============================================================================= 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 -11.055 31.763 -22.815 -99.200 -91.000 HIS 4 0.900 -13.310 38.349 -25.294 -99.200 -91.000 HIS 5 0.900 -18.684 31.823 -25.672 -99.200 -91.000 HIS 6 0.900 -17.232 32.835 -17.874 -99.200 -91.000 HIS 7 0.900 -18.478 25.924 -18.048 -99.200 -91.000 HIS 8 0.900 -22.837 31.785 -15.551 -99.200 -91.000 HIS 10 0.900 -27.147 23.935 -13.007 -99.200 -91.000 HIS 67 0.900 -10.117 3.971 -3.204 -99.200 -91.000 TYR 72 0.840 -4.935 -3.782 -8.546 -99.200 -91.000 TYR 76 0.840 -0.867 -11.591 -4.361 -99.200 -91.000 PHE 87 1.000 -1.038 -11.620 11.735 -99.200 -91.000 PHE 89 1.000 -0.731 -8.163 0.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kk1A4 MET 1 HA 0.03 -0.07 0.22 -0.75 4.52 3.94 2kk1A4 MET 1 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 2kk1A4 MET 1 HB3 0.02 -0.02 0.04 -0.04 2.03 2.03 2kk1A4 MET 1 HG2 0.01 -0.01 -0.25 -0.04 2.63 2.34 2kk1A4 MET 1 HG3 0.00 -0.01 -0.01 -0.04 2.56 2.50 2kk1A4 MET 1 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 2kk1A4 GLY 2 H 0.05 0.19 0.11 -0.55 8.43 8.23 2kk1A4 GLY 2 HA2 0.07 0.05 0.48 -0.51 4.01 4.10 2kk1A4 GLY 2 HA3 0.09 0.04 0.28 -0.51 4.01 3.92 2kk1A4 HIS 3 H -0.03 0.17 -0.00 -0.55 8.41 8.00 2kk1A4 HIS 3 HA -0.06 0.05 0.53 -0.75 4.63 4.41 2kk1A4 HIS 3 HB2 -0.07 0.16 -0.14 -0.04 3.26 3.17 2kk1A4 HIS 3 HB3 -0.15 -0.03 0.02 -0.04 3.20 3.00 2kk1A4 HIS 3 HD2 -0.14 -0.01 -0.11 -0.04 6.97 6.66 2kk1A4 HIS 3 HE1 -0.07 -0.03 -0.01 -0.04 7.75 7.59 2kk1A4 HIS 4 H -0.07 0.10 0.07 -0.55 8.41 7.96 2kk1A4 HIS 4 HA 0.00 0.21 0.78 -0.75 4.63 4.87 2kk1A4 HIS 4 HB2 0.07 -0.11 0.14 -0.04 3.26 3.33 2kk1A4 HIS 4 HB3 0.06 0.03 0.04 -0.04 3.20 3.28 2kk1A4 HIS 4 HD2 0.05 -0.00 0.04 -0.04 6.97 7.01 2kk1A4 HIS 4 HE1 0.04 0.03 -0.02 -0.04 7.75 7.76 2kk1A4 HIS 5 H 0.26 0.02 0.15 -0.55 8.41 8.30 2kk1A4 HIS 5 HA 0.03 0.07 0.40 -0.75 4.63 4.38 2kk1A4 HIS 5 HB2 -0.01 0.05 0.07 -0.04 3.26 3.34 2kk1A4 HIS 5 HB3 0.02 -0.01 0.14 -0.04 3.20 3.30 2kk1A4 HIS 5 HD2 0.03 -0.06 0.06 -0.04 6.97 6.96 2kk1A4 HIS 5 HE1 0.02 0.01 -0.06 -0.04 7.75 7.67 2kk1A4 HIS 6 H -0.15 0.21 0.24 -0.55 8.41 8.16 2kk1A4 HIS 6 HA -0.15 0.08 0.67 -0.75 4.63 4.47 2kk1A4 HIS 6 HB2 -0.25 -0.04 0.09 -0.04 3.26 3.02 2kk1A4 HIS 6 HB3 -0.22 0.11 -0.12 -0.04 3.20 2.93 2kk1A4 HIS 6 HD2 -0.07 0.32 0.04 -0.04 6.97 7.22 2kk1A4 HIS 6 HE1 -0.18 -0.03 -0.00 -0.04 7.75 7.49 2kk1A4 HIS 7 H 0.02 0.09 0.12 -0.55 8.41 8.10 2kk1A4 HIS 7 HA 0.09 0.08 0.33 -0.75 4.63 4.38 2kk1A4 HIS 7 HB2 0.06 0.01 0.07 -0.04 3.26 3.36 2kk1A4 HIS 7 HB3 0.05 0.01 0.08 -0.04 3.20 3.30 2kk1A4 HIS 7 HD2 0.03 -0.05 -0.48 -0.04 6.97 6.42 2kk1A4 HIS 7 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 2kk1A4 HIS 8 H 0.31 0.16 0.13 -0.55 8.41 8.47 2kk1A4 HIS 8 HA 0.07 0.15 0.86 -0.75 4.63 4.95 2kk1A4 HIS 8 HB2 0.08 -0.04 0.15 -0.04 3.26 3.41 2kk1A4 HIS 8 HB3 0.09 0.05 0.02 -0.04 3.20 3.31 2kk1A4 HIS 8 HD2 -0.06 -0.01 -0.17 -0.04 6.97 6.69 2kk1A4 HIS 8 HE1 -0.02 -0.02 0.00 -0.04 7.75 7.67 2kk1A4 SER 9 H 0.16 0.16 0.08 -0.55 8.46 8.32 2kk1A4 SER 9 HA 0.10 0.12 0.58 -0.75 4.49 4.54 2kk1A4 SER 9 HB2 0.07 -0.02 -0.00 -0.04 3.95 3.95 2kk1A4 SER 9 HB3 0.22 0.01 -0.01 -0.04 3.93 4.11 2kk1A4 HIS 10 H -0.14 0.19 0.09 -0.55 8.41 8.00 2kk1A4 HIS 10 HA 0.04 0.03 0.40 -0.75 4.63 4.35 2kk1A4 HIS 10 HB2 0.03 0.01 -0.01 -0.04 3.26 3.26 2kk1A4 HIS 10 HB3 0.05 0.17 -0.00 -0.04 3.20 3.38 2kk1A4 HIS 10 HD2 0.07 0.12 -0.22 -0.04 6.97 6.89 2kk1A4 HIS 10 HE1 0.02 -0.00 -0.00 -0.04 7.75 7.72 2kk1A4 MET 11 H 0.07 0.17 0.09 -0.55 8.47 8.25 2kk1A4 MET 11 HA -0.03 0.08 0.46 -0.75 4.52 4.28 2kk1A4 MET 11 HB2 0.03 0.02 0.17 -0.04 2.15 2.32 2kk1A4 MET 11 HB3 0.01 0.01 -0.01 -0.04 2.03 2.00 2kk1A4 MET 11 HG2 0.02 -0.04 0.01 -0.04 2.63 2.58 2kk1A4 MET 11 HG3 0.01 0.04 0.00 -0.04 2.56 2.57 2kk1A4 MET 11 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 2kk1A4 ALA 12 H -0.00 0.20 0.15 -0.55 8.40 8.20 2kk1A4 ALA 12 HA 0.05 0.19 0.92 -0.75 4.34 4.74 2kk1A4 ALA 12 HB3 0.06 0.01 0.12 -0.04 1.41 1.56 2kk1A4 ASN 13 H 0.02 0.22 -0.07 -0.55 8.53 8.15 2kk1A4 ASN 13 HA 0.01 0.13 0.61 -0.75 4.76 4.75 2kk1A4 ASN 13 HB2 0.01 0.04 0.04 -0.04 2.88 2.92 2kk1A4 ASN 13 HB3 0.01 -0.04 0.04 -0.04 2.79 2.75 2kk1A4 ASN 13 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 2kk1A4 ASN 13 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 2kk1A4 GLY 14 H 0.01 0.10 0.04 -0.55 8.43 8.02 2kk1A4 GLY 14 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 2kk1A4 GLY 14 HA3 0.01 0.14 0.47 -0.51 4.01 4.12 2kk1A4 ALA 15 H 0.00 0.17 0.05 -0.55 8.40 8.08 2kk1A4 ALA 15 HA 0.00 0.10 0.54 -0.75 4.34 4.23 2kk1A4 ALA 15 HB3 0.00 0.05 0.01 -0.04 1.41 1.42 2kk1A4 ALA 16 H 0.00 0.33 0.16 -0.55 8.40 8.35 2kk1A4 ALA 16 HA 0.01 0.03 0.58 -0.75 4.34 4.20 2kk1A4 ALA 16 HB3 0.00 0.06 -0.03 -0.04 1.41 1.40 2kk1A4 GLY 17 H 0.01 0.15 0.16 -0.55 8.43 8.21 2kk1A4 GLY 17 HA2 0.01 0.07 0.31 -0.51 4.01 3.88 2kk1A4 GLY 17 HA3 0.01 0.22 0.59 -0.51 4.01 4.32 2kk1A4 THR 18 H 0.01 -0.07 -0.09 -0.55 8.28 7.58 2kk1A4 THR 18 HA 0.01 0.29 0.89 -0.75 4.39 4.82 2kk1A4 THR 18 HB 0.01 -0.02 -0.04 -0.04 4.32 4.23 2kk1A4 THR 18 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 2kk1A4 LYS 19 H 0.01 -0.03 0.10 -0.55 8.42 7.94 2kk1A4 LYS 19 HA 0.01 0.13 0.42 -0.75 4.32 4.12 2kk1A4 LYS 19 HB2 0.02 0.09 0.11 -0.04 1.87 2.05 2kk1A4 LYS 19 HB3 0.01 0.00 0.12 -0.04 1.79 1.88 2kk1A4 LYS 19 HG2 0.01 0.11 -0.26 -0.04 1.46 1.28 2kk1A4 LYS 19 HG3 0.02 0.08 -0.02 -0.04 1.46 1.50 2kk1A4 LYS 19 HD2 0.01 0.05 0.09 -0.04 1.69 1.80 2kk1A4 LYS 19 HD3 0.01 -0.26 0.08 -0.04 1.68 1.46 2kk1A4 LYS 19 HE2 0.01 -0.15 0.09 -0.04 2.99 2.89 2kk1A4 LYS 19 HE3 0.01 0.10 -0.02 -0.04 2.99 3.05 2kk1A4 VAL 20 H 0.01 -0.04 -0.69 -0.55 8.24 6.97 2kk1A4 VAL 20 HA 0.01 0.26 0.76 -0.75 4.13 4.40 2kk1A4 VAL 20 HB 0.01 -0.02 -0.06 -0.04 2.12 2.01 2kk1A4 VAL 20 HG13 0.01 0.05 0.07 -0.04 0.97 1.06 2kk1A4 VAL 20 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.73 2kk1A4 ALA 21 H 0.01 0.44 -0.32 -0.55 8.40 7.98 2kk1A4 ALA 21 HA 0.00 0.14 0.37 -0.75 4.34 4.10 2kk1A4 ALA 21 HB3 0.00 -0.02 0.19 -0.04 1.41 1.55 2kk1A4 LEU 22 H 0.00 0.15 0.05 -0.55 8.37 8.03 2kk1A4 LEU 22 HA 0.00 0.16 0.59 -0.75 4.35 4.35 2kk1A4 LEU 22 HB2 0.00 0.00 0.03 -0.04 1.64 1.63 2kk1A4 LEU 22 HB3 0.00 0.01 0.11 -0.04 1.64 1.72 2kk1A4 LEU 22 HG 0.00 -0.04 0.03 -0.04 1.64 1.60 2kk1A4 LEU 22 HD13 0.00 0.00 0.01 -0.04 0.93 0.91 2kk1A4 LEU 22 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 2kk1A4 ARG 23 H 0.00 -0.02 -0.70 -0.55 8.46 7.19 2kk1A4 ARG 23 HA 0.00 0.10 0.44 -0.75 4.34 4.13 2kk1A4 ARG 23 HB2 0.01 -0.03 0.01 -0.04 1.90 1.85 2kk1A4 ARG 23 HB3 0.01 -0.04 0.10 -0.04 1.80 1.82 2kk1A4 ARG 23 HG2 0.01 0.05 0.02 -0.04 1.67 1.71 2kk1A4 ARG 23 HG3 0.00 -0.05 -0.03 -0.04 1.67 1.56 2kk1A4 ARG 23 HD2 0.01 -0.02 0.06 -0.04 3.22 3.23 2kk1A4 ARG 23 HD3 0.01 0.05 0.10 -0.04 3.22 3.34 2kk1A4 LYS 24 H 0.00 0.48 -0.38 -0.55 8.42 7.97 2kk1A4 LYS 24 HA 0.00 0.15 0.61 -0.75 4.32 4.32 2kk1A4 LYS 24 HB2 0.00 -0.07 0.14 -0.04 1.87 1.90 2kk1A4 LYS 24 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.71 2kk1A4 LYS 24 HG2 0.00 0.13 -0.09 -0.04 1.46 1.45 2kk1A4 LYS 24 HG3 0.00 -0.06 0.02 -0.04 1.46 1.38 2kk1A4 LYS 24 HD2 0.00 -0.08 0.01 -0.04 1.69 1.59 2kk1A4 LYS 24 HD3 0.00 0.10 -0.05 -0.04 1.68 1.69 2kk1A4 LYS 24 HE2 0.00 -0.08 0.02 -0.04 2.99 2.89 2kk1A4 LYS 24 HE3 0.00 -0.07 0.02 -0.04 2.99 2.90 2kk1A4 THR 25 H 0.00 0.15 0.10 -0.55 8.28 7.98 2kk1A4 THR 25 HA 0.00 0.20 0.72 -0.75 4.39 4.55 2kk1A4 THR 25 HB 0.00 0.05 -0.09 -0.04 4.32 4.24 2kk1A4 THR 25 HG23 -0.00 0.04 -0.07 -0.04 1.22 1.14 2kk1A4 LYS 26 H -0.00 0.12 0.10 -0.55 8.42 8.08 2kk1A4 LYS 26 HA -0.00 -0.00 0.39 -0.75 4.32 3.95 2kk1A4 LYS 26 HB2 -0.00 0.05 -0.01 -0.04 1.87 1.87 2kk1A4 LYS 26 HB3 -0.01 -0.09 -0.03 -0.04 1.79 1.63 2kk1A4 LYS 26 HG2 -0.01 0.00 0.01 -0.04 1.46 1.43 2kk1A4 LYS 26 HG3 -0.00 0.03 0.08 -0.04 1.46 1.52 2kk1A4 LYS 26 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.54 2kk1A4 LYS 26 HD3 -0.01 0.07 -0.01 -0.04 1.68 1.69 2kk1A4 LYS 26 HE2 -0.01 -0.05 -0.07 -0.04 2.99 2.82 2kk1A4 LYS 26 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 2kk1A4 GLN 27 H -0.01 0.02 0.14 -0.55 8.47 8.08 2kk1A4 GLN 27 HA -0.00 0.22 0.68 -0.75 4.36 4.51 2kk1A4 GLN 27 HB2 -0.00 0.02 0.03 -0.04 2.15 2.15 2kk1A4 GLN 27 HB3 -0.00 0.10 0.07 -0.04 2.02 2.15 2kk1A4 GLN 27 HG2 -0.01 -0.03 0.12 -0.04 2.40 2.44 2kk1A4 GLN 27 HG3 -0.00 -0.08 0.12 -0.04 2.39 2.38 2kk1A4 GLN 27 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 2kk1A4 GLN 27 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 2kk1A4 ALA 28 H -0.01 0.10 0.11 -0.55 8.40 8.06 2kk1A4 ALA 28 HA -0.00 0.16 0.49 -0.75 4.34 4.24 2kk1A4 ALA 28 HB3 -0.00 0.07 -0.02 -0.04 1.41 1.41 2kk1A4 ALA 29 H -0.01 0.27 0.12 -0.55 8.40 8.24 2kk1A4 ALA 29 HA -0.01 0.05 0.32 -0.75 4.34 3.95 2kk1A4 ALA 29 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 2kk1A4 GLU 30 H -0.01 -0.01 -0.56 -0.55 8.60 7.47 2kk1A4 GLU 30 HA -0.01 0.10 0.40 -0.75 4.29 4.03 2kk1A4 GLU 30 HB2 -0.00 -0.04 -0.01 -0.04 2.09 1.99 2kk1A4 GLU 30 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.97 2kk1A4 GLU 30 HG2 -0.00 -0.09 -0.00 -0.04 2.34 2.20 2kk1A4 GLU 30 HG3 -0.00 0.03 -0.01 -0.04 2.34 2.32 2kk1A4 LYS 31 H -0.01 0.46 -0.10 -0.55 8.42 8.22 2kk1A4 LYS 31 HA -0.01 0.25 0.75 -0.75 4.32 4.56 2kk1A4 LYS 31 HB2 -0.01 -0.01 -0.12 -0.04 1.87 1.69 2kk1A4 LYS 31 HB3 -0.01 -0.05 0.02 -0.04 1.79 1.72 2kk1A4 LYS 31 HG2 -0.00 -0.00 0.02 -0.04 1.46 1.43 2kk1A4 LYS 31 HG3 -0.01 -0.05 0.15 -0.04 1.46 1.51 2kk1A4 LYS 31 HD2 -0.01 0.07 0.07 -0.04 1.69 1.78 2kk1A4 LYS 31 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 2kk1A4 LYS 31 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 2kk1A4 LYS 31 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 2kk1A4 ILE 32 H -0.01 0.23 -0.10 -0.55 8.25 7.81 2kk1A4 ILE 32 HA -0.02 0.03 0.53 -0.75 4.18 3.97 2kk1A4 ILE 32 HB -0.01 0.10 0.13 -0.04 1.89 2.07 2kk1A4 ILE 32 HG12 -0.01 -0.09 -0.03 -0.04 1.49 1.32 2kk1A4 ILE 32 HG13 -0.01 0.29 -0.26 -0.04 1.21 1.19 2kk1A4 ILE 32 HG23 -0.02 -0.06 -0.08 -0.04 0.93 0.73 2kk1A4 ILE 32 HD13 -0.01 0.02 -0.18 -0.04 0.88 0.68 2kk1A4 SER 33 H -0.03 0.30 0.28 -0.55 8.46 8.46 2kk1A4 SER 33 HA -0.05 