============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 7 1.000 -10.335 6.794 19.377 -99.200 -91.000 PHE 32 1.000 -4.569 41.614 27.197 -99.200 -91.000 PHE 62 1.000 -11.874 20.990 33.771 -99.200 -91.000 PHE 68 1.000 -4.148 31.578 36.433 -99.200 -91.000 PHE 81 1.000 3.047 18.461 21.695 -99.200 -91.000 PHE 98 1.000 -1.267 41.219 34.663 -99.200 -91.000 TYR 101 0.840 3.441 34.608 31.936 -99.200 -91.000 TYR 115 0.840 1.127 20.153 16.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k1iD1 SER 27 HA 0.00 0.05 0.22 -0.75 4.49 4.00 3k1iD1 SER 27 HB2 0.00 -0.43 0.04 -0.04 3.95 3.51 3k1iD1 SER 27 HB3 -0.00 0.08 0.12 -0.04 3.93 4.09 3k1iD1 GLN 28 H 0.01 0.20 0.11 -0.55 8.47 8.24 3k1iD1 GLN 28 HA 0.01 0.14 0.70 -0.75 4.36 4.47 3k1iD1 GLN 28 HB2 0.01 0.01 0.18 -0.04 2.15 2.31 3k1iD1 GLN 28 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 3k1iD1 GLN 28 HG2 0.01 -0.02 0.04 -0.04 2.40 2.38 3k1iD1 GLN 28 HG3 0.01 -0.01 -0.11 -0.04 2.39 2.25 3k1iD1 GLN 28 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 3k1iD1 GLN 28 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 3k1iD1 GLN 29 H 0.01 0.10 -0.66 -0.55 8.47 7.38 3k1iD1 GLN 29 HA 0.03 0.10 0.36 -0.75 4.36 4.10 3k1iD1 ILE 30 H 0.02 0.25 -0.06 -0.55 8.25 7.91 3k1iD1 ILE 30 HA 0.10 0.07 0.48 -0.75 4.18 4.07 3k1iD1 ILE 30 HB 0.02 0.04 0.14 -0.04 1.89 2.04 3k1iD1 ILE 30 HG12 0.03 0.05 0.02 -0.04 1.49 1.55 3k1iD1 ILE 30 HG13 0.07 -0.02 -0.04 -0.04 1.21 1.18 3k1iD1 ILE 30 HG23 0.03 0.04 -0.01 -0.04 0.93 0.94 3k1iD1 ILE 30 HD13 0.06 0.00 0.05 -0.04 0.88 0.94 3k1iD1 ALA 31 H 0.04 0.13 -0.35 -0.55 8.40 7.67 3k1iD1 ALA 31 HA 0.04 0.05 0.33 -0.75 4.34 4.00 3k1iD1 ALA 31 HB3 0.02 0.04 0.06 -0.04 1.41 1.50 3k1iD1 LYS 32 H 0.06 0.35 -0.26 -0.55 8.42 8.01 3k1iD1 LYS 32 HA 0.03 0.04 0.46 -0.75 4.32 4.09 3k1iD1 LYS 32 HB2 0.03 0.07 0.14 -0.04 1.87 2.07 3k1iD1 LYS 32 HB3 0.07 0.03 0.19 -0.04 1.79 2.04 3k1iD1 LYS 32 HG2 0.04 -0.03 -0.16 -0.04 1.46 1.26 3k1iD1 LYS 32 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 3k1iD1 LYS 32 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 3k1iD1 LYS 32 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.66 3k1iD1 LYS 32 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 3k1iD1 LYS 32 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 3k1iD1 PHE 33 H 0.19 0.69 0.10 -0.55 8.34 8.77 3k1iD1 PHE 33 HA -0.00 -0.01 0.43 -0.75 4.62 4.29 3k1iD1 PHE 33 HB2 -0.01 -0.00 0.13 -0.04 3.15 3.23 3k1iD1 PHE 33 HB3 -0.00 0.07 0.18 -0.04 3.06 3.27 3k1iD1 PHE 33 HD2 -0.00 0.00 -0.01 -0.04 7.28 7.23 3k1iD1 PHE 33 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.34 3k1iD1 PHE 33 HZ -0.00 0.03 -0.00 -0.04 7.32 7.30 3k1iD1 SER 34 H 0.11 0.58 -0.21 -0.55 8.46 8.40 3k1iD1 SER 34 HA -0.19 0.00 0.41 -0.75 4.49 3.96 3k1iD1 SER 34 HB2 0.03 -0.04 0.08 -0.04 3.95 3.99 3k1iD1 SER 34 HB3 0.05 0.27 0.16 -0.04 3.93 4.36 3k1iD1 ARG 35 H -0.02 0.49 -0.01 -0.55 8.46 8.38 3k1iD1 ARG 35 HA -0.03 -0.01 0.51 -0.75 4.34 4.05 3k1iD1 ARG 35 HB2 -0.01 0.18 0.28 -0.04 1.90 2.31 3k1iD1 ARG 35 HB3 -0.02 -0.05 -0.02 -0.04 1.80 1.68 3k1iD1 ARG 35 HG2 -0.01 -0.05 0.09 -0.04 1.67 1.66 3k1iD1 ARG 35 HG3 -0.00 0.04 0.12 -0.04 1.67 1.78 3k1iD1 ARG 35 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.16 3k1iD1 ARG 35 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.16 3k1iD1 ASP 36 H -0.09 0.52 -0.35 -0.55 8.40 7.93 3k1iD1 ASP 36 HA -0.05 0.03 0.40 -0.75 4.63 4.25 3k1iD1 ASP 36 HB2 -0.09 0.10 0.18 -0.04 2.71 2.85 3k1iD1 ASP 36 HB3 -0.05 -0.06 0.03 -0.04 2.70 2.57 3k1iD1 MET 37 H -0.31 0.61 0.13 -0.55 8.47 8.36 3k1iD1 MET 37 HA -0.15 0.01 0.59 -0.75 4.52 4.22 3k1iD1 MET 37 HB2 -0.35 0.10 0.19 -0.04 2.15 2.05 3k1iD1 MET 37 HB3 -0.21 -0.03 0.07 -0.04 2.03 1.81 3k1iD1 MET 37 HG2 -1.07 0.18 0.14 -0.04 2.63 1.84 3k1iD1 MET 37 HG3 -0.75 -0.02 0.04 -0.04 2.56 1.79 3k1iD1 MET 37 HE3 0.08 0.01 0.01 -0.04 2.10 2.16 3k1iD1 LYS 38 H -0.12 0.56 -0.10 -0.55 8.42 8.21 3k1iD1 LYS 38 HA -0.04 0.01 0.48 -0.75 4.32 4.02 3k1iD1 LYS 38 HB2 -0.05 0.16 0.18 -0.04 1.87 2.12 3k1iD1 LYS 38 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.69 3k1iD1 LYS 38 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.40 3k1iD1 LYS 38 HG3 -0.05 0.01 0.06 -0.04 1.46 1.43 3k1iD1 LYS 38 