4.42 2kk1A12 PHE 89 HB2 0.05 0.13 0.07 -0.04 3.15 3.37 2kk1A12 PHE 89 HB3 0.03 0.15 0.15 -0.04 3.06 3.34 2kk1A12 PHE 89 HD2 0.06 0.04 -0.12 -0.04 7.28 7.22 2kk1A12 PHE 89 HE2 0.07 0.02 -0.02 -0.04 7.38 7.40 2kk1A12 PHE 89 HZ 0.09 -0.04 -0.05 -0.04 7.32 7.28 2kk1A12 ARG 90 H 0.09 0.58 -0.07 -0.55 8.46 8.50 2kk1A12 ARG 90 HA -0.01 0.01 0.44 -0.75 4.34 4.03 2kk1A12 ARG 90 HB2 -0.26 0.08 0.32 -0.04 1.90 2.00 2kk1A12 ARG 90 HB3 -0.28 -0.05 0.01 -0.04 1.80 1.44 2kk1A12 ARG 90 HG2 0.06 0.07 0.06 -0.04 1.67 1.82 2kk1A12 ARG 90 HG3 -0.02 -0.03 0.00 -0.04 1.67 1.58 2kk1A12 ARG 90 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2kk1A12 ARG 90 HD3 -0.06 -0.03 -0.00 -0.04 3.22 3.09 2kk1A12 GLU 91 H -0.27 0.71 -0.04 -0.55 8.60 8.45 2kk1A12 GLU 91 HA -0.18 0.02 0.42 -0.75 4.29 3.80 2kk1A12 GLU 91 HB2 -0.09 -0.04 0.03 -0.04 2.09 1.96 2kk1A12 GLU 91 HB3 -0.28 0.02 0.10 -0.04 1.99 1.79 2kk1A12 GLU 91 HG2 -0.08 0.11 0.23 -0.04 2.34 2.57 2kk1A12 GLU 91 HG3 -0.05 0.05 -0.03 -0.04 2.34 2.26 2kk1A12 ALA 92 H -0.12 0.48 -0.28 -0.55 8.40 7.93 2kk1A12 ALA 92 HA -0.09 0.01 0.44 -0.75 4.34 3.94 2kk1A12 ALA 92 HB3 -0.17 0.05 0.12 -0.04 1.41 1.37 2kk1A12 VAL 93 H -0.26 0.71 -0.13 -0.55 8.24 8.01 2kk1A12 VAL 93 HA -0.18 -0.01 0.52 -0.75 4.13 3.71 2kk1A12 VAL 93 HB -0.13 0.16 0.16 -0.04 2.12 2.27 2kk1A12 VAL 93 HG13 -0.06 -0.03 -0.07 -0.04 0.97 0.77 2kk1A12 VAL 93 HG23 -0.44 0.06 0.04 -0.04 0.95 0.57 2kk1A12 SER 94 H -0.12 0.64 -0.13 -0.55 8.46 8.30 2kk1A12 SER 94 HA -0.06 -0.03 0.41 -0.75 4.49 4.07 2kk1A12 SER 94 HB2 -0.09 0.11 0.17 -0.04 3.95 4.10 2kk1A12 SER 94 HB3 -0.06 -0.07 0.06 -0.04 3.93 3.81 2kk1A12 LYS 95 H -0.08 0.53 -0.34 -0.55 8.42 7.97 2kk1A12 LYS 95 HA -0.04 0.01 0.60 -0.75 4.32 4.14 2kk1A12 LYS 95 HB2 -0.06 0.25 0.23 -0.04 1.87 2.24 2kk1A12 LYS 95 HB3 -0.04 -0.07 0.03 -0.04 1.79 1.66 2kk1A12 LYS 95 HG2 -0.03 -0.08 0.01 -0.04 1.46 1.32 2kk1A12 LYS 95 HG3 -0.05 0.24 0.05 -0.04 1.46 1.65 2kk1A12 LYS 95 HD2 -0.03 -0.05 -0.09 -0.04 1.69 1.48 2kk1A12 LYS 95 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.53 2kk1A12 LYS 95 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 2kk1A12 LYS 95 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 2kk1A12 LEU 96 H -0.08 0.49 -0.08 -0.55 8.37 8.16 2kk1A12 LEU 96 HA -0.04 -0.00 0.34 -0.75 4.35 3.89 2kk1A12 LEU 96 HB2 -0.08 0.06 0.11 -0.04 1.64 1.69 2kk1A12 LEU 96 HB3 -0.08 0.11 0.22 -0.04 1.64 1.85 2kk1A12 