0.11 0.39 -0.75 4.49 4.19 2kk1A4 SER 33 HB2 -0.06 -0.02 0.09 -0.04 3.95 3.92 2kk1A4 SER 33 HB3 -0.10 0.02 0.03 -0.04 3.93 3.84 2kk1A4 ALA 34 H -0.04 0.07 -0.21 -0.55 8.40 7.67 2kk1A4 ALA 34 HA -0.05 0.08 0.35 -0.75 4.34 3.97 2kk1A4 ALA 34 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 2kk1A4 ASP 35 H -0.03 0.20 -0.51 -0.55 8.40 7.51 2kk1A4 ASP 35 HA -0.01 0.12 0.48 -0.75 4.63 4.46 2kk1A4 ASP 35 HB2 -0.01 -0.16 0.07 -0.04 2.71 2.57 2kk1A4 ASP 35 HB3 -0.02 0.20 0.07 -0.04 2.70 2.91 2kk1A4 LYS 36 H -0.03 0.20 -0.24 -0.55 8.42 7.78 2kk1A4 LYS 36 HA -0.01 0.05 0.49 -0.75 4.32 4.10 2kk1A4 LYS 36 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.83 2kk1A4 LYS 36 HB3 -0.07 0.13 0.14 -0.04 1.79 1.95 2kk1A4 LYS 36 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 2kk1A4 LYS 36 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 2kk1A4 LYS 36 HD2 -0.08 -0.01 -0.11 -0.04 1.69 1.45 2kk1A4 LYS 36 HD3 -0.05 0.01 -0.64 -0.04 1.68 0.96 2kk1A4 LYS 36 HE2 0.02 -0.04 -0.06 -0.04 2.99 2.86 2kk1A4 LYS 36 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 2kk1A4 ILE 37 H -0.06 0.31 -0.21 -0.55 8.25 7.73 2kk1A4 ILE 37 HA -0.08 -0.12 0.29 -0.75 4.18 3.52 2kk1A4 ILE 37 HB 0.03 0.17 0.07 -0.04 1.89 2.13 2kk1A4 ILE 37 HG12 -0.15 0.20 0.02 -0.04 1.49 1.52 2kk1A4 ILE 37 HG13 -0.17 -0.03 -0.01 -0.04 1.21 0.96 2kk1A4 ILE 37 HG23 0.05 0.03 -0.10 -0.04 0.93 0.87 2kk1A4 ILE 37 HD13 -0.72 -0.04 -0.08 -0.04 0.88 0.00 2kk1A4 SER 38 H -0.00 0.01 0.21 -0.55 8.46 8.14 2kk1A4 SER 38 HA 0.13 0.30 0.89 -0.75 4.49 5.05 2kk1A4 SER 38 HB2 0.01 -0.17 0.09 -0.04 3.95 3.84 2kk1A4 SER 38 HB3 0.03 -0.10 0.14 -0.04 3.93 3.96 2kk1A4 LYS 39 H 0.06 0.25 0.15 -0.55 8.42 8.33 2kk1A4 LYS 39 HA -0.44 0.12 0.36 -0.75 4.32 3.61 2kk1A4 LYS 39 HB2 0.10 0.08 0.18 -0.04 1.87 2.19 2kk1A4 LYS 39 HB3 0.01 -0.13 0.18 -0.04 1.79 1.80 2kk1A4 LYS 39 HG2 -0.02 -0.08 -0.14 -0.04 1.46 1.18 2kk1A4 LYS 39 HG3 0.05 0.20 0.09 -0.04 1.46 1.76 2kk1A4 LYS 39 HD2 0.05 -0.03 0.04 -0.04 1.69 1.72 2kk1A4 LYS 39 HD3 0.02 -0.10 0.00 -0.04 1.68 1.56 2kk1A4 LYS 39 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 2kk1A4 LYS 39 HE3 0.02 -0.07 0.04 -0.04 2.99 2.94 2kk1A4 GLU 40 H -0.03 0.14 -0.05 -0.55 8.60 8.12 2kk1A4 GLU 40 HA -0.03 0.10 0.42 -0.75 4.29 4.03 2kk1A4 GLU 40 HB2 -0.01 0.04 0.02 -0.04 2.09 2.10 2kk1A4 GLU 40 HB3 -0.01 0.06 0.10 -0.04 1.99 2.11 2kk1A4 GLU 40 HG2 -0.00 -0.08 0.06 -0.04 2.34 2.27 2kk1A4 GLU 40 HG3 0.00 0.04 -0.06 -0.04 2.34 2.28 2kk1A4 ALA 41 H -0.02 0.06 -0.30 -0.55 8.40 7.59 2kk1A4 ALA 41 HA 0.04 0.05 0.30 -0.75 4.34 3.97 2kk1A4 ALA 41 HB3 0.07 -0.01 0.10 -0.04 1.41 1.52 2kk1A4 LEU 42 H -0.08 0.51 -0.34 -0.55 8.37 7.92 2kk1A4 LEU 42 HA 0.03 0.04 0.56 -0.75 4.35 4.23 2kk1A4 LEU 42 HB2 -0.19 0.04 -0.01 -0.04 1.64 1.44 2kk1A4 LEU 42 HB3 -0.21 0.16 0.11 -0.04 1.64 1.66 2kk1A4 LEU 42 HG 0.05 -0.08 -0.03 -0.04 1.64 1.54 2kk1A4 LEU 42 HD13 0.07 0.01 -0.13 -0.04 0.93 0.84 2kk1A4 LEU 42 HD23 0.03 -0.01 -0.26 -0.04 0.89 0.60 2kk1A4 LEU 43 H -0.07 0.48 0.00 -0.55 8.37 8.23 2kk1A4 LEU 43 HA -0.03 0.00 0.37 -0.75 4.35 3.94 2kk1A4 LEU 43 HB2 -0.03 0.08 0.20 -0.04 1.64 1.85 2kk1A4 LEU 43 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.57 2kk1A4 LEU 43 HG -0.05 0.28 0.09 -0.04 1.64 1.92 2kk1A4 LEU 43 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2kk1A4 LEU 43 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2kk1A4 GLU 44 H -0.03 0.57 -0.10 -0.55 8.60 8.49 2kk1A4 GLU 44 HA -0.03 0.02 0.33 -0.75 4.29 3.86 2kk1A4 GLU 44 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.05 2kk1A4 GLU 44 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01 2kk1A4 GLU 44 HG2 -0.01 0.09 0.04 -0.04 2.34 2.43 2kk1A4 GLU 44 HG3 -0.02 0.05 -0.14 -0.04 2.34 2.18 2kk1A4 CYS 45 H -0.09 0.27 -0.55 -0.55 8.50 7.58 2kk1A4 CYS 45 HA -0.12 0.09 0.62 -0.75 4.58 4.41 2kk1A4 CYS 45 HB2 -0.35 0.12 0.16 -0.04 2.97 2.86 2kk1A4 CYS 45 HB3 -0.40 -0.06 0.04 -0.04 2.97 2.50 2kk1A4 ALA 46 H -0.09 0.55 0.02 -0.55 8.40 8.33 2kk1A4 ALA 46 HA -0.07 0.04 0.52 -0.75 4.34 4.08 2kk1A4 ALA 46 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 2kk1A4 ASP 47 H -0.04 0.69 -0.02 -0.55 8.40 8.49 2kk1A4 ASP 47 HA -0.02 -0.02 0.36 -0.75 4.63 4.20 2kk1A4 ASP 47 HB2 -0.02 0.05 0.08 -0.04 2.71 2.78 2kk1A4 ASP 47 HB3 -0.03 0.11 0.01 -0.04 2.70 2.75 2kk1A4 LEU 48 H -0.05 0.25 -0.72 -0.55 8.37 7.31 2kk1A4 LEU 48 HA -0.03 0.03 0.40 -0.75 4.35 4.00 2kk1A4 LEU 48 HB2 -0.06 0.29 0.07 -0.04 1.64 1.90 2kk1A4 LEU 48 HB3 -0.03 -0.05 0.00 -0.04 1.64 1.51 2kk1A4 LEU 48 HG -0.05 0.23 0.12 -0.04 1.64 1.89 2kk1A4 LEU 48 HD13 -0.05 -0.01 0.06 -0.04 0.93 0.88 2kk1A4 LEU 48 HD23 -0.02 -0.03 -0.00 -0.04 0.89 0.79 2kk1A4 LEU 49 H -0.04 0.44 -0.28 -0.55 8.37 7.95 2kk1A4 LEU 49 HA -0.02 0.07 0.45 -0.75 4.35 4.09 2kk1A4 LEU 49 HB2 -0.03 0.17 0.20 -0.04 1.64 1.93 2kk1A4 LEU 49 HB3 -0.03 -0.05 -0.03 -0.04 1.64 1.49 2kk1A4 LEU 49 HG -0.03 -0.02 -0.02 -0.04 1.64 1.54 2kk1A4 LEU 49 HD13 -0.06 -0.00 -0.02 -0.04 0.93 0.81 2kk1A4 LEU 49 HD23 -0.04 -0.02 0.06 -0.04 0.89 0.86 2kk1A4 SER 50 H -0.02 0.32 -0.05 -0.55 8.46 8.16 2kk1A4 SER 50 HA -0.02 0.02 0.36 -0.75 4.49 4.10 2kk1A4 SER 50 HB2 -0.01 0.01 -0.01 -0.04 3.95 3.90 2kk1A4 SER 50 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.91 2kk1A4 SER 51 H -0.02 0.58 -0.13 -0.55 8.46 8.35 2kk1A4 SER 51 HA -0.01 0.03 0.40 -0.75 4.49 4.15 2kk1A4 SER 51 HB2 -0.01 -0.03 -0.03 -0.04 3.95 3.84 2kk1A4 SER 51 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94 2kk1A4 ALA 52 H -0.02 0.40 -0.31 -0.55 8.40 7.93 2kk1A4 ALA 52 HA -0.01 0.02 0.34 -0.75 4.34 3.93 2kk1A4 ALA 52 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 2kk1A4 LEU 53 H -0.01 0.41 -0.37 -0.55 8.37 7.85 2kk1A4 LEU 53 HA -0.01 0.00 0.49 -0.75 4.35 4.07 2kk1A4 LEU 53 HB2 -0.01 0.14 0.12 -0.04 1.64 1.85 2kk1A4 LEU 53 HB3 -0.01 -0.10 0.02 -0.04 1.64 1.51 2kk1A4 LEU 53 HG -0.01 0.23 0.03 -0.04 1.64 1.84 2kk1A4 LEU 53 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.74 2kk1A4 LEU 53 HD23 -0.01 -0.04 0.00 -0.04 0.89 0.80 2kk1A4 THR 54 H -0.01 0.36 -0.32 -0.55 8.28 7.76 2kk1A4 THR 54 HA -0.01 0.02 0.50 -0.75 4.39 4.14 2kk1A4 THR 54 HB -0.01 -0.08 0.15 -0.04 4.32 4.34 2kk1A4 THR 54 HG23 -0.01 0.05 0.02 -0.04 1.22 1.24 2kk1A4 GLU 55 H -0.01 0.32 -0.66 -0.55 8.60 7.71 2kk1A4 GLU 55 HA -0.01 0.09 0.61 -0.75 4.29 4.24 2kk1A4 GLU 55 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.06 2kk1A4 GLU 55 HB3 -0.01 0.01 -0.14 -0.04 1.99 1.82 2kk1A4 GLU 55 HG2 -0.01 0.20 -0.05 -0.04 2.34 2.44 2kk1A4 GLU 55 HG3 -0.01 0.01 -0.18 -0.04 2.34 2.13 2kk1A4 PRO 56 HA -0.01 -0.04 0.31 -0.51 4.44 4.20 2kk1A4 PRO 56 HB2 -0.01 0.02 0.00 -0.04 2.28 2.26 2kk1A4 PRO 56 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2kk1A4 PRO 56 HG2 -0.01 0.02 0.14 -0.04 2.03 2.14 2kk1A4 PRO 56 HG3 -0.01 0.02 0.10 -0.04 2.03 2.10 2kk1A4 PRO 56 HD2 -0.01 0.09 0.19 -0.04 3.68 3.91 2kk1A4 PRO 56 HD3 -0.01 0.13 0.17 -0.04 3.65 3.90 2kk1A4 VAL 57 H -0.01 0.18 0.21 -0.55 8.24 8.07 2kk1A4 VAL 57 HA -0.01 0.13 0.58 -0.75 4.13 4.08 2kk1A4 VAL 57 HB -0.01 -0.07 0.08 -0.04 2.12 2.08 2kk1A4 VAL 57 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.75 2kk1A4 VAL 57 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.84 2kk1A4 PRO 58 HA -0.01 0.07 0.80 -0.51 4.44 4.79 2kk1A4 PRO 58 HB2 -0.01 -0.31 0.11 -0.04 2.28 2.03 2kk1A4 PRO 58 HB3 -0.01 0.13 0.09 -0.04 2.02 2.20 2kk1A4 PRO 58 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 2kk1A4 PRO 58 HG3 -0.01 0.11 0.07 -0.04 2.03 2.17 2kk1A4 PRO 58 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 2kk1A4 PRO 58 HD3 -0.01 0.22 0.20 -0.04 3.65 4.02 2kk1A4 ASN 59 H -0.01 0.52 0.31 -0.55 8.53 8.80 2kk1A4 ASN 59 HA -0.01 0.07 0.36 -0.75 4.76 4.43 2kk1A4 ASN 59 HB2 -0.01 0.01 0.05 -0.04 2.88 2.89 2kk1A4 ASN 59 HB3 -0.01 0.01 0.01 -0.04 2.79 2.76 2kk1A4 ASN 59 HD21 -0.01 0.02 0.03 -0.04 7.03 7.03 2kk1A4 ASN 59 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 2kk1A4 SER 60 H -0.01 0.20 -0.25 -0.55 8.46 7.85 2kk1A4 SER 60 HA -0.01 0.10 0.43 -0.75 4.49 4.25 2kk1A4 SER 60 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 2kk1A4 SER 60 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 2kk1A4 GLN 61 H -0.01 0.11 -0.17 -0.55 8.47 7.86 2kk1A4 GLN 61 HA -0.01 0.04 0.45 -0.75 4.36 4.09 2kk1A4 GLN 61 HB2 -0.01 -0.03 0.13 -0.04 2.15 2.20 2kk1A4 GLN 61 HB3 -0.01 0.19 0.14 -0.04 2.02 2.29 2kk1A4 GLN 61 HG2 -0.01 0.02 -0.20 -0.04 2.40 2.17 2kk1A4 GLN 61 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.35 2kk1A4 GLN 61 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.88 2kk1A4 GLN 61 HE22 -0.01 0.04 0.00 -0.04 7.69 7.68 2kk1A4 LEU 62 H -0.01 0.48 -0.24 -0.55 8.37 8.06 2kk1A4 LEU 62 HA -0.01 0.07 0.36 -0.75 4.35 4.02 2kk1A4 LEU 62 HB2 -0.01 0.14 0.13 -0.04 1.64 1.86 2kk1A4 LEU 62 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.51 2kk1A4 LEU 62 HG -0.01 0.10 -0.14 -0.04 1.64 1.54 2kk1A4 LEU 62 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2kk1A4 LEU 62 HD23 -0.01 0.03 -0.14 -0.04 0.89 0.73 2kk1A4 VAL 63 H -0.00 0.49 -0.10 -0.55 8.24 8.07 2kk1A4 VAL 63 HA 0.01 0.01 0.40 -0.75 4.13 3.80 2kk1A4 VAL 63 HB -0.01 0.08 0.15 -0.04 2.12 2.30 2kk1A4 VAL 63 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.88 2kk1A4 VAL 63 HG23 -0.00 0.05 0.09 -0.04 0.95 1.04 2kk1A4 ASP 64 H -0.00 0.52 -0.19 -0.55 8.40 8.18 2kk1A4 ASP 64 HA -0.00 0.01 0.44 -0.75 4.63 4.32 2kk1A4 ASP 64 HB2 -0.02 0.05 0.13 -0.04 2.71 2.82 2kk1A4 ASP 64 HB3 -0.00 0.07 0.16 -0.04 2.70 2.88 2kk1A4 THR 65 H 0.01 0.64 -0.13 -0.55 8.28 8.24 2kk1A4 THR 65 HA 0.01 0.02 0.49 -0.75 4.39 4.15 2kk1A4 THR 65 HB -0.01 0.09 0.13 -0.04 4.32 4.49 2kk1A4 THR 65 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.01 2kk1A4 GLY 66 H 0.01 0.63 -0.09 -0.55 8.43 8.44 2kk1A4 GLY 66 HA2 -0.03 0.04 0.48 -0.51 4.01 3.99 2kk1A4 GLY 66 HA3 -0.00 0.05 0.31 -0.51 4.01 3.85 2kk1A4 HIS 67 H 0.11 0.43 -0.38 -0.55 8.41 8.03 2kk1A4 HIS 67 HA -0.01 -0.02 0.33 -0.75 4.63 4.18 2kk1A4 HIS 67 HB2 -0.00 0.13 0.15 -0.04 3.26 3.49 2kk1A4 HIS 67 HB3 -0.00 0.20 0.15 -0.04 3.20 3.51 2kk1A4 HIS 67 HD2 0.00 -0.01 0.02 -0.04 6.97 6.94 2kk1A4 HIS 67 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.66 2kk1A4 GLN 68 H 0.02 0.37 -0.32 -0.55 8.47 8.00 2kk1A4 GLN 68 HA -0.08 0.02 0.37 -0.75 4.36 3.91 2kk1A4 