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 3k1iD1 LYS 38 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.57 3k1iD1 LYS 38 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 3k1iD1 LYS 38 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 3k1iD1 ASN 39 H -0.04 0.42 -0.21 -0.55 8.53 8.15 3k1iD1 ASN 39 HA 0.00 0.02 0.51 -0.75 4.76 4.55 3k1iD1 ASN 39 HB2 -0.03 0.16 0.27 -0.04 2.88 3.24 3k1iD1 ASN 39 HB3 -0.01 -0.06 0.05 -0.04 2.79 2.73 3k1iD1 ASN 39 HD21 -0.01 -0.08 0.02 -0.04 7.03 6.92 3k1iD1 ASN 39 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.68 3k1iD1 ILE 40 H -0.04 0.64 0.05 -0.55 8.25 8.35 3k1iD1 ILE 40 HA -0.01 -0.01 0.51 -0.75 4.18 3.92 3k1iD1 ILE 40 HB -0.05 0.05 0.27 -0.04 1.89 2.12 3k1iD1 ILE 40 HG12 -0.02 -0.08 0.15 -0.04 1.49 1.50 3k1iD1 ILE 40 HG13 -0.05 0.37 0.14 -0.04 1.21 1.63 3k1iD1 ILE 40 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.77 3k1iD1 ILE 40 HD13 -0.03 -0.02 0.05 -0.04 0.88 0.84 3k1iD1 ASN 41 H -0.03 0.85 -0.01 -0.55 8.53 8.80 3k1iD1 ASN 41 HA -0.01 -0.03 0.38 -0.75 4.76 4.35 3k1iD1 ASN 41 HB2 -0.00 0.21 0.20 -0.04 2.88 3.24 3k1iD1 ASN 41 HB3 0.01 -0.07 0.04 -0.04 2.79 2.73 3k1iD1 ASN 41 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 3k1iD1 ASN 41 HD22 -0.01 -0.05 0.06 -0.04 7.74 7.70 3k1iD1 GLU 42 H 0.03 0.40 -0.37 -0.55 8.60 8.11 3k1iD1 GLU 42 HA 0.18 -0.02 0.56 -0.75 4.29 4.25 3k1iD1 GLU 42 HB2 0.05 0.12 0.25 -0.04 2.09 2.47 3k1iD1 GLU 42 HB3 0.13 -0.02 -0.03 -0.04 1.99 2.02 3k1iD1 GLU 42 HG2 0.16 -0.07 0.07 -0.04 2.34 2.46 3k1iD1 GLU 42 HG3 0.07 0.02 0.05 -0.04 2.34 2.44 3k1iD1 SER 43 H 0.01 0.62 0.11 -0.55 8.46 8.66 3k1iD1 SER 43 HA -0.01 0.00 0.56 -0.75 4.49 4.29 3k1iD1 SER 43 HB2 -0.01 0.00 0.27 -0.04 3.95 4.17 3k1iD1 SER 43 HB3 -0.01 0.02 0.13 -0.04 3.93 4.03 3k1iD1 VAL 44 H -0.03 0.96 -0.05 -0.55 8.24 8.57 3k1iD1 VAL 44 HA -0.07 -0.03 0.38 -0.75 4.13 3.66 3k1iD1 VAL 44 HB -0.04 0.17 0.21 -0.04 2.12 2.42 3k1iD1 VAL 44 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.76 3k1iD1 VAL 44 HG23 -0.02 0.07 -0.07 -0.04 0.95 0.89 3k1iD1 GLY 45 H -0.10 0.56 -0.01 -0.55 8.43 8.34 3k1iD1 GLY 45 HA2 -0.23 -0.05 0.34 -0.51 4.01 3.56 3k1iD1 GLY 45 HA3 -0.35 0.06 0.32 -0.51 4.01 3.53 3k1iD1 ALA 46 H -0.70 0.57 -0.15 -0.55 8.40 7.57 3k1iD1 ALA 46 HA -0.79 -0.05 0.43 -0.75 4.34 3.18 3k1iD1 ALA 46 HB3 -0.13 0.05 0.14 -0.04 1.41 1.43 3k1iD1 LEU 47 H -0.20 0.64 -0.10 -0.55 8.37 8.16 3k1iD1 LEU 47 HA -0.14 -0.06 0.27 -0.75 4.35 3.67 3k1iD1 LEU 47 HB2 -0.11 0.17 0.20 -0.04 1.64 1.85 3k1iD1 LEU 47 HB3 -0.10 -0.12 0.00 -0.04 1.64 1.39 3k1iD1 LEU 47 HG -0.09 0.15 0.06 -0.04 1.64 1.71 3k1iD1 LEU 47 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.68 3k1iD1 LEU 47 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.69 3k1iD1 GLN 48 H -0.18 0.69 -0.02 -0.55 8.47 8.40 3k1iD1 GLN 48 HA -0.09 -0.03 0.40 -0.75 4.36 3.87 3k1iD1 GLN 48 HB2 -0.14 0.08 0.13 -0.04 2.15 2.19 3k1iD1 GLN 48 HB3 -0.07 -0.07 0.04 -0.04 2.02 1.88 3k1iD1 GLN 48 HG2 -0.08 -0.05 -0.03 -0.04 2.40 2.20 3k1iD1 GLN 48 HG3 -0.11 0.19 -0.22 -0.04 2.39 2.21 3k1iD1 GLN 48 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.84 3k1iD1 GLN 48 HE22 -0.05 0.00 -0.06 -0.04 7.69 7.55 3k1iD1 VAL 49 H -0.22 0.80 -0.04 -0.55 8.24 8.23 3k1iD1 VAL 49 HA -0.03 -0.03 0.50 -0.75 4.13 3.81 3k1iD1 VAL 49 HB -0.10 0.14 0.12 -0.04 2.12 2.23 3k1iD1 VAL 49 HG13 0.07 0.01 -0.02 -0.04 0.97 1.00 3k1iD1 VAL 49 HG23 -0.02 0.07 0.05 -0.04 0.95 1.00 3k1iD1 LEU 50 H -0.14 0.62 0.01 -0.55 8.37 8.30 3k1iD1 LEU 50 HA -0.15 -0.04 0.45 -0.75 4.35 3.85 3k1iD1 LEU 50 HB2 -0.25 0.01 0.05 -0.04 1.64 1.41 3k1iD1 LEU 50 HB3 -0.18 0.18 0.13 -0.04 1.64 1.72 3k1iD1 LEU 50 HG -0.23 -0.01 -0.22 -0.04 1.64 1.15 3k1iD1 LEU 50 HD13 -0.69 -0.05 -0.02 -0.04 0.93 0.13 3k1iD1 LEU 50 HD23 -0.22 0.02 -0.03 -0.04 0.89 0.61 3k1iD1 GLN 51 H -0.11 0.62 -0.25 -0.55 8.47 8.19 3k1iD1 GLN 51 HA -0.08 -0.04 0.46 -0.75 4.36 3.95 3k1iD1 GLN 51 HB2 -0.09 0.11 0.10 -0.04 2.15 2.23 3k1iD1 GLN 51 HB3 -0.07 0.29 0.18 -0.04 2.02 2.38 3k1iD1 GLN 51 HG2 -0.06 -0.05 -0.06 -0.04 2.40 2.18 3k1iD1 GLN 51 HG3 -0.08 -0.03 0.04 -0.04 2.39 2.28 3k1iD1 GLN 51 HE21 -0.05 -0.02 -0.03 -0.04 6.97 6.83 3k1iD1 GLN 51 HE22 -0.06 -0.01 -0.01 -0.04 7.69 7.57 3k1iD1 ILE 52 H -0.03 0.44 -0.18 -0.55 