LEU 96 HG -0.03 -0.02 -0.23 -0.04 1.64 1.31 2kk1A12 LEU 96 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 2kk1A12 LEU 96 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 2kk1A12 GLU 97 H -0.05 0.67 -0.05 -0.55 8.60 8.63 2kk1A12 GLU 97 HA -0.01 0.02 0.34 -0.75 4.29 3.89 2kk1A12 GLU 97 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.03 2kk1A12 GLU 97 HB3 -0.03 0.02 0.09 -0.04 1.99 2.03 2kk1A12 GLU 97 HG2 -0.04 0.17 0.15 -0.04 2.34 2.58 2kk1A12 GLU 97 HG3 -0.02 0.00 -0.00 -0.04 2.34 2.28 2kk1A12 LEU 98 H -0.02 0.38 -0.28 -0.55 8.37 7.90 2kk1A12 LEU 98 HA -0.01 0.01 0.47 -0.75 4.35 4.07 2kk1A12 LEU 98 HB2 -0.02 0.22 0.22 -0.04 1.64 2.02 2kk1A12 LEU 98 HB3 -0.01 -0.05 0.00 -0.04 1.64 1.54 2kk1A12 LEU 98 HG -0.01 0.00 0.05 -0.04 1.64 1.64 2kk1A12 LEU 98 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 2kk1A12 LEU 98 HD23 -0.02 0.09 0.06 -0.04 0.89 0.98 2kk1A12 SER 99 H -0.02 0.70 -0.08 -0.55 8.46 8.51 2kk1A12 SER 99 HA -0.01 -0.03 0.40 -0.75 4.49 4.10 2kk1A12 SER 99 HB2 -0.01 -0.07 -0.02 -0.04 3.95 3.80 2kk1A12 SER 99 HB3 -0.01 -0.01 0.01 -0.04 3.93 3.87 2kk1A12 LEU 100 H -0.01 0.47 -0.41 -0.55 8.37 7.87 2kk1A12 LEU 100 HA 0.01 0.01 0.57 -0.75 4.35 4.18 2kk1A12 LEU 100 HB2 0.01 0.16 0.21 -0.04 1.64 1.98 2kk1A12 LEU 100 HB3 0.03 -0.07 0.01 -0.04 1.64 1.57 2kk1A12 LEU 100 HG 0.00 0.15 -0.01 -0.04 1.64 1.74 2kk1A12 LEU 100 HD13 0.02 -0.02 -0.21 -0.04 0.93 0.67 2kk1A12 LEU 100 HD23 0.02 -0.02 0.02 -0.04 0.89 0.88 2kk1A12 GLN 101 H 0.01 0.61 0.02 -0.55 8.47 8.56 2kk1A12 GLN 101 HA 0.01 0.02 0.45 -0.75 4.36 4.08 2kk1A12 GLN 101 HB2 0.01 -0.04 0.07 -0.04 2.15 2.14 2kk1A12 GLN 101 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2kk1A12 GLN 101 HG2 0.00 0.18 0.35 -0.04 2.40 2.89 2kk1A12 GLN 101 HG3 0.00 -0.02 -0.02 -0.04 2.39 2.32 2kk1A12 GLN 101 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 2kk1A12 GLN 101 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2kk1A12 GLU 102 H 0.00 0.63 -0.07 -0.55 8.60 8.61 2kk1A12 GLU 102 HA 0.00 0.08 0.56 -0.75 4.29 4.18 2kk1A12 GLU 102 HB2 -0.00 -0.04 0.04 -0.04 2.09 2.05 2kk1A12 GLU 102 HB3 -0.00 0.02 0.07 -0.04 1.99 2.04 2kk1A12 GLU 102 HG2 -0.00 0.17 0.16 -0.04 2.34 2.63 2kk1A12 GLU 102 HG3 -0.00 0.00 -0.14 -0.04 2.34 2.16 2kk1A12 LEU 103 H 0.00 0.30 -0.44 -0.55 8.37 7.68 2kk1A12 LEU 103 HA -0.00 0.02 0.39 -0.75 4.35 4.01 2kk1A12 LEU 103 HB2 -0.00 0.13 0.11 -0.04 1.64 1.83 