GLN 68 HB2 0.05 -0.07 0.08 -0.04 2.15 2.17 2kk1A4 GLN 68 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 2kk1A4 GLN 68 HG2 -0.06 0.39 0.10 -0.04 2.40 2.79 2kk1A4 GLN 68 HG3 -0.22 -0.07 -0.14 -0.04 2.39 1.92 2kk1A4 GLN 68 HE21 -0.08 0.31 0.14 -0.04 6.97 7.30 2kk1A4 GLN 68 HE22 -0.07 -0.07 0.06 -0.04 7.69 7.56 2kk1A4 LEU 69 H -0.08 0.47 -0.40 -0.55 8.37 7.81 2kk1A4 LEU 69 HA -0.08 -0.02 0.40 -0.75 4.35 3.90 2kk1A4 LEU 69 HB2 -0.06 0.36 0.16 -0.04 1.64 2.05 2kk1A4 LEU 69 HB3 -0.05 -0.07 0.00 -0.04 1.64 1.48 2kk1A4 LEU 69 HG -0.08 -0.01 0.04 -0.04 1.64 1.54 2kk1A4 LEU 69 HD13 -0.12 -0.03 -0.04 -0.04 0.93 0.70 2kk1A4 LEU 69 HD23 -0.14 0.03 -0.04 -0.04 0.89 0.70 2kk1A4 LEU 70 H -0.08 0.46 -0.28 -0.55 8.37 7.92 2kk1A4 LEU 70 HA -0.02 0.02 0.46 -0.75 4.35 4.06 2kk1A4 LEU 70 HB2 -0.16 0.28 0.15 -0.04 1.64 1.88 2kk1A4 LEU 70 HB3 -0.06 -0.02 -0.00 -0.04 1.64 1.52 2kk1A4 LEU 70 HG -0.02 0.00 0.03 -0.04 1.64 1.61 2kk1A4 LEU 70 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.86 2kk1A4 LEU 70 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 2kk1A4 ASP 71 H -0.01 0.32 -0.30 -0.55 8.40 7.86 2kk1A4 ASP 71 HA 0.02 0.08 0.52 -0.75 4.63 4.49 2kk1A4 ASP 71 HB2 -0.01 0.00 0.11 -0.04 2.71 2.77 2kk1A4 ASP 71 HB3 0.16 0.10 0.18 -0.04 2.70 3.10 2kk1A4 TYR 72 H 0.41 0.48 0.05 -0.55 8.29 8.68 2kk1A4 TYR 72 HA 0.04 0.02 0.36 -0.75 4.56 4.22 2kk1A4 TYR 72 HB2 0.01 0.04 0.16 -0.04 3.06 3.23 2kk1A4 TYR 72 HB3 0.02 -0.01 -0.04 -0.04 2.98 2.90 2kk1A4 TYR 72 HD2 -0.02 0.06 -0.03 -0.04 7.15 7.12 2kk1A4 TYR 72 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 2kk1A4 CYS 73 H 0.20 0.67 -0.08 -0.55 8.50 8.74 2kk1A4 CYS 73 HA 0.54 -0.00 0.33 -0.75 4.58 4.70 2kk1A4 CYS 73 HB2 0.07 0.07 0.12 -0.04 2.97 3.18 2kk1A4 CYS 73 HB3 0.08 -0.03 -0.02 -0.04 2.97 2.96 2kk1A4 SER 74 H 0.12 0.36 -0.34 -0.55 8.46 8.06 2kk1A4 SER 74 HA 0.11 -0.00 0.34 -0.75 4.49 4.18 2kk1A4 SER 74 HB2 0.04 0.15 0.20 -0.04 3.95 4.29 2kk1A4 SER 74 HB3 0.04 0.05 0.14 -0.04 3.93 4.12 2kk1A4 GLY 75 H 0.09 0.40 -0.29 -0.55 8.43 8.09 2kk1A4 GLY 75 HA2 0.02 0.04 0.57 -0.51 4.01 4.13 2kk1A4 GLY 75 HA3 0.03 -0.02 0.32 -0.51 4.01 3.83 2kk1A4 TYR 76 H 0.19 0.55 -0.01 -0.55 8.29 8.47 2kk1A4 TYR 76 HA -0.05 0.14 0.36 -0.75 4.56 4.25 2kk1A4 TYR 76 HB2 0.01 -0.01 -0.03 -0.04 3.06 2.99 2kk1A4 TYR 76 HB3 -0.01 0.01 0.03 -0.04 2.98 2.98 2kk1A4 TYR 76 HD2 -0.29 0.13 -0.19 -0.04 7.15 6.76 2kk1A4 TYR 76 HE2 -0.15 -0.05 -0.06 -0.04 6.85 6.55 2kk1A4 VAL 77 H 0.08 0.53 -0.18 -0.55 8.24 8.12 2kk1A4 VAL 77 HA -0.45 -0.02 0.23 -0.75 4.13 3.13 2kk1A4 VAL 77 HB 0.32 0.07 0.07 -0.04 2.12 2.54 2kk1A4 VAL 77 HG13 0.07 0.04 -0.06 -0.04 0.97 0.97 2kk1A4 VAL 77 HG23 0.09 -0.03 -0.01 -0.04 0.95 0.96 2kk1A4 ASP 78 H -0.08 0.25 -0.48 -0.55 8.40 7.54 2kk1A4 ASP 78 HA -0.07 0.03 0.36 -0.75 4.63 4.21 2kk1A4 ASP 78 HB2 -0.03 -0.02 0.08 -0.04 2.71 2.70 2kk1A4 ASP 78 HB3 -0.06 0.14 0.05 -0.04 2.70 2.79 2kk1A4 CYS 79 H -0.27 0.44 -0.26 -0.55 8.50 7.85 2kk1A4 CYS 79 HA -0.14 0.02 0.36 -0.75 4.58 4.07 2kk1A4 CYS 79 HB2 -0.52 0.12 0.09 -0.04 2.97 2.61 2kk1A4 CYS 79 HB3 -0.18 -0.09 0.12 -0.04 2.97 2.78 2kk1A4 ILE 80 H -0.32 0.32 -0.54 -0.55 8.25 7.16 2kk1A4 ILE 80 HA -0.22 0.05 0.47 -0.75 4.18 3.72 2kk1A4 ILE 80 HB -0.18 0.13 0.09 -0.04 1.89 1.89 2kk1A4 ILE 80 HG12 -0.43 -0.02 -0.08 -0.04 1.49 0.92 2kk1A4 ILE 80 HG13 -0.67 0.13 -0.06 -0.04 1.21 0.58 2kk1A4 ILE 80 HG23 -0.08 -0.06 -0.20 -0.04 0.93 0.56 2kk1A4 ILE 80 HD13 -0.48 -0.03 -0.11 -0.04 0.88 0.22 2kk1A4 PRO 81 HA -0.04 0.14 0.44 -0.51 4.44 4.46 2kk1A4 PRO 81 HB2 -0.02 -0.04 0.03 -0.04 2.28 2.20 2kk1A4 PRO 81 HB3 -0.04 0.07 0.12 -0.04 2.02 2.14 2kk1A4 PRO 81 HG2 -0.03 -0.12 0.17 -0.04 2.03 2.01 2kk1A4 PRO 81 HG3 -0.03 0.07 0.13 -0.04 2.03 2.17 2kk1A4 PRO 81 HD2 -0.08 0.02 0.27 -0.04 3.68 3.85 2kk1A4 PRO 81 HD3 -0.09 0.42 0.36 -0.04 3.65 4.30 2kk1A4 GLN 82 H -0.03 0.18 -0.00 -0.55 8.47 8.07 2kk1A4 GLN 82 HA -0.00 0.07 0.54 -0.75 4.36 4.21 2kk1A4 GLN 82 HB2 0.00 0.04 0.21 -0.04 2.15 2.35 2kk1A4 GLN 82 HB3 0.01 -0.12 0.12 -0.04 2.02 1.99 2kk1A4 GLN 82 HG2 0.00 0.03 0.07 -0.04 2.40 2.45 2kk1A4 GLN 82 HG3 -0.01 0.03 0.10 -0.04 2.39 2.47 2kk1A4 GLN 82 HE21 0.00 0.03 0.08 -0.04 6.97 7.04 2kk1A4 GLN 82 HE22 0.01 0.02 0.06 -0.04 7.69 7.75 2kk1A4 THR 83 H 0.00 0.31 0.31 -0.55 8.28 8.35 2kk1A4 THR 83 HA 0.03 0.16 0.29 -0.75 4.39 4.12 2kk1A4 THR 83 HB 0.01 -0.05 0.10 -0.04 4.32 4.33 2kk1A4 THR 83 HG23 0.04 0.01 -0.01 -0.04 1.22 1.22 2kk1A4 ARG 84 H 0.02 0.09 -0.22 -0.55 8.46 7.80 2kk1A4 ARG 84 HA 0.06 0.10 0.49 -0.75 4.34 4.23 2kk1A4 ARG 84 HB2 0.03 -0.04 0.07 -0.04 1.90 1.91 2kk1A4 ARG 84 HB3 0.04 0.06 0.00 -0.04 1.80 1.86 2kk1A4 ARG 84 HG2 0.00 -0.05 0.06 -0.04 1.67 1.64 2kk1A4 ARG 84 HG3 0.00 0.05 0.03 -0.04 1.67 1.72 2kk1A4 ARG 84 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 2kk1A4 ARG 84 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2kk1A4 ASN 85 H 0.05 0.10 -0.16 -0.55 8.53 7.97 2kk1A4 ASN 85 HA 0.09 0.05 0.49 -0.75 4.76 4.64 2kk1A4 ASN 85 HB2 0.02 0.14 0.13 -0.04 2.88 3.13 2kk1A4 ASN 85 HB3 0.06 0.07 0.04 -0.04 2.79 2.92 2kk1A4 ASN 85 HD21 0.03 0.09 0.09 -0.04 7.03 7.20 2kk1A4 ASN 85 HD22 0.03 -0.01 