8.25 7.93 3k1iD1 ILE 52 HA 0.00 -0.00 0.49 -0.75 4.18 3.92 3k1iD1 ILE 52 HB 0.01 0.12 0.24 -0.04 1.89 2.22 3k1iD1 ILE 52 HG12 -0.01 -0.06 0.03 -0.04 1.49 1.40 3k1iD1 ILE 52 HG13 -0.02 0.26 0.09 -0.04 1.21 1.50 3k1iD1 ILE 52 HG23 0.03 -0.02 -0.05 -0.04 0.93 0.84 3k1iD1 ILE 52 HD13 0.00 -0.02 -0.00 -0.04 0.88 0.82 3k1iD1 ALA 53 H 0.05 0.66 0.12 -0.55 8.40 8.68 3k1iD1 ALA 53 HA 0.11 -0.01 0.48 -0.75 4.34 4.17 3k1iD1 ALA 53 HB3 0.24 0.02 0.09 -0.04 1.41 1.72 3k1iD1 CYS 54 H 0.08 0.76 -0.09 -0.55 8.50 8.71 3k1iD1 CYS 54 HA 0.18 -0.05 0.41 -0.75 4.58 4.37 3k1iD1 CYS 54 HB2 -0.02 0.22 0.11 -0.04 2.97 3.24 3k1iD1 CYS 54 HB3 -0.02 -0.09 0.02 -0.04 2.97 2.84 3k1iD1 LYS 55 H 0.03 0.43 -0.38 -0.55 8.42 7.94 3k1iD1 LYS 55 HA 0.04 0.01 0.81 -0.75 4.32 4.43 3k1iD1 LYS 55 HB2 0.01 0.14 0.26 -0.04 1.87 2.25 3k1iD1 LYS 55 HB3 0.02 -0.09 0.04 -0.04 1.79 1.72 3k1iD1 LYS 55 HG2 -0.06 -0.09 0.06 -0.04 1.46 1.33 3k1iD1 LYS 55 HG3 -0.05 0.21 0.08 -0.04 1.46 1.67 3k1iD1 LYS 55 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 3k1iD1 LYS 55 HD3 -0.04 -0.05 0.01 -0.04 1.68 1.55 3k1iD1 LYS 55 HE2 -0.05 0.08 -0.05 -0.04 2.99 2.93 3k1iD1 LYS 55 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.82 3k1iD1 LYS 56 H 0.07 0.79 0.18 -0.55 8.42 8.90 3k1iD1 LYS 56 HA 0.07 -0.04 0.46 -0.75 4.32 4.05 3k1iD1 LYS 56 HB2 0.08 0.14 0.19 -0.04 1.87 2.24 3k1iD1 LYS 56 HB3 0.06 -0.06 0.02 -0.04 1.79 1.77 3k1iD1 LYS 56 HG2 0.05 0.04 0.08 -0.04 1.46 1.59 3k1iD1 LYS 56 HG3 0.06 -0.02 -0.02 -0.04 1.46 1.44 3k1iD1 LYS 56 HD2 0.04 -0.03 0.04 -0.04 1.69 1.71 3k1iD1 LYS 56 HD3 0.04 -0.02 0.01 -0.04 1.68 1.67 3k1iD1 LYS 56 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 3k1iD1 LYS 56 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 3k1iD1 LEU 57 H 0.12 0.65 -0.23 -0.55 8.37 8.36 3k1iD1 LEU 57 HA 0.13 -0.00 0.43 -0.75 4.35 4.15 3k1iD1 LEU 57 HB2 0.15 0.12 0.12 -0.04 1.64 1.99 3k1iD1 LEU 57 HB3 0.11 0.00 -0.06 -0.04 1.64 1.65 3k1iD1 LEU 57 HG 0.28 -0.04 -0.04 -0.04 1.64 1.80 3k1iD1 LEU 57 HD13 0.07 0.01 0.02 -0.04 0.93 0.99 3k1iD1 LEU 57 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.85 3k1iD1 PHE 58 H 0.20 0.48 -0.11 -0.55 8.34 8.35 3k1iD1 PHE 58 HA -0.06 -0.03 0.45 -0.75 4.62 4.23 3k1iD1 PHE 58 HB2 -0.06 0.14 0.26 -0.04 3.15 3.44 3k1iD1 PHE 58 HB3 -0.02 0.05 0.21 -0.04 3.06 3.26 3k1iD1 PHE 58 HD2 -0.08 0.00 0.02 -0.04 7.28 7.19 3k1iD1 PHE 58 HE2 -0.04 0.08 0.04 -0.04 7.38 7.42 3k1iD1 PHE 58 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 3k1iD1 ASN 59 H 0.19 0.58 -0.04 -0.55 8.53 8.71 3k1iD1 ASN 59 HA 0.06 -0.02 0.35 -0.75 4.76 4.39 3k1iD1 ASN 59 HB2 0.08 0.08 0.12 -0.04 2.88 3.11 3k1iD1 ASN 59 HB3 0.06 -0.03 0.01 -0.04 2.79 2.79 3k1iD1 ASN 59 HD21 0.07 -0.04 -0.03 -0.04 7.03 6.98 3k1iD1 ASN 59 HD22 0.07 0.00 -0.07 -0.04 7.74 7.70 3k1iD1 LYS 60 H 0.06 0.52 -0.15 -0.55 8.42 8.30 3k1iD1 LYS 60 HA 0.02 -0.02 0.34 -0.75 4.32 3.91 3k1iD1 LYS 60 HB2 0.06 0.33 0.19 -0.04 1.87 2.42 3k1iD1 LYS 60 HB3 0.06 -0.00 -0.02 -0.04 1.79 1.78 3k1iD1 LYS 60 HG2 0.03 -0.05 -0.05 -0.04 1.46 1.35 3k1iD1 LYS 60 HG3 0.02 -0.04 0.06 -0.04 1.46 1.46 3k1iD1 LYS 60 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 3k1iD1 LYS 60 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 3k1iD1 LYS 60 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 3k1iD1 LYS 60 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3k1iD1 SER 61 H 0.03 0.42 -0.48 -0.55 8.46 7.89 3k1iD1 SER 61 HA 0.04 -0.01 0.40 -0.75 4.49 4.16 3k1iD1 SER 61 HB2 0.28 -0.16 0.12 -0.04 3.95 4.14 3k1iD1 SER 61 HB3 0.44 0.04 0.09 -0.04 3.93 4.46 3k1iD1 MET 62 H -0.08 0.49 -0.25 -0.55 8.47 8.09 3k1iD1 MET 62 HA -0.12 -0.12 0.45 -0.75 4.52 3.98 3k1iD1 MET 62 HB2 -0.08 0.27 0.24 -0.04 2.15 2.55 3k1iD1 MET 62 HB3 -0.04 -0.03 0.06 -0.04 2.03 1.98 3k1iD1 MET 62 HG2 -0.05 -0.06 0.04 -0.04 2.63 2.53 3k1iD1 MET 62 HG3 -0.18 -0.05 0.07 -0.04 2.56 2.36 3k1iD1 MET 62 HE3 0.04 0.01 0.03 -0.04 2.10 2.13 3k1iD1 GLY 63 H -0.04 0.08 0.26 -0.55 8.43 8.18 3k1iD1 GLY 63 HA2 -0.02 -0.07 0.38 -0.51 4.01 3.79 3k1iD1 GLY 63 HA3 -0.02 0.13 0.35 -0.51 4.01 3.97 3k1iD1 LEU 64 H -0.02 0.50 -0.28 -0.55 8.37 8.02 3k1iD1 LEU 64 HA -0.02 0.07 0.29 -0.75 4.35 3.93 3k1iD1 LEU 64 HB2 -0.02 0.15 0.08 -0.04 1.64 1.81 3k1iD1 LEU 64 HB3 -0.02 -0.04 0.14 -0.04 1.64 1.68 3k1iD1 LEU 64 HG -0.05 -0.03 -0.16 -0.04 1.64 1.36 3k1iD1 LEU 64 HD13 -0.04 -0.01 0.06 -0.04 0.93 0.90 3k1iD1 LEU 64 HD23 -0.10 0.00 0.01 -0.04 0.89 0.76 3k1iD1 GLU 65 H -0.02 0.02 -0.24 -0.55 8.60 7.82 3k1iD1 GLU 65 HA -0.02 0.12 0.59 -0.75 4.29 4.23 3k1iD1 GLU 65 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 3k1iD1 GLU 65 HB3 -0.01 0.01 0.11 -0.04 1.99 2.06 3k1iD1 GLU 65 HG2 -0.01 -0.11 0.03 -0.04 2.34 2.20 3k1iD1 GLU 65 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.32 3k1iD1 ASP 66 H -0.01 0.19 -0.23 -0.55 8.40 7.80 3k1iD1 ASP 66 HA -0.01 0.10 0.69 -0.75 4.63 4.66 3k1iD1 ASP 66 HB2 -0.01 -0.05 0.17 -0.04 2.71 2.78 3k1iD1 ASP 66 HB3 -0.01 0.01 0.26 -0.04 2.70 2.92 3k1iD1 LYS 67 H -0.01 0.43 -0.61 -0.55 8.42 7.68 3k1iD1 LYS 67 HA -0.01 0.10 0.87 -0.75 4.32 4.52 3k1iD1 LYS 67 HB2 -0.02 0.28 0.03 -0.04 1.87 2.12 3k1iD1 LYS 67 HB3 -0.01 -0.22 0.06 -0.04 1.79 1.57 3k1iD1 LYS 67 HG2 -0.01 0.17 -0.40 -0.04 1.46 1.18 3k1iD1 LYS 67 HG3 -0.01 -0.02 -0.13 -0.04 1.46 1.25 3k1iD1 LYS 67 HD2 -0.01 -0.08 0.04 -0.04 1.69 1.60 3k1iD1 LYS 67 HD3 -0.01 0.06 -0.11 -0.04 1.68 1.58 3k1iD1 LYS 67 HE2 -0.01 0.10 -0.08 -0.04 2.99 2.96 3k1iD1 LYS 67 HE3 -0.01 -0.09 -0.06 -0.04 2.99 2.79 3k1iD1 ASP 68 H -0.01 0.08 0.17 -0.55 8.40 8.09 3k1iD1 ASP 68 HA -0.01 0.15 0.51 -0.75 4.63 4.53 3k1iD1 ASP 68 HB2 -0.01 -0.22 0.17 -0.04 2.71 2.61 3k1iD1 ASP 68 HB3 -0.01 -0.25 0.08 -0.04 2.70 2.48 3k1iD1 ALA 69 H -0.01 0.18 0.20 -0.55 8.40 8.23 3k1iD1 ALA 69 HA -0.02 0.17 0.59 -0.75 4.34 4.33 3k1iD1 ALA 69 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 3k1iD1 LEU 70 H -0.01 0.06 -0.09 -0.55 8.37 7.78 3k1iD1 LEU 70 HA -0.01 0.13 0.45 -0.75 4.35 4.16 3k1iD1 LEU 70 HB2 -0.01 -0.06 0.12 -0.04 1.64 1.65 3k1iD1 LEU 70 HB3 -0.01 0.07 0.01 -0.04 1.64 1.68 3k1iD1 LEU 70 HG -0.01 -0.05 0.07 -0.04 1.64 1.61 3k1iD1 LEU 70 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 3k1iD1 LEU 70 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 3k1iD1 GLN 71 H -0.01 0.00 -0.08 -0.55 8.47 7.83 3k1iD1 GLN 71 HA -0.01 0.07 0.46 -0.75 4.36 4.13 3k1iD1 GLN 71 HB2 -0.01 -0.05 0.16 -0.04 2.15 2.21 3k1iD1 GLN 71 HB3 -0.01 0.12 0.06 -0.04 2.02 2.14 3k1iD1 GLN 71 HG2 -0.01 0.07 0.07 -0.04 2.40 2.49 3k1iD1 GLN 71 HG3 -0.01 -0.12 0.13 -0.04 2.39 2.35 3k1iD1 GLN 71 HE21 -0.00 0.06 0.05 -0.04 6.97 7.03 3k1iD1 GLN 71 HE22 -0.00 0.02 0.04 -0.04 7.69 7.70 3k1iD1 ALA 72 H -0.02 0.67 -0.25 -0.55 8.40 8.26 3k1iD1 ALA 72 HA -0.03 0.02 0.35 -0.75 4.34 3.93 3k1iD1 ALA 72 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 3k1iD1 SER 73 H -0.02 0.52 -0.21 -0.55 8.46 8.20 3k1iD1 SER 73 HA -0.03 -0.01 0.42 -0.75 4.49 4.12 3k1iD1 SER 73 HB2 -0.02 0.11 0.28 -0.04 3.95 4.28 3k1iD1 SER 73 HB3 -0.02 -0.04 0.01 -0.04 3.93 3.84 3k1iD1 ILE 74 H -0.02 0.57 -0.06 -0.55 8.25 8.19 3k1iD1 ILE 74 HA -0.01 -0.03 0.37 -0.75 4.18 3.76 3k1iD1 ILE 74 HB -0.01 0.20 0.20 -0.04 1.89 2.24 3k1iD1 ILE 74 HG12 -0.01 0.29 0.05 -0.04 1.49 1.78 3k1iD1 ILE 74 HG13 -0.01 -0.06 -0.01 -0.04 1.21 1.09 3k1iD1 ILE 74 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.80 3k1iD1 ILE 74 HD13 -0.01 -0.03 -0.00 -0.04 0.88 0.80 3k1iD1 ILE 75 H -0.02 0.58 -0.09 -0.55 8.25 8.17 3k1iD1 ILE 75 HA -0.01 0.01 0.41 -0.75 4.18 3.83 3k1iD1 ILE 75 HB -0.03 0.06 0.15 -0.04 1.89 2.03 3k1iD1 ILE 75 HG12 -0.01 -0.06 0.01 -0.04 1.49 1.39 3k1iD1 ILE 75 HG13 -0.01 0.24 -0.01 -0.04 1.21 1.38 3k1iD1 ILE 75 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 3k1iD1 ILE 75 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 3k1iD1 LYS 76 H -0.04 0.79 -0.01 -0.55 8.42 8.60 3k1iD1 LYS 76 HA -0.07 -0.03 0.39 -0.75 4.32 3.85 3k1iD1 LYS 76 HB2 -0.05 0.21 0.19 -0.04 1.87 2.17 3k1iD1 LYS 76 HB3 -0.06 -0.05 -0.05 -0.04 1.79 1.58 3k1iD1 LYS 76 HG2 -0.12 -0.07 0.04 -0.04 1.46 1.27 3k1iD1 LYS 76 HG3 -0.10 0.03 0.02 -0.04 1.46 1.37 3k1iD1 LYS 76 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.54 3k1iD1 LYS 76 HD3 -0.09 -0.08 -0.07 -0.04 1.68 1.40 3k1iD1 LYS 76 HE2 -0.05 0.12 -0.28 -0.04 2.99 2.74 3k1iD1 LYS 76 HE3 -0.05 -0.06 -0.10 -0.04 2.99 2.74 3k1iD1 GLN 77 H -0.03 0.53 -0.22 -0.55 8.47 8.21 3k1iD1 GLN 77 HA -0.03 -0.00 0.53 -0.75 4.36 4.11 3k1iD1 GLN 77 HB2 -0.02 0.08 0.13 -0.04 2.15 2.30 3k1iD1 