2kk1A12 LEU 103 HB3 0.00 0.14 0.19 -0.04 1.64 1.93 2kk1A12 LEU 103 HG 0.00 -0.03 -0.29 -0.04 1.64 1.28 2kk1A12 LEU 103 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 2kk1A12 LEU 103 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.79 2kk1A12 GLN 104 H 0.00 0.53 -0.04 -0.55 8.47 8.41 2kk1A12 GLN 104 HA -0.00 -0.02 0.28 -0.75 4.36 3.86 2kk1A12 GLN 104 HB2 -0.00 -0.03 0.04 -0.04 2.15 2.12 2kk1A12 GLN 104 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2kk1A12 GLN 104 HG2 0.01 0.11 0.19 -0.04 2.40 2.67 2kk1A12 GLN 104 HG3 0.00 0.03 -0.01 -0.04 2.39 2.36 2kk1A12 GLN 104 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 2kk1A12 GLN 104 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.62 2kk1A12 VAL 105 H 0.00 0.27 -0.47 -0.55 8.24 7.49 2kk1A12 VAL 105 HA -0.00 0.08 0.61 -0.75 4.13 4.07 2kk1A12 VAL 105 HB -0.00 -0.04 0.09 -0.04 2.12 2.13 2kk1A12 VAL 105 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 2kk1A12 VAL 105 HG23 0.00 0.03 -0.01 -0.04 0.95 0.92 2kk1A12 SER 106 H -0.00 0.32 -0.34 -0.55 8.46 7.90 2kk1A12 SER 106 HA -0.00 0.13 0.75 -0.75 4.49 4.62 2kk1A12 SER 106 HB2 -0.00 0.04 0.14 -0.04 3.95 4.09 2kk1A12 SER 106 HB3 -0.00 -0.09 0.17 -0.04 3.93 3.97 2kk1A12 SER 107 H -0.00 0.19 -0.31 -0.55 8.46 7.79 2kk1A12 SER 107 HA -0.00 -0.01 0.40 -0.75 4.49 4.12 2kk1A12 SER 107 HB2 -0.00 -0.03 0.00 -0.04 3.95 3.88 2kk1A12 SER 107 HB3 -0.00 0.04 0.02 -0.04 3.93 3.94 2kk1A12 ALA 108 H -0.00 0.15 -0.03 -0.55 8.40 7.97 2kk1A12 ALA 108 HA -0.00 0.01 0.34 -0.75 4.34 3.93 2kk1A12 ALA 108 HB3 -0.00 0.05 -0.02 -0.04 1.41 1.40 2kk1A12 ALA 109 H -0.00 0.62 -0.41 -0.55 8.40 8.06 2kk1A12 ALA 109 HA -0.00 0.12 0.59 -0.75 4.34 4.29 2kk1A12 ALA 109 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 2kk1A12 ALA 110 H -0.00 0.09 0.15 -0.55 8.40 8.10 2kk1A12 ALA 110 HA -0.00 0.18 0.81 -0.75 4.34 4.58 2kk1A12 ALA 110 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2kk1A12 GLY 111 H -0.00 0.08 0.06 -0.55 8.43 8.01 2kk1A12 GLY 111 HA2 -0.00 0.27 0.57 -0.51 4.01 4.33 2kk1A12 GLY 111 HA3 -0.00 0.01 0.07 -0.51 4.01 3.57 2kk1A12 VAL 112 H -0.00 0.02 0.03 -0.55 8.24 7.74 2kk1A12 VAL 112 HA -0.00 0.21 0.69 -0.75 4.13 4.28 2kk1A12 VAL 112 HB -0.00 -0.06 0.14 -0.04 2.12 2.16 2kk1A12 VAL 112 HG13 -0.00 0.05 -0.11 -0.04 0.97 0.87 2kk1A12 VAL 112 HG23 -0.00 -0.04 0.05 -0.04 0.95 0.92 2kk1A12 PRO 113 HA -0.00 0.10 0.30 -0.51 4.44 4.33 2kk1A12 PRO 