0.06 -0.04 7.74 7.79 2kk1A4 LYS 86 H 0.06 0.55 -0.17 -0.55 8.42 8.31 2kk1A4 LYS 86 HA 0.04 0.04 0.32 -0.75 4.32 3.96 2kk1A4 LYS 86 HB2 -0.02 0.09 -0.08 -0.04 1.87 1.82 2kk1A4 LYS 86 HB3 0.06 -0.03 0.10 -0.04 1.79 1.88 2kk1A4 LYS 86 HG2 0.06 -0.09 -0.16 -0.04 1.46 1.24 2kk1A4 LYS 86 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.44 2kk1A4 LYS 86 HD2 -0.01 -0.10 -0.03 -0.04 1.69 1.50 2kk1A4 LYS 86 HD3 -0.07 0.26 0.07 -0.04 1.68 1.90 2kk1A4 LYS 86 HE2 0.00 -0.12 -0.15 -0.04 2.99 2.68 2kk1A4 LYS 86 HE3 0.03 -0.13 -0.01 -0.04 2.99 2.83 2kk1A4 PHE 87 H 0.22 0.61 -0.18 -0.55 8.34 8.43 2kk1A4 PHE 87 HA 0.05 0.05 0.52 -0.75 4.62 4.49 2kk1A4 PHE 87 HB2 0.02 0.09 0.14 -0.04 3.15 3.36 2kk1A4 PHE 87 HB3 0.03 0.04 0.15 -0.04 3.06 3.24 2kk1A4 PHE 87 HD2 0.02 0.02 -0.08 -0.04 7.28 7.21 2kk1A4 PHE 87 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 2kk1A4 PHE 87 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 2kk1A4 ALA 88 H 0.23 0.52 -0.06 -0.55 8.40 8.55 2kk1A4 ALA 88 HA 0.09 -0.01 0.43 -0.75 4.34 4.09 2kk1A4 ALA 88 HB3 0.12 0.03 0.11 -0.04 1.41 1.62 2kk1A4 PHE 89 H 0.22 0.64 -0.26 -0.55 8.34 8.38 2kk1A4 PHE 89 HA 0.01 -0.01 0.43 -0.75 4.62 4.30 2kk1A4 PHE 89 HB2 0.05 0.09 0.07 -0.04 3.15 3.31 2kk1A4 PHE 89 HB3 0.02 0.18 0.13 -0.04 3.06 3.35 2kk1A4 PHE 89 HD2 0.05 0.05 -0.08 -0.04 7.28 7.25 2kk1A4 PHE 89 HE2 0.08 0.08 -0.04 -0.04 7.38 7.47 2kk1A4 PHE 89 HZ 0.13 -0.07 -0.01 -0.04 7.32 7.33 2kk1A4 ARG 90 H 0.10 0.49 -0.19 -0.55 8.46 8.30 2kk1A4 ARG 90 HA -0.05 0.01 0.43 -0.75 4.34 3.98 2kk1A4 ARG 90 HB2 -0.26 0.15 0.25 -0.04 1.90 2.00 2kk1A4 ARG 90 HB3 -0.16 -0.07 0.02 -0.04 1.80 1.55 2kk1A4 ARG 90 HG2 0.08 0.31 0.13 -0.04 1.67 2.15 2kk1A4 ARG 90 HG3 -0.02 -0.05 0.03 -0.04 1.67 1.59 2kk1A4 ARG 90 HD2 0.14 -0.04 -0.02 -0.04 3.22 3.27 2kk1A4 ARG 90 HD3 0.08 0.02 -0.01 -0.04 3.22 3.27 2kk1A4 GLU 91 H -0.24 0.64 -0.04 -0.55 8.60 8.42 2kk1A4 GLU 91 HA -0.16 0.01 0.38 -0.75 4.29 3.77 2kk1A4 GLU 91 HB2 -0.09 -0.04 0.05 -0.04 2.09 1.97 2kk1A4 GLU 91 HB3 -0.29 0.03 0.09 -0.04 1.99 1.78 2kk1A4 GLU 91 HG2 -0.07 0.05 0.16 -0.04 2.34 2.44 2kk1A4 GLU 91 HG3 -0.05 0.08 -0.10 -0.04 2.34 2.23 2kk1A4 ALA 92 H -0.11 0.56 -0.28 -0.55 8.40 8.02 2kk1A4 ALA 92 HA -0.08 0.01 0.51 -0.75 4.34 4.03 2kk1A4 ALA 92 HB3 -0.12 0.04 0.10 -0.04 1.41 1.39 2kk1A4 VAL 93 H -0.26 0.64 -0.08 -0.55 8.24 7.99 2kk1A4 VAL 93 HA -0.18 -0.02 0.49 -0.75 4.13 3.67 2kk1A4 VAL 93 HB -0.19 0.16 0.16 -0.04 2.12 2.21 2kk1A4 VAL 93 HG13 -0.10 -0.03 -0.07 -0.04 0.97 0.74 2kk1A4 VAL 93 HG23 -0.59 0.07 0.04 -0.04 0.95 0.43 2kk1A4 SER 94 H -0.12 0.63 -0.13 -0.55 8.46 8.30 2kk1A4 SER 94 HA -0.06 -0.00 0.45 -0.75 4.49 4.13 2kk1A4 SER 94 HB2 -0.08 0.14 0.12 -0.04 3.95 4.09 2kk1A4 SER 94 HB3 -0.05 -0.05 0.05 -0.04 3.93 3.83 2kk1A4 LYS 95 H -0.07 0.38 -0.46 -0.55 8.42 7.72 2kk1A4 LYS 95 HA -0.03 0.04 0.64 -0.75 4.32 4.22 2kk1A4 LYS 95 HB2 -0.05 0.23 0.19 -0.04 1.87 2.20 2kk1A4 LYS 95 HB3 -0.03 -0.08 0.06 -0.04 1.79 1.69 2kk1A4 LYS 95 HG2 -0.03 -0.08 0.02 -0.04 1.46 1.34 2kk1A4 LYS 95 HG3 -0.05 0.28 0.10 -0.04 1.46 1.75 2kk1A4 LYS 95 HD2 -0.04 0.00 0.00 -0.04 1.69 1.62 2kk1A4 LYS 95 HD3 -0.02 -0.06 0.00 -0.04 1.68 1.56 2kk1A4 LYS 95 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.85 2kk1A4 LYS 95 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2kk1A4 LEU 96 H -0.07 0.42 -0.10 -0.55 8.37 8.08 2kk1A4 LEU 96 HA -0.04 0.01 0.45 -0.75 4.35 4.01 2kk1A4 LEU 96 HB2 -0.08 0.06 0.11 -0.04 1.64 1.68 2kk1A4 LEU 96 HB3 -0.08 0.13 0.23 -0.04 1.64 1.89 2kk1A4 LEU 96 HG -0.04 -0.02 -0.21 -0.04 1.64 1.33 2kk1A4 LEU 96 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 2kk1A4 LEU 96 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.73 2kk1A4 GLU 97 H -0.05 0.73 0.01 -0.55 8.60 8.76 2kk1A4 GLU 97 HA -0.00 0.02 0.42 -0.75 4.29 3.98 2kk1A4 GLU 97 HB2 -0.00 -0.03 0.03 -0.04 2.09 2.05 2kk1A4 GLU 97 HB3 -0.02 0.02 0.09 -0.04 1.99 2.04 2kk1A4 GLU 97 HG2 -0.04 0.12 0.19 -0.04 2.34 2.57 2kk1A4 GLU 97 HG3 -0.02 0.05 -0.05 -0.04 2.34 2.27 2kk1A4 LEU 98 H -0.02 0.32 -0.44 -0.55 8.37 7.68 2kk1A4 LEU 98 HA -0.01 0.02 0.42 -0.75 4.35 4.03 2kk1A4 LEU 98 HB2 -0.02 0.13 0.18 -0.04 1.64 1.89 2kk1A4 LEU 98 HB3 -0.02 0.09 0.20 -0.04 1.64 1.88 2kk1A4 LEU 98 HG -0.01 -0.03 -0.20 -0.04 1.64 1.35 2kk1A4 LEU 98 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 2kk1A4 LEU 98 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 2kk1A4 SER 99 H -0.02 0.61 -0.14 -0.55 8.46 8.37 2kk1A4 SER 99 HA -0.01 0.01 0.47 -0.75 4.49 4.21 2kk1A4 SER 99 HB2 -0.01 -0.07 0.01 -0.04 3.95 3.84 2kk1A4 SER 99 HB3 -0.02 0.01 0.08 -0.04 3.93 3.96 2kk1A4 LEU 100 H -0.01 0.68 -0.09 -0.55 8.37 8.40 2kk1A4 LEU 100 HA -0.00 -0.03 0.44 -0.75 4.35 4.01 2kk1A4 LEU 100 HB2 0.01 0.09 0.15 -0.04 1.64 1.85 2kk1A4 LEU 100 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.58 2kk1A4 LEU 100 HG -0.01 0.12 0.05 -0.04 1.64 1.76 2kk1A4 LEU 100 HD13 0.01 -0.02 -0.19 -0.04 0.93 0.69 2kk1A4 LEU 100 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2kk1A4 GLN 101 H 0.00 0.59 -0.22 -0.55 8.47 8.29 2kk1A4 GLN 101 HA 0.00 0.02 0.43 -0.75 4.36 4.07 2kk1A4 GLN 101 HB2 0.00 -0.06 0.05 -0.04 2.15 