GLN 77 HB3 -0.01 0.16 0.11 -0.04 2.02 2.24 3k1iD1 GLN 77 HG2 -0.01 -0.03 -0.04 -0.04 2.40 2.28 3k1iD1 GLN 77 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.36 3k1iD1 GLN 77 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 3k1iD1 GLN 77 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.63 3k1iD1 GLU 78 H -0.02 0.45 -0.22 -0.55 8.60 8.27 3k1iD1 GLU 78 HA -0.00 -0.00 0.41 -0.75 4.29 3.94 3k1iD1 GLU 78 HB2 -0.00 0.03 0.10 -0.04 2.09 2.18 3k1iD1 GLU 78 HB3 -0.00 0.13 0.18 -0.04 1.99 2.25 3k1iD1 GLU 78 HG2 0.01 -0.00 0.00 -0.04 2.34 2.31 3k1iD1 GLU 78 HG3 0.01 0.01 -0.06 -0.04 2.34 2.26 3k1iD1 LEU 79 H -0.02 0.66 0.05 -0.55 8.37 8.52 3k1iD1 LEU 79 HA 0.02 0.03 0.50 -0.75 4.35 4.14 3k1iD1 LEU 79 HB2 -0.06 0.10 0.13 -0.04 1.64 1.78 3k1iD1 LEU 79 HB3 -0.02 -0.08 -0.03 -0.04 1.64 1.48 3k1iD1 LEU 79 HG -0.02 0.20 -0.08 -0.04 1.64 1.71 3k1iD1 LEU 79 HD13 -0.12 -0.01 -0.08 -0.04 0.93 0.68 3k1iD1 LEU 79 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.88 3k1iD1 ARG 80 H -0.04 0.47 -0.38 -0.55 8.46 7.96 3k1iD1 ARG 80 HA -0.07 -0.03 0.43 -0.75 4.34 3.91 3k1iD1 ARG 80 HB2 -0.04 0.12 0.16 -0.04 1.90 2.10 3k1iD1 ARG 80 HB3 -0.03 0.15 0.12 -0.04 1.80 2.00 3k1iD1 ARG 80 HG2 -0.04 -0.05 0.02 -0.04 1.67 1.56 3k1iD1 ARG 80 HG3 -0.04 -0.06 0.05 -0.04 1.67 1.57 3k1iD1 ARG 80 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.12 3k1iD1 ARG 80 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.14 3k1iD1 GLU 81 H -0.02 0.37 -0.21 -0.55 8.60 8.20 3k1iD1 GLU 81 HA -0.01 0.01 0.34 -0.75 4.29 3.89 3k1iD1 GLU 81 HB2 0.00 0.12 0.11 -0.04 2.09 2.28 3k1iD1 GLU 81 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 3k1iD1 GLU 81 HG2 -0.01 0.05 0.09 -0.04 2.34 2.43 3k1iD1 GLU 81 HG3 -0.01 -0.04 -0.07 -0.04 2.34 2.19 3k1iD1 ILE 82 H -0.01 0.49 -0.21 -0.55 8.25 7.97 3k1iD1 ILE 82 HA 0.03 0.04 0.44 -0.75 4.18 3.93 3k1iD1 ILE 82 HB -0.00 0.12 0.15 -0.04 1.89 2.12 3k1iD1 ILE 82 HG12 0.02 0.30 0.04 -0.04 1.49 1.81 3k1iD1 ILE 82 HG13 0.05 -0.04 -0.09 -0.04 1.21 1.09 3k1iD1 ILE 82 HG23 0.08 -0.02 -0.11 -0.04 0.93 0.84 3k1iD1 ILE 82 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 3k1iD1 VAL 83 H -0.10 0.43 -0.15 -0.55 8.24 7.86 3k1iD1 VAL 83 HA -0.46 0.01 0.41 -0.75 4.13 3.34 3k1iD1 VAL 83 HB -0.21 0.12 0.20 -0.04 2.12 2.18 3k1iD1 VAL 83 HG13 -0.52 -0.03 -0.05 -0.04 0.97 0.33 3k1iD1 VAL 83 HG23 -0.58 -0.00 0.03 -0.04 0.95 0.36 3k1iD1 GLU 84 H -0.05 0.77 0.02 -0.55 8.60 8.79 3k1iD1 GLU 84 HA 0.02 0.04 0.47 -0.75 4.29 4.06 3k1iD1 GLU 84 HB2 -0.01 0.08 0.04 -0.04 2.09 2.16 3k1iD1 GLU 84 HB3 0.01 -0.04 0.06 -0.04 1.99 1.97 3k1iD1 GLU 84 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 3k1iD1 GLU 84 HG3 -0.03 0.02 0.06 -0.04 2.34 2.34 3k1iD1 ASN 85 H 0.03 0.26 -0.59 -0.55 8.53 7.69 3k1iD1 ASN 85 HA 0.04 0.13 0.83 -0.75 4.76 5.00 3k1iD1 ASN 85 HB2 0.04 0.26 0.16 -0.04 2.88 3.30 3k1iD1 ASN 85 HB3 0.04 -0.12 0.07 -0.04 2.79 2.75 3k1iD1 ASN 85 HD21 0.02 -0.07 -0.02 -0.04 7.03 6.91 3k1iD1 ASN 85 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.67 3k1iD1 CYS 86 H 0.12 0.26 -0.20 -0.55 8.50 8.14 3k1iD1 CYS 86 HA 0.13 -0.01 0.47 -0.75 4.58 4.41 3k1iD1 CYS 86 HB2 0.29 0.14 0.16 -0.04 2.97 3.51 3k1iD1 CYS 86 HB3 0.42 0.05 0.28 -0.04 2.97 3.67 3k1iD1 GLN 87 H 0.11 0.24 0.29 -0.55 8.47 8.56 3k1iD1 GLN 87 HA 0.12 0.22 0.67 -0.75 4.36 4.61 3k1iD1 GLN 87 HB2 0.07 -0.02 -0.20 -0.04 2.15 1.96 3k1iD1 GLN 87 HB3 0.08 0.06 -0.47 -0.04 2.02 1.64 3k1iD1 GLN 87 HG2 0.04 0.00 -0.16 -0.04 2.40 2.24 3k1iD1 GLN 87 HG3 0.07 0.13 0.00 -0.04 2.39 2.55 3k1iD1 GLN 87 HE21 0.00 -0.11 -0.07 -0.04 6.97 6.75 3k1iD1 GLN 87 HE22 0.04 0.08 -0.03 -0.04 7.69 7.73 3k1iD1 PHE 88 H 0.15 0.74 0.17 -0.55 8.34 8.85 3k1iD1 PHE 88 HA 0.01 0.03 0.72 -0.75 4.62 4.63 3k1iD1 PHE 88 HB2 -0.00 0.05 -0.22 -0.04 3.15 2.93 3k1iD1 PHE 88 HB3 -0.00 0.08 0.05 -0.04 3.06 3.15 3k1iD1 PHE 88 HD2 -0.00 0.05 -0.02 -0.04 7.28 7.27 3k1iD1 PHE 88 HE2 -0.01 0.04 0.03 -0.04 7.38 7.40 3k1iD1 PHE 88 HZ -0.01 0.00 0.05 -0.04 7.32 7.32 3k1iD1 LEU 89 H -0.55 0.13 0.13 -0.55 8.37 7.54 3k1iD1 LEU 89 HA -0.26 0.01 0.37 -0.75 4.35 3.71 3k1iD1 LEU 89 HB2 -0.10 0.20 0.23 -0.04 1.64 1.94 3k1iD1 LEU 89 HB3 -0.14 -0.01 0.20 -0.04 1.64 1.65 3k1iD1 LEU 89 HG -0.70 -0.00 -0.19 -0.04 1.64 0.71 3k1iD1 LEU 89 