113 HB2 -0.00 0.08 -0.11 -0.04 2.28 2.21 2kk1A12 PRO 113 HB3 -0.00 0.06 -0.20 -0.04 2.02 1.84 2kk1A12 PRO 113 HG2 -0.00 0.02 0.10 -0.04 2.03 2.10 2kk1A12 PRO 113 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 2kk1A12 PRO 113 HD2 -0.00 0.02 0.24 -0.04 3.68 3.90 2kk1A12 PRO 113 HD3 -0.00 0.23 0.29 -0.04 3.65 4.12 2kk1A12 GLY 114 H -0.00 0.21 0.21 -0.55 8.43 8.30 2kk1A12 GLY 114 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 2kk1A12 GLY 114 HA3 -0.00 0.09 0.36 -0.51 4.01 3.95 2kk1A12 THR 115 H -0.00 0.33 -0.24 -0.55 8.28 7.82 2kk1A12 THR 115 HA -0.00 0.09 0.33 -0.75 4.39 4.05 2kk1A12 THR 115 HB -0.00 -0.04 0.03 -0.04 4.32 4.27 2kk1A12 THR 115 HG23 -0.00 0.00 0.05 -0.04 1.22 1.23 2kk1A12 ASN 116 H -0.00 0.05 -0.18 -0.55 8.53 7.85 2kk1A12 ASN 116 HA -0.00 0.31 0.95 -0.75 4.76 5.26 2kk1A12 ASN 116 HB2 -0.00 -0.11 0.09 -0.04 2.88 2.81 2kk1A12 ASN 116 HB3 -0.00 -0.03 0.07 -0.04 2.79 2.78 2kk1A12 ASN 116 HD21 -0.00 -0.17 0.03 -0.04 7.03 6.85 2kk1A12 ASN 116 HD22 -0.00 0.48 0.29 -0.04 7.74 8.47 2kk1A12 PRO 117 HA -0.00 0.11 0.37 -0.51 4.44 4.41 2kk1A12 PRO 117 HB2 -0.00 0.02 0.02 -0.04 2.28 2.27 2kk1A12 PRO 117 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 2kk1A12 PRO 117 HG2 -0.00 0.06 0.10 -0.04 2.03 2.15 2kk1A12 PRO 117 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 2kk1A12 PRO 117 HD2 -0.00 0.11 0.23 -0.04 3.68 3.98 2kk1A12 PRO 117 HD3 -0.00 0.29 0.23 -0.04 3.65 4.13 2kk1A12 VAL 118 H -0.00 0.18 -0.39 -0.55 8.24 7.48 2kk1A12 VAL 118 HA -0.00 0.05 0.37 -0.75 4.13 3.79 2kk1A12 VAL 118 HB -0.00 0.03 -0.03 -0.04 2.12 2.08 2kk1A12 VAL 118 HG13 -0.00 -0.02 -0.00 -0.04 0.97 0.90 2kk1A12 VAL 118 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.89 2kk1A12 LEU 119 H -0.00 0.50 -0.30 -0.55 8.37 8.01 2kk1A12 LEU 119 HA -0.00 0.04 0.47 -0.75 4.35 4.11 2kk1A12 LEU 119 HB2 -0.00 0.10 0.13 -0.04 1.64 1.82 2kk1A12 LEU 119 HB3 -0.00 0.06 0.10 -0.04 1.64 1.76 2kk1A12 LEU 119 HG -0.00 0.01 0.12 -0.04 1.64 1.73 2kk1A12 LEU 119 HD13 -0.00 -0.01 0.12 -0.04 0.93 1.00 2kk1A12 LEU 119 HD23 -0.00 0.00 0.00 -0.04 0.89 0.85 2kk1A12 ASN 120 H -0.00 0.32 -0.18 -0.55 8.53 8.12 2kk1A12 ASN 120 HA -0.01 0.08 0.54 -0.75 4.76 4.62 2kk1A12 ASN 120 HB2 -0.00 0.01 0.11 -0.04 2.88 2.96 2kk1A12 ASN 120 HB3 -0.00 0.16 0.14 -0.04 2.79 3.04 2kk1A12 ASN 120 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 2kk1A12 ASN 120 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 