2.10 2kk1A4 GLN 101 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 2kk1A4 GLN 101 HG2 -0.00 0.24 0.26 -0.04 2.40 2.86 2kk1A4 GLN 101 HG3 -0.00 -0.04 -0.09 -0.04 2.39 2.22 2kk1A4 GLN 101 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2kk1A4 GLN 101 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.60 2kk1A4 GLU 102 H -0.00 0.43 -0.17 -0.55 8.60 8.31 2kk1A4 GLU 102 HA -0.00 0.07 0.50 -0.75 4.29 4.10 2kk1A4 GLU 102 HB2 -0.00 -0.05 0.06 -0.04 2.09 2.06 2kk1A4 GLU 102 HB3 -0.00 0.05 0.11 -0.04 1.99 2.11 2kk1A4 GLU 102 HG2 -0.01 0.16 0.29 -0.04 2.34 2.75 2kk1A4 GLU 102 HG3 -0.01 -0.02 -0.06 -0.04 2.34 2.22 2kk1A4 LEU 103 H -0.00 0.54 -0.20 -0.55 8.37 8.15 2kk1A4 LEU 103 HA -0.01 0.01 0.35 -0.75 4.35 3.95 2kk1A4 LEU 103 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 2kk1A4 LEU 103 HB3 -0.00 0.08 0.17 -0.04 1.64 1.84 2kk1A4 LEU 103 HG -0.01 -0.01 -0.27 -0.04 1.64 1.31 2kk1A4 LEU 103 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 2kk1A4 LEU 103 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2kk1A4 GLN 104 H -0.01 0.55 -0.07 -0.55 8.47 8.39 2kk1A4 GLN 104 HA -0.01 -0.04 0.21 -0.75 4.36 3.77 2kk1A4 GLN 104 HB2 -0.02 -0.05 0.08 -0.04 2.15 2.12 2kk1A4 GLN 104 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 2kk1A4 GLN 104 HG2 -0.01 0.17 0.11 -0.04 2.40 2.64 2kk1A4 GLN 104 HG3 -0.01 -0.01 -0.15 -0.04 2.39 2.17 2kk1A4 GLN 104 HE21 0.00 0.33 -0.26 -0.04 6.97 7.01 2kk1A4 GLN 104 HE22 0.00 -0.07 -0.10 -0.04 7.69 7.49 2kk1A4 VAL 105 H -0.01 0.19 -0.73 -0.55 8.24 7.14 2kk1A4 VAL 105 HA -0.01 0.13 0.87 -0.75 4.13 4.37 2kk1A4 VAL 105 HB -0.00 -0.04 0.07 -0.04 2.12 2.10 2kk1A4 VAL 105 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 2kk1A4 VAL 105 HG23 -0.00 0.03 0.04 -0.04 0.95 0.97 2kk1A4 SER 106 H -0.01 0.46 0.02 -0.55 8.46 8.39 2kk1A4 SER 106 HA -0.00 0.10 0.63 -0.75 4.49 4.47 2kk1A4 SER 106 HB2 -0.00 -0.02 0.11 -0.04 3.95 3.99 2kk1A4 SER 106 HB3 -0.00 0.03 0.12 -0.04 3.93 4.04 2kk1A4 SER 107 H -0.01 0.19 -0.55 -0.55 8.46 7.55 2kk1A4 SER 107 HA -0.01 0.00 0.42 -0.75 4.49 4.15 2kk1A4 SER 107 HB2 -0.01 0.04 0.02 -0.04 3.95 3.96 2kk1A4 SER 107 HB3 -0.01 -0.18 -0.08 -0.04 3.93 3.63 2kk1A4 ALA 108 H -0.01 0.20 -0.11 -0.55 8.40 7.94 2kk1A4 ALA 108 HA -0.00 0.06 0.34 -0.75 4.34 3.98 2kk1A4 ALA 108 HB3 -0.00 0.06 -0.03 -0.04 1.41 1.39 2kk1A4 ALA 109 H -0.01 0.74 0.44 -0.55 8.40 9.03 2kk1A4 ALA 109 HA -0.01 0.08 0.32 -0.75 4.34 3.98 2kk1A4 ALA 109 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2kk1A4 ALA 110 H -0.01 0.03 -0.97 -0.55 8.40 6.91 2kk1A4 ALA 110 HA -0.01 -0.04 0.28 -0.75 4.34 3.82 2kk1A4 ALA 110 HB3 -0.01 0.08 0.05 -0.04 1.41 1.49 2kk1A4 GLY 111 H -0.01 0.80 -0.01 -0.55 8.43 8.66 2kk1A4 GLY 111 HA2 -0.01 -0.05 0.80 -0.51 4.01 4.24 2kk1A4 GLY 111 HA3 -0.01 0.04 0.29 -0.51 4.01 3.82 2kk1A4 VAL 112 H -0.01 0.09 -0.05 -0.55 8.24 7.72 2kk1A4 VAL 112 HA -0.01 0.26 0.76 -0.75 4.13 4.38 2kk1A4 VAL 112 HB -0.01 -0.12 0.05 -0.04 2.12 2.00 2kk1A4 VAL 112 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.79 2kk1A4 VAL 112 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 2kk1A4 PRO 113 HA -0.01 0.04 0.49 -0.51 4.44 4.45 2kk1A4 PRO 113 HB2 -0.01 0.08 -0.04 -0.04 2.28 2.27 2kk1A4 PRO 113 HB3 -0.01 0.06 -0.03 -0.04 2.02 2.00 2kk1A4 PRO 113 HG2 -0.01 0.04 0.12 -0.04 2.03 2.15 2kk1A4 PRO 113 HG3 -0.01 0.06 0.07 -0.04 2.03 2.12 2kk1A4 PRO 113 HD2 -0.01 0.12 0.20 -0.04 3.68 3.96 2kk1A4 PRO 113 HD3 -0.01 0.13 0.09 -0.04 3.65 3.82 2kk1A4 GLY 114 H -0.01 0.15 0.23 -0.55 8.43 8.26 2kk1A4 GLY 114 HA2 -0.01 -0.03 0.28 -0.51 4.01 3.75 2kk1A4 GLY 114 HA3 -0.01 0.17 0.46 -0.51 4.01 4.12 2kk1A4 THR 115 H -0.01 0.27 -0.26 -0.55 8.28 7.74 2kk1A4 THR 115 HA -0.00 0.11 0.40 -0.75 4.39 4.15 2kk1A4 THR 115 HB -0.01 -0.00 0.03 -0.04 4.32 4.30 2kk1A4 THR 115 HG23 -0.01 0.02 0.09 -0.04 1.22 1.29 2kk1A4 ASN 116 H -0.01 0.04 -0.09 -0.55 8.53 7.93 2kk1A4 ASN 116 HA -0.00 0.33 0.92 -0.75 4.76 5.25 2kk1A4 ASN 116 HB2 -0.01 -0.09 0.12 -0.04 2.88 2.86 2kk1A4 ASN 116 HB3 -0.01 -0.08 0.05 -0.04 2.79 2.71 2kk1A4 ASN 116 HD21 -0.00 0.12 0.07 -0.04 7.03 7.18 2kk1A4 ASN 116 HD22 -0.00 -0.10 0.09 -0.04 7.74 7.69 2kk1A4 PRO 117 HA -0.01 0.09 0.37 -0.51 4.44 4.38 2kk1A4 PRO 117 HB2 -0.00 0.02 -0.00 -0.04 2.28 2.26 2kk1A4 PRO 117 HB3 -0.00 0.05 0.10 -0.04 2.02 2.13 2kk1A4 PRO 117 HG2 -0.00 0.07 0.08 -0.04 2.03 2.14 2kk1A4 PRO 117 HG3 -0.00 0.10 0.08 -0.04 2.03 2.16 2kk1A4 PRO 117 HD2 -0.00 0.11 0.22 -0.04 3.68 3.96 2kk1A4 PRO 117 HD3 -0.00 0.31 0.16 -0.04 3.65 4.07 2kk1A4 VAL 118 H -0.01 0.15 -0.48 -0.55 8.24 7.36 2kk1A4 VAL 118 HA -0.01 0.06 0.37 -0.75 4.13 3.80 2kk1A4 VAL 118 HB -0.01 0.02 -0.02 -0.04 2.12 2.07 2kk1A4 VAL 118 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.91 2kk1A4 VAL 118 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 2kk1A4 LEU 119 H -0.01 0.52 -0.22 -0.55 8.37 8.12 2kk1A4 LEU 119 HA -0.01 0.04 0.40 -0.75 4.35 4.03 2kk1A4 LEU 119 HB2 -0.01 0.02 0.13 -0.04 1.64 1.75 2kk1A4 LEU 119 HB3 -0.01 0.06 0.07 -0.04 1.64 1.73 2kk1A4 LEU 119 HG -0.01 0.09 0.17 -0.04 1.64 1.86 2kk1A4 LEU 119 HD13 -0.01 0.00 0.16 -0.04 0.93 1.04 2kk1A4 LEU 119 