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 3k1iD1 LEU 89 HD23 -0.58 -0.01 0.05 -0.04 0.89 0.31 3k1iD1 ALA 90 H -0.07 0.04 -0.13 -0.55 8.40 7.69 3k1iD1 ALA 90 HA -0.01 0.01 0.16 -0.75 4.34 3.75 3k1iD1 ALA 90 HB3 -0.02 0.02 0.01 -0.04 1.41 1.37 3k1iD1 SER 91 H 0.02 0.25 -0.64 -0.55 8.46 7.54 3k1iD1 SER 91 HA 0.03 0.13 0.87 -0.75 4.49 4.77 3k1iD1 SER 91 HB2 0.03 -0.06 0.06 -0.04 3.95 3.93 3k1iD1 SER 91 HB3 0.03 0.13 0.06 -0.04 3.93 4.11 3k1iD1 PRO 92 HA 0.09 0.18 0.44 -0.51 4.44 4.65 3k1iD1 PRO 92 HB2 0.08 0.07 -0.03 -0.04 2.28 2.36 3k1iD1 PRO 92 HB3 0.09 0.02 0.15 -0.04 2.02 2.24 3k1iD1 PRO 92 HG2 0.05 0.01 0.07 -0.04 2.03 2.12 3k1iD1 PRO 92 HG3 0.05 0.04 0.06 -0.04 2.03 2.15 3k1iD1 PRO 92 HD2 0.04 0.08 0.17 -0.04 3.68 3.94 3k1iD1 PRO 92 HD3 0.04 0.15 0.22 -0.04 3.65 4.03 3k1iD1 LEU 93 H 0.15 0.02 0.28 -0.55 8.37 8.26 3k1iD1 LEU 93 HA -0.00 0.19 0.80 -0.75 4.35 4.58 3k1iD1 LEU 93 HB2 0.01 0.04 -0.07 -0.04 1.64 1.58 3k1iD1 LEU 93 HB3 -0.18 -0.08 -0.03 -0.04 1.64 1.31 3k1iD1 LEU 93 HG 0.08 0.03 -0.40 -0.04 1.64 1.31 3k1iD1 LEU 93 HD13 -0.01 -0.03 -0.19 -0.04 0.93 0.66 3k1iD1 LEU 93 HD23 0.03 0.05 0.04 -0.04 0.89 0.96 3k1iD1 PHE 94 H 0.31 0.06 0.24 -0.55 8.34 8.39 3k1iD1 PHE 94 HA 0.04 0.19 0.91 -0.75 4.62 5.01 3k1iD1 PHE 94 HB2 0.05 0.05 0.16 -0.04 3.15 3.36 3k1iD1 PHE 94 HB3 0.06 -0.06 0.06 -0.04 3.06 3.08 3k1iD1 PHE 94 HD2 0.06 0.13 0.05 -0.04 7.28 7.48 3k1iD1 PHE 94 HE2 0.05 0.01 0.00 -0.04 7.38 7.40 3k1iD1 PHE 94 HZ 0.04 -0.04 -0.12 -0.04 7.32 7.16 3k1iD1 ASP 95 H 0.18 0.57 0.10 -0.55 8.40 8.71 3k1iD1 ASP 95 HA 0.10 -0.09 0.22 -0.75 4.63 4.10 3k1iD1 ASP 95 HB2 0.11 0.25 -0.10 -0.04 2.71 2.92 3k1iD1 ASP 95 HB3 0.07 -0.00 0.19 -0.04 2.70 2.92 3k1iD1 THR 96 H 0.04 0.13 -0.29 -0.55 8.28 7.61 3k1iD1 THR 96 HA 0.04 0.08 0.65 -0.75 4.39 4.40 3k1iD1 THR 96 HB 0.02 0.06 -0.34 -0.04 4.32 4.02 3k1iD1 THR 96 HG23 0.03 0.03 -0.17 -0.04 1.22 1.07 3k1iD1 GLN 97 H 0.02 0.15 0.03 -0.55 8.47 8.13 3k1iD1 GLN 97 HA 0.01 0.12 0.56 -0.75 4.36 4.30 3k1iD1 GLN 97 HB2 0.02 -0.03 0.02 -0.04 2.15 2.11 3k1iD1 GLN 97 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 3k1iD1 GLN 97 HG2 0.02 0.02 -0.31 -0.04 2.40 2.08 3k1iD1 GLN 97 HG3 0.02 -0.04 -0.17 -0.04 2.39 2.16 3k1iD1 GLN 97 HE21 0.02 0.01 -0.06 -0.04 6.97 6.89 3k1iD1 GLN 97 HE22 0.02 0.00 -0.04 -0.04 7.69 7.63 3k1iD1 LEU 98 H -0.01 0.70 0.38 -0.55 8.37 8.89 3k1iD1 LEU 98 HA 0.00 0.10 0.81 -0.75 4.35 4.51 3k1iD1 LEU 98 HB2 -0.03 -0.02 0.21 -0.04 1.64 1.76 3k1iD1 LEU 98 HB3 -0.03 0.03 0.04 -0.04 1.64 1.64 3k1iD1 LEU 98 HG -0.06 0.12 0.12 -0.04 1.64 1.78 3k1iD1 LEU 98 HD13 -0.10 -0.02 -0.08 -0.04 0.93 0.69 3k1iD1 LEU 98 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.63 3k1iD1 ASN 99 H 0.01 0.18 0.17 -0.55 8.53 8.34 3k1iD1 ASN 99 HA 0.03 0.19 0.86 -0.75 4.76 5.09 3k1iD1 ASN 99 HB2 0.01 -0.00 -0.00 -0.04 2.88 2.84 3k1iD1 ASN 99 HB3 0.01 -0.04 -0.08 -0.04 2.79 2.65 3k1iD1 ASN 99 HD21 0.01 0.00 -0.08 -0.04 7.03 6.93 3k1iD1 ASN 99 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 3k1iD1 ILE 100 H 0.06 0.56 0.25 -0.55 8.25 8.58 3k1iD1 ILE 100 HA 0.02 0.04 0.50 -0.75 4.18 4.00 3k1iD1 ILE 100 HB 0.03 0.09 -0.09 -0.04 1.89 1.88 3k1iD1 ILE 100 HG12 0.07 0.01 -0.25 -0.04 1.49 1.28 3k1iD1 ILE 100 HG13 0.02 -0.07 0.09 -0.04 1.21 1.21 3k1iD1 ILE 100 HG23 0.15 0.04 -0.03 -0.04 0.93 1.04 3k1iD1 ILE 100 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.76 3k1iD1 ALA 101 H 0.01 0.17 0.11 -0.55 8.40 8.14 3k1iD1 ALA 101 HA -0.05 0.28 0.85 -0.75 4.34 4.66 3k1iD1 ALA 101 HB3 -0.02 -0.02 0.00 -0.04 1.41 1.33 3k1iD1 ILE 102 H -0.06 0.84 0.19 -0.55 8.25 8.67 3k1iD1 ILE 102 HA 0.01 0.12 0.93 -0.75 4.18 4.49 3k1iD1 ILE 102 HB 0.26 0.00 0.08 -0.04 1.89 2.19 3k1iD1 ILE 102 HG12 0.08 0.08 -0.31 -0.04 1.49 1.29 3k1iD1 ILE 102 HG13 0.20 -0.04 -0.65 -0.04 1.21 0.68 3k1iD1 ILE 102 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.76 3k1iD1 ILE 102 HD13 0.22 -0.00 -0.11 -0.04 0.88 0.95 3k1iD1 ASN 103 H -0.00 0.15 0.05 -0.55 8.53 8.18 3k1iD1 ASN 103 HA -0.00 0.02 0.35 -0.75 4.76 4.37 3k1iD1 ASN 103 HB2 -0.02 0.17 -0.08 -0.04 2.88 2.91 3k1iD1 ASN 103 HB3 -0.01 -0.00 0.29 -0.04 2.79 3.02 3k1iD1 ASN 103 HD21 -0.01 0.09 0.00 -0.04 7.03 7.07 3k1iD1 ASN 103 HD22 -0.02 -0.06 -0.12 -0.04 7.74 7.49 