2kk1A12 ASN 121 H -0.01 0.33 -0.17 -0.55 8.53 8.14 2kk1A12 ASN 121 HA -0.01 0.04 0.48 -0.75 4.76 4.52 2kk1A12 ASN 121 HB2 -0.01 0.19 0.22 -0.04 2.88 3.24 2kk1A12 ASN 121 HB3 -0.01 -0.02 0.02 -0.04 2.79 2.74 2kk1A12 ASN 121 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.98 2kk1A12 ASN 121 HD22 -0.00 -0.01 -0.10 -0.04 7.74 7.58 2kk1A12 LEU 122 H -0.01 0.63 -0.07 -0.55 8.37 8.38 2kk1A12 LEU 122 HA -0.02 0.01 0.45 -0.75 4.35 4.05 2kk1A12 LEU 122 HB2 -0.01 0.14 0.17 -0.04 1.64 1.90 2kk1A12 LEU 122 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.51 2kk1A12 LEU 122 HG -0.01 0.11 -0.05 -0.04 1.64 1.65 2kk1A12 LEU 122 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2kk1A12 LEU 122 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 2kk1A12 LEU 123 H -0.01 0.57 -0.18 -0.55 8.37 8.20 2kk1A12 LEU 123 HA -0.01 -0.01 0.35 -0.75 4.35 3.92 2kk1A12 LEU 123 HB2 -0.01 0.10 0.13 -0.04 1.64 1.82 2kk1A12 LEU 123 HB3 -0.01 0.10 0.20 -0.04 1.64 1.89 2kk1A12 LEU 123 HG -0.01 -0.04 -0.18 -0.04 1.64 1.37 2kk1A12 LEU 123 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2kk1A12 LEU 123 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 2kk1A12 SER 124 H -0.01 0.70 -0.18 -0.55 8.46 8.41 2kk1A12 SER 124 HA -0.01 -0.01 0.38 -0.75 4.49 4.10 2kk1A12 SER 124 HB2 -0.01 0.04 0.11 -0.04 3.95 4.05 2kk1A12 SER 124 HB3 -0.01 0.09 0.14 -0.04 3.93 4.10 2kk1A12 CYS 125 H -0.02 0.59 -0.23 -0.55 8.50 8.29 2kk1A12 CYS 125 HA -0.04 0.00 0.51 -0.75 4.58 4.29 2kk1A12 CYS 125 HB2 -0.04 0.12 0.20 -0.04 2.97 3.22 2kk1A12 CYS 125 HB3 -0.06 -0.04 0.03 -0.04 2.97 2.86 2kk1A12 VAL 126 H -0.03 0.76 -0.03 -0.55 8.24 8.38 2kk1A12 VAL 126 HA -0.05 -0.03 0.41 -0.75 4.13 3.70 2kk1A12 VAL 126 HB -0.03 0.11 0.12 -0.04 2.12 2.28 2kk1A12 VAL 126 HG13 -0.03 -0.03 -0.07 -0.04 0.97 0.79 2kk1A12 VAL 126 HG23 -0.03 0.06 0.02 -0.04 0.95 0.96 2kk1A12 GLN 127 H -0.02 0.71 -0.07 -0.55 8.47 8.55 2kk1A12 GLN 127 HA -0.02 -0.01 0.39 -0.75 4.36 3.96 2kk1A12 GLN 127 HB2 -0.01 0.09 0.10 -0.04 2.15 2.28 2kk1A12 GLN 127 HB3 -0.01 -0.05 0.00 -0.04 2.02 1.93 2kk1A12 GLN 127 HG2 -0.01 -0.07 0.01 -0.04 2.40 2.29 2kk1A12 GLN 127 HG3 -0.01 0.27 0.09 -0.04 2.39 2.69 2kk1A12 GLN 127 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2kk1A12 GLN 127 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.58 2kk1A12 GLU 128 H -0.03 0.45 -0.38 -0.55 8.60 8.09 2kk1A12 GLU 128 HA -0.01 0.02 0.47 -0.75 4.29 4.02 2kk1A12 GLU 128 HB2 -0.02 0.12 0.17 -0.04 2.09 2.31 2kk1A12 GLU 128 HB3 -0.05 0.12 0.24 -0.04 1.99 2.27 2kk1A12 GLU 128 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.27 2kk1A12 GLU 128 HG3 -0.02 -0.03 -0.12 -0.04 2.34 2.14 2kk1A12 ILE 129 H -0.07 0.70 0.04 -0.55 8.25 8.37 2kk1A12 ILE 129 HA -0.12 -0.00 0.34 -0.75 4.18 3.64 2kk1A12 ILE 129 HB -0.10 0.06 0.19 -0.04 1.89 2.00 2kk1A12 ILE 129 HG12 -0.35 -0.09 -0.09 -0.04 1.49 0.92 2kk1A12 ILE 129 HG13 -0.15 0.35 0.06 -0.04 1.21 1.44 2kk1A12 ILE 129 HG23 -0.26 -0.02 -0.13 -0.04 0.93 0.48 2kk1A12 ILE 129 HD13 -0.18 -0.01 -0.12 -0.04 0.88 0.52 2kk1A12 SER 130 H -0.02 0.66 -0.05 -0.55 8.46 8.50 2kk1A12 SER 130 HA 0.02 -0.02 0.34 -0.75 4.49 4.07 2kk1A12 SER 130 HB2 -0.01 -0.04 0.00 -0.04 3.95 3.86 2kk1A12 SER 130 HB3 -0.02 -0.04 0.06 -0.04 3.93 3.89 2kk1A12 ASP 131 H 0.01 0.37 -0.48 -0.55 8.40 7.75 2kk1A12 ASP 131 HA 0.02 0.02 0.51 -0.75 4.63 4.43 2kk1A12 ASP 131 HB2 0.01 0.06 0.14 -0.04 2.71 2.88 2kk1A12 ASP 131 HB3 0.02 0.13 0.20 -0.04 2.70 3.00 2kk1A12 VAL 132 H 0.06 0.65 -0.06 -0.55 8.24 8.34 2kk1A12 VAL 132 HA 0.09 -0.00 0.46 -0.75 4.13 3.92 2kk1A12 VAL 132 HB 0.22 0.14 0.12 -0.04 2.12 2.56 2kk1A12 VAL 132 HG13 0.23 -0.05 -0.10 -0.04 0.97 1.01 2kk1A12 VAL 132 HG23 0.05 0.11 -0.10 -0.04 0.95 0.97 2kk1A12 VAL 133 H 0.15 0.48 -0.25 -0.55 8.24 8.06 2kk1A12 VAL 133 HA 0.17 0.01 0.44 -0.75 4.13 4.00 2kk1A12 VAL 133 HB 0.05 0.20 0.05 -0.04 2.12 2.37 2kk1A12 VAL 133 HG13 0.03 -0.03 0.05 -0.04 0.97 0.98 2kk1A12 VAL 133 HG23 0.18 0.07 -0.00 -0.04 0.95 1.15 2kk1A12 GLN 134 H 0.07 0.33 -0.84 -0.55 8.47 7.48 2kk1A12 GLN 134 HA 0.04 0.09 0.68 -0.75 4.36 4.42 2kk1A12 GLN 134 HB2 0.03 0.17 0.10 -0.04 2.15 2.41 2kk1A12 GLN 134 HB3 0.02 -0.07 0.15 -0.04 2.02 2.08 2kk1A12 GLN 134 HG2 0.02 -0.07 -0.07 -0.04 2.40 2.23 2kk1A12 GLN 134 HG3 0.03 0.26 0.02 -0.04 2.39 2.65 2kk1A12 GLN 134 HE21 0.01 0.17 -0.13 -0.04 6.97 6.98 2kk1A12 GLN 134 HE22 0.00 -0.08 -0.10 -0.04 7.69 7.47 2kk1A12 ARG 135 H 0.06 0.34 -0.39 -0.55 8.46 7.92 2kk1A12 ARG 135 HA 0.03 0.10 0.29 -0.75 4.34 4.01 2kk1A12 ARG 135 HB2 0.05 0.02 0.11 -0.04 1.90 2.04 2kk1A12 ARG 135 HB3 0.04 -0.08 0.06 -0.04 1.80 1.78 2kk1A12 ARG 135 HG2 0.07 0.13 0.22 -0.04 1.67 2.05 2kk1A12 ARG 135 HG3 0.07 -0.09 0.08 -0.04 1.67 1.69 2kk1A12 ARG 135 HD2 0.04 -0.07 -0.02 -0.04 3.22 3.12 2kk1A12 ARG 135 HD3 0.04 0.03 -0.10 -0.04 3.22 3.15