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 2kk1A4 ASN 120 H -0.01 0.22 -0.13 -0.55 8.53 8.07 2kk1A4 ASN 120 HA -0.01 0.07 0.45 -0.75 4.76 4.51 2kk1A4 ASN 120 HB2 -0.01 0.14 0.14 -0.04 2.88 3.11 2kk1A4 ASN 120 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.79 2kk1A4 ASN 120 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.00 2kk1A4 ASN 120 HD22 -0.00 0.04 0.01 -0.04 7.74 7.74 2kk1A4 ASN 121 H -0.01 0.41 -0.21 -0.55 8.53 8.17 2kk1A4 ASN 121 HA -0.01 0.03 0.48 -0.75 4.76 4.51 2kk1A4 ASN 121 HB2 -0.01 0.12 0.16 -0.04 2.88 3.11 2kk1A4 ASN 121 HB3 -0.01 -0.02 0.03 -0.04 2.79 2.74 2kk1A4 ASN 121 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.90 2kk1A4 ASN 121 HD22 -0.01 -0.02 -0.14 -0.04 7.74 7.54 2kk1A4 LEU 122 H -0.01 0.65 -0.07 -0.55 8.37 8.39 2kk1A4 LEU 122 HA -0.02 -0.01 0.45 -0.75 4.35 4.02 2kk1A4 LEU 122 HB2 -0.01 0.21 0.20 -0.04 1.64 2.00 2kk1A4 LEU 122 HB3 -0.02 -0.04 -0.04 -0.04 1.64 1.50 2kk1A4 LEU 122 HG -0.01 0.12 -0.03 -0.04 1.64 1.68 2kk1A4 LEU 122 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2kk1A4 LEU 122 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 2kk1A4 LEU 123 H -0.01 0.55 -0.17 -0.55 8.37 8.19 2kk1A4 LEU 123 HA -0.01 -0.02 0.35 -0.75 4.35 3.92 2kk1A4 LEU 123 HB2 -0.01 0.06 0.11 -0.04 1.64 1.76 2kk1A4 LEU 123 HB3 -0.01 0.18 0.17 -0.04 1.64 1.93 2kk1A4 LEU 123 HG -0.01 -0.04 -0.18 -0.04 1.64 1.37 2kk1A4 LEU 123 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 2kk1A4 LEU 123 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 2kk1A4 SER 124 H -0.01 0.48 -0.19 -0.55 8.46 8.19 2kk1A4 SER 124 HA -0.01 0.01 0.40 -0.75 4.49 4.13 2kk1A4 SER 124 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 2kk1A4 SER 124 HB3 -0.01 0.13 0.16 -0.04 3.93 4.17 2kk1A4 CYS 125 H -0.02 0.58 -0.17 -0.55 8.50 8.34 2kk1A4 CYS 125 HA -0.03 -0.00 0.43 -0.75 4.58 4.22 2kk1A4 CYS 125 HB2 -0.03 0.09 0.18 -0.04 2.97 3.17 2kk1A4 CYS 125 HB3 -0.05 -0.04 0.01 -0.04 2.97 2.85 2kk1A4 VAL 126 H -0.03 0.79 -0.02 -0.55 8.24 8.43 2kk1A4 VAL 126 HA -0.04 -0.02 0.41 -0.75 4.13 3.72 2kk1A4 VAL 126 HB -0.02 0.11 0.12 -0.04 2.12 2.28 2kk1A4 VAL 126 HG13 -0.03 -0.05 -0.08 -0.04 0.97 0.78 2kk1A4 VAL 126 HG23 -0.03 0.06 0.01 -0.04 0.95 0.94 2kk1A4 GLN 127 H -0.01 0.62 -0.14 -0.55 8.47 8.40 2kk1A4 GLN 127 HA -0.00 -0.01 0.43 -0.75 4.36 4.02 2kk1A4 GLN 127 HB2 -0.00 0.12 0.15 -0.04 2.15 2.38 2kk1A4 GLN 127 HB3 0.00 -0.05 0.00 -0.04 2.02 1.93 2kk1A4 GLN 127 HG2 -0.00 -0.07 0.02 -0.04 2.40 2.31 2kk1A4 GLN 127 HG3 -0.01 0.16 0.09 -0.04 2.39 2.59 2kk1A4 GLN 127 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.87 2kk1A4 GLN 127 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.58 2kk1A4 GLU 128 H -0.01 0.58 -0.18 -0.55 8.60 8.44 2kk1A4 GLU 128 HA 0.01 -0.01 0.40 -0.75 4.29 3.94 2kk1A4 GLU 128 HB2 -0.01 0.12 0.16 -0.04 2.09 2.32 2kk1A4 GLU 128 HB3 -0.02 0.07 0.21 -0.04 1.99 2.20 2kk1A4 GLU 128 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.27 2kk1A4 GLU 128 HG3 0.01 -0.03 -0.14 -0.04 2.34 2.14 2kk1A4 ILE 129 H -0.03 0.74 -0.00 -0.55 8.25 8.41 2kk1A4 ILE 129 HA 0.00 -0.00 0.39 -0.75 4.18 3.82 2kk1A4 ILE 129 HB -0.05 0.08 0.15 -0.04 1.89 2.03 2kk1A4 ILE 129 HG12 -0.28 -0.05 -0.03 -0.04 1.49 1.09 2kk1A4 ILE 129 HG13 -0.11 0.25 0.05 -0.04 1.21 1.36 2kk1A4 ILE 129 HG23 -0.10 -0.02 -0.12 -0.04 0.93 0.64 2kk1A4 ILE 129 HD13 -0.17 -0.02 -0.15 -0.04 0.88 0.50 2kk1A4 SER 130 H 0.01 0.65 -0.14 -0.55 8.46 8.44 2kk1A4 SER 130 HA 0.05 -0.04 0.34 -0.75 4.49 4.08 2kk1A4 SER 130 HB2 0.01 0.11 0.15 -0.04 3.95 4.19 2kk1A4 SER 130 HB3 0.01 -0.06 0.00 -0.04 3.93 3.84 2kk1A4 ASP 131 H 0.03 0.64 -0.18 -0.55 8.40 8.34 2kk1A4 ASP 131 HA 0.03 -0.01 0.33 -0.75 4.63 4.22 2kk1A4 ASP 131 HB2 0.02 0.14 0.15 -0.04 2.71 2.98 2kk1A4 ASP 131 HB3 0.04 0.07 0.12 -0.04 2.70 2.89 2kk1A4 VAL 132 H 0.09 0.55 -0.16 -0.55 8.24 8.16 2kk1A4 VAL 132 HA 0.09 -0.03 0.43 -0.75 4.13 3.86 2kk1A4 VAL 132 HB 0.27 0.16 0.15 -0.04 2.12 2.67 2kk1A4 VAL 132 HG13 0.19 -0.03 -0.06 -0.04 0.97 1.03 2kk1A4 VAL 132 HG23 0.11 0.06 -0.01 -0.04 0.95 1.06 2kk1A4 VAL 133 H 0.16 0.58 -0.12 -0.55 8.24 8.31 2kk1A4 VAL 133 HA 0.12 -0.01 0.38 -0.75 4.13 3.87 2kk1A4 VAL 133 HB 0.05 0.12 0.11 -0.04 2.12 2.36 2kk1A4 VAL 133 HG13 -0.14 -0.03 0.00 -0.04 0.97 0.76 2kk1A4 VAL 133 HG23 0.25 0.08 -0.03 -0.04 0.95 1.21 2kk1A4 GLN 134 H 0.05 0.49 -0.33 -0.55 8.47 8.13 2kk1A4 GLN 134 HA 0.02 -0.03 0.44 -0.75 4.36 4.05 2kk1A4 GLN 134 HB2 0.03 0.20 0.09 -0.04 2.15 2.43 2kk1A4 GLN 134 HB3 0.02 -0.09 0.11 -0.04 2.02 2.02 2kk1A4 GLN 134 HG2 0.01 -0.10 -0.01 -0.04 2.40 2.26 2kk1A4 GLN 134 HG3 0.03 0.39 -0.00 -0.04 2.39 2.77 2kk1A4 GLN 134 HE21 0.01 -0.04 -0.06 -0.04 6.97 6.84 2kk1A4 GLN 134 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 2kk1A4 ARG 135 H 0.05 0.35 -0.75 -0.55 8.46 7.56 2kk1A4 ARG 135 HA 0.03 0.13 0.59 -0.75 4.34 4.33 2kk1A4 ARG 135 HB2 0.04 0.13 0.16 -0.04 1.90 2.19 2kk1A4 ARG 135 HB3 0.03 -0.11 0.08 -0.04 1.80 1.76 2kk1A4 ARG 135 HG2 0.03 -0.06 -0.08 -0.04 1.67 1.52 2kk1A4 ARG 135 HG3 0.05 0.35 0.03 -0.04 1.67 2.05 2kk1A4 ARG 135 HD2 0.05 -0.03 0.06 -0.04 3.22 3.26 2kk1A4 ARG 135 HD3 0.04 -0.09 -0.01 -0.04 3.22 3.12