3k1iD1 ASP 104 H -0.02 0.08 -0.07 -0.55 8.40 7.84 3k1iD1 ASP 104 HA -0.03 -0.01 0.27 -0.75 4.63 4.11 3k1iD1 ASP 104 HB2 -0.03 0.31 0.22 -0.04 2.71 3.17 3k1iD1 ASP 104 HB3 -0.03 -0.03 0.07 -0.04 2.70 2.68 3k1iD1 GLU 105 H -0.09 0.30 -1.09 -0.55 8.60 7.18 3k1iD1 GLU 105 HA -0.20 0.09 0.61 -0.75 4.29 4.04 3k1iD1 GLU 105 HB2 -0.17 0.28 0.06 -0.04 2.09 2.22 3k1iD1 GLU 105 HB3 -0.82 -0.01 -0.13 -0.04 1.99 0.99 3k1iD1 GLU 105 HG2 -0.11 -0.03 -0.02 -0.04 2.34 2.14 3k1iD1 GLU 105 HG3 -0.03 0.06 0.02 -0.04 2.34 2.35 3k1iD1 ILE 106 H -0.33 0.19 0.15 -0.55 8.25 7.71 3k1iD1 ILE 106 HA -0.20 0.19 0.93 -0.75 4.18 4.34 3k1iD1 ILE 106 HB -0.13 -0.00 0.11 -0.04 1.89 1.83 3k1iD1 ILE 106 HG12 -0.06 -0.01 -0.16 -0.04 1.49 1.22 3k1iD1 ILE 106 HG13 -0.09 0.02 -0.33 -0.04 1.21 0.76 3k1iD1 ILE 106 HG23 -0.05 -0.02 -0.26 -0.04 0.93 0.56 3k1iD1 ILE 106 HD13 -0.04 -0.00 -0.08 -0.04 0.88 0.72 3k1iD1 PHE 107 H 0.00 0.87 0.33 -0.55 8.34 8.99 3k1iD1 PHE 107 HA 0.02 0.14 1.06 -0.75 4.62 5.09 3k1iD1 PHE 107 HB2 0.04 0.04 0.15 -0.04 3.15 3.34 3k1iD1 PHE 107 HB3 0.03 0.05 0.02 -0.04 3.06 3.11 3k1iD1 PHE 107 HD2 0.06 0.02 -0.02 -0.04 7.28 7.29 3k1iD1 PHE 107 HE2 0.09 0.02 -0.04 -0.04 7.38 7.41 3k1iD1 PHE 107 HZ 0.26 0.00 -0.04 -0.04 7.32 7.51 3k1iD1 SER 108 H 0.14 0.16 0.18 -0.55 8.46 8.40 3k1iD1 SER 108 HA 0.06 0.42 1.14 -0.75 4.49 5.35 3k1iD1 SER 108 HB2 0.04 -0.03 -0.01 -0.04 3.95 3.91 3k1iD1 SER 108 HB3 0.03 -0.04 -0.06 -0.04 3.93 3.83 3k1iD1 MET 109 H 0.02 0.51 0.27 -0.55 8.47 8.72 3k1iD1 MET 109 HA 0.01 -0.01 0.25 -0.75 4.52 4.01 3k1iD1 MET 109 HB2 -0.02 -0.03 0.17 -0.04 2.15 2.23 3k1iD1 MET 109 HB3 -0.01 0.14 -0.11 -0.04 2.03 2.02 3k1iD1 MET 109 HG2 -0.04 0.03 -0.07 -0.04 2.63 2.50 3k1iD1 MET 109 HG3 -0.05 -0.02 -0.43 -0.04 2.56 2.01 3k1iD1 MET 109 HE3 -0.10 0.01 -0.06 -0.04 2.10 1.92 3k1iD1 ILE 110 H 0.01 0.22 0.16 -0.55 8.25 8.09 3k1iD1 ILE 110 HA -0.00 0.43 0.92 -0.75 4.18 4.78 3k1iD1 ILE 110 HB 0.03 -0.01 -0.27 -0.04 1.89 1.60 3k1iD1 ILE 110 HG12 0.07 -0.06 -0.36 -0.04 1.49 1.10 3k1iD1 ILE 110 HG13 0.04 0.00 -0.34 -0.04 1.21 0.87 3k1iD1 ILE 110 HG23 0.05 -0.01 -0.03 -0.04 0.93 0.90 3k1iD1 ILE 110 HD13 0.06 -0.00 -0.22 -0.04 0.88 0.67 3k1iD1 VAL 111 H -0.03 0.33 0.14 -0.55 8.24 8.13 3k1iD1 VAL 111 HA 0.10 0.21 0.98 -0.75 4.13 4.66 3k1iD1 VAL 111 HB -0.25 0.01 0.23 -0.04 2.12 2.06 3k1iD1 VAL 111 HG13 0.12 0.04 -0.02 -0.04 0.97 1.07 3k1iD1 VAL 111 HG23 -0.17 0.02 -0.09 -0.04 0.95 0.67 3k1iD1 VAL 112 H 0.26 0.19 -0.07 -0.55 8.24 8.08 3k1iD1 VAL 112 HA 0.16 -0.03 0.48 -0.75 4.13 3.98 3k1iD1 VAL 112 HB 0.08 0.03 -0.01 -0.04 2.12 2.17 3k1iD1 VAL 112 HG13 0.04 0.03 -0.02 -0.04 0.97 0.99 3k1iD1 VAL 112 HG23 0.09 0.02 -0.00 -0.04 0.95 1.01 3k1iD1 ASN 113 H 0.13 0.10 0.15 -0.55 8.53 8.37 3k1iD1 ASN 113 HA 0.12 0.17 0.47 -0.75 4.76 4.76 3k1iD1 ASN 113 HB2 0.07 0.07 0.15 -0.04 2.88 3.13 3k1iD1 ASN 113 HB3 0.04 -0.03 0.18 -0.04 2.79 2.94 3k1iD1 ASN 113 HD21 -0.04 0.04 -0.02 -0.04 7.03 6.97 3k1iD1 ASN 113 HD22 0.01 0.05 0.00 -0.04 7.74 7.76 3k1iD1 PRO 114 HA 0.22 0.06 0.17 -0.51 4.44 4.39 3k1iD1 PRO 114 HB2 0.69 0.02 0.04 -0.04 2.28 2.99 3k1iD1 PRO 114 HB3 0.37 0.06 0.09 -0.04 2.02 2.51 3k1iD1 PRO 114 HG2 0.12 0.04 -0.07 -0.04 2.03 2.07 3k1iD1 PRO 114 HG3 0.16 0.07 0.04 -0.04 2.03 2.25 3k1iD1 PRO 114 HD2 -0.20 0.04 0.14 -0.04 3.68 3.63 3k1iD1 PRO 114 HD3 0.19 0.25 0.22 -0.04 3.65 4.27 3k1iD1 LEU 115 H 0.02 0.10 -0.78 -0.55 8.37 7.16 3k1iD1 LEU 115 HA -0.09 0.14 0.34 -0.75 4.35 3.99 3k1iD1 LEU 115 HB2 -0.04 0.02 -0.07 -0.04 1.64 1.52 3k1iD1 LEU 115 HB3 -0.07 0.03 0.05 -0.04 1.64 1.61 3k1iD1 LEU 115 HG -0.08 -0.05 -0.08 -0.04 1.64 1.39 3k1iD1 LEU 115 HD13 -0.06 0.02 -0.01 -0.04 0.93 0.84 3k1iD1 LEU 115 HD23 -0.06 0.05 -0.27 -0.04 0.89 0.57 3k1iD1 ASP 116 H 0.01 0.37 -0.22 -0.55 8.40 8.02 3k1iD1 ASP 116 HA -0.03 0.08 0.49 -0.75 4.63 4.42 3k1iD1 ASP 116 HB2 -0.02 0.02 -0.05 -0.04 2.71 2.62 3k1iD1 ASP 116 HB3 -0.02 -0.01 0.05 -0.04 2.70 2.68 3k1iD1 LEU 117 H 0.02 0.31 -0.46 -0.55 8.37 7.69 3k1iD1 LEU 117 HA -0.02 0.11 0.76 -0.75 4.35 4.44 3k1iD1 LEU 117 HB2 0.14 -0.04 0.03 -0.04 1.64 1.73 3k1iD1 LEU 117 HB3 0.03 -0.00 -0.06 -0.04 1.64 1.57 3k1iD1 LEU 117 HG 0.16 0.16 -0.05 -0.04 1.64 1.87 3k1iD1 LEU 117 HD13 0.14 -0.02 -0.11 -0.04 0.93 0.90 3k1iD1 LEU 117 HD23 -0.08 -0.02 -0.15 -0.04 0.89 0.59 3k1iD1 LEU 118 H -0.14 0.33 -0.40 -0.55 8.37 7.62 3k1iD1 LEU 118 HA -0.59 0.15 0.50 -0.75 4.35 3.66 3k1iD1 LEU 118 HB2 -0.16 0.01 0.03 -0.04 1.64 1.48 3k1iD1 LEU 118 HB3 -0.23 0.00 -0.01 -0.04 1.64 1.36 3k1iD1 LEU 118 HG -0.22 0.07 0.05 -0.04 1.64 1.50 3k1iD1 LEU 118 HD13 -0.12 -0.01 0.03 -0.04 0.93 0.79 3k1iD1 LEU 118 HD23 -0.51 -0.00 -0.06 -0.04 0.89 0.28 3k1iD1 GLU 119 H -0.09 0.10 -0.14 -0.55 8.60 7.93 3k1iD1 GLU 119 HA -0.07 0.13 0.34 -0.75 4.29 3.94 3k1iD1 GLU 119 HB2 -0.03 -0.01 0.02 -0.04 2.09 2.02 3k1iD1 GLU 119 HB3 -0.04 0.04 0.06 -0.04 1.99 2.01 3k1iD1 GLU 119 HG2 -0.06 -0.02 0.08 -0.04 2.34 2.31 3k1iD1 GLU 119 HG3 -0.04 0.04 0.04 -0.04 2.34 2.34 3k1iD1 ASN 120 H -0.03 0.08 -0.21 -0.55 8.53 7.83 3k1iD1 ASN 120 HA 0.00 0.17 0.70 -0.75 4.76 4.88 3k1iD1 ASN 120 HB2 0.00 0.06 0.10 -0.04 2.88 3.01 3k1iD1 ASN 120 HB3 0.03 0.01 0.20 -0.04 2.79 2.99 3k1iD1 ASN 120 HD21 0.01 0.04 0.03 -0.04 7.03 7.08 3k1iD1 ASN 120 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 3k1iD1 VAL 121 H -0.00 0.49 -0.17 -0.55 8.24 8.01 3k1iD1 VAL 121 HA 0.08 0.16 0.12 -0.75 4.13 3.73 3k1iD1 VAL 121 HB 0.02 -0.07 0.04 -0.04 2.12 2.07 3k1iD1 VAL 121 HG13 0.05 -0.01 0.14 -0.04 0.97 1.11 3k1iD1 VAL 121 HG23 -0.04 0.10 0.08 -0.04 0.95 1.05 3k1iD1 GLY 122 H 0.06 -0.02 -0.96 -0.55 8.43 6.96 3k1iD1 GLY 122 HA2 0.06 0.12 0.66 -0.51 4.01 4.34 3k1iD1 GLY 122 HA3 0.05 0.05 0.26 -0.51 4.01 3.86 3k1iD1 GLU 123 H 0.07 0.21 0.15 -0.55 8.60 8.48 3k1iD1 GLU 123 HA 0.08 0.06 0.56 -0.75 4.29 4.23 3k1iD1 GLU 123 HB2 0.07 0.06 0.17 -0.04 2.09 2.35 3k1iD1 GLU 123 HB3 0.06 0.01 0.02 -0.04 1.99 2.04 3k1iD1 GLU 123 HG2 0.04 0.02 0.07 -0.04 2.34 2.43 3k1iD1 GLU 123 HG3 0.04 -0.04 0.07 -0.04 2.34 2.37 3k1iD1 PHE 124 H 0.24 0.22 -0.55 -0.55 8.34 7.69 3k1iD1 PHE 124 HA 0.10 0.06 0.49 -0.75 4.62 4.51 3k1iD1 PHE 124 HB2 0.02 0.42 -0.02 -0.04 3.15 3.54 3k1iD1 PHE 124 HB3 0.01 0.01 -0.02 -0.04 3.06 3.02 3k1iD1 PHE 124 HD2 0.02 0.00 -0.02 -0.04 7.28 7.24 3k1iD1 PHE 124 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.27 3k1iD1 PHE 124 HZ 0.02 -0.02 -0.11 -0.04 7.32 7.18 3k1iD1 GLN 125 H 0.11 0.42 0.02 -0.55 8.47 8.48 3k1iD1 GLN 125 HA -0.15 0.07 0.50 -0.75 4.36 4.02 3k1iD1 GLN 125 HB2 0.02 0.03 0.19 -0.04 2.15 2.35 3k1iD1 GLN 125 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 3k1iD1 GLN 125 HG2 -0.54 0.03 0.07 -0.04 2.40 1.92 3k1iD1 GLN 125 HG3 0.01 0.16 0.17 -0.04 2.39 2.69 3k1iD1 GLN 125 HE21 -0.15 -0.06 0.03 -0.04 6.97 6.74 3k1iD1 GLN 125 HE22 -0.50 0.00 0.02 -0.04 7.69 7.17 3k1iD1 ALA 126 H 0.09 0.32 -0.33 -0.55 8.40 7.94 3k1iD1 ALA 126 HA 0.09 0.05 0.43 -0.75 4.34 4.16 3k1iD1 ALA 126 HB3 0.08 0.02 0.05 -0.04 1.41 1.52 3k1iD1 TYR 127 H 0.16 0.33 -0.28 -0.55 8.29 7.95 3k1iD1 TYR 127 HA 0.00 0.02 0.56 -0.75 4.56 4.39 3k1iD1 TYR 127 HB2 0.03 0.09 0.16 -0.04 3.06 3.31 3k1iD1 TYR 127 HB3 -0.00 0.11 0.18 -0.04 2.98 3.22 3k1iD1 TYR 127 HD2 0.04 0.02 -0.00 -0.04 7.15 7.16 3k1iD1 TYR 127 HE2 0.06 0.09 -0.01 -0.04 6.85 6.95 3k1iD1 LEU 128 H -0.05 0.49 -0.06 -0.55 8.37 8.20 3k1iD1 LEU 128 HA -0.17 0.02 0.50 -0.75 4.35 3.94 3k1iD1 LEU 128 HB2 0.12 0.08 0.20 -0.04 1.64 2.00 3k1iD1 LEU 128 HB3 -0.02 0.07 0.11 -0.04 1.64 1.75 3k1iD1 LEU 128 HG -0.36 0.13 0.12 -0.04 1.64 1.48 3k1iD1 LEU 128 HD13 -0.38 -0.01 -0.09 -0.04 0.93 0.40 3k1iD1 LEU 128 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.88 3k1iD1 GLU 129 H -0.03 0.55 -0.11 -0.55 8.60 8.46 3k1iD1 GLU 129 HA -0.26 0.00 0.27 -0.75 4.29 3.54 3k1iD1 GLU 129 HB2 -0.24 0.04 0.13 -0.04 2.09 1.99 3k1iD1 GLU 129 HB3 -0.04 0.07 0.14 -0.04 1.99 2.12 3k1iD1 GLU 129 HG2 -0.10 -0.00 -0.16 -0.04 2.34 2.04 3k1iD1 GLU 129 HG3 -0.22 -0.03 0.04 -0.04 2.34 2.10 3k1iD1 GLU 130 H -0.09 0.48 -0.24 -0.55 8.60 8.20 3k1iD1 GLU 130 HA -0.09 0.06 0.68 -0.75 4.29 4.19 3k1iD1 GLU 130 HB2 -0.04 -0.06 0.08 -0.04 2.09 2.03 3k1iD1 GLU 130 HB3 -0.02 0.02 0.12 -0.04 1.99 2.06 3k1iD1 GLU 130 HG2 -0.01 0.14 0.35 -0.04 2.34 2.77 3k1iD1 GLU 130 HG3 -0.18 0.05 0.11 -0.04 2.34 2.28 3k1iD1 LYS 131 H -0.29 0.75 0.07 -0.55 8.42 8.40 3k1iD1 LYS 131 HA -0.19 0.00 0.61 -0.75 4.32 3.99 3k1iD1 LYS 131 HB2 -0.40 0.15 0.25 -0.04 1.87 1.83 3k1iD1 LYS 131 HB3 -0.25 -0.05 0.03 -0.04 1.79 1.47 3k1iD1 LYS 131 HG2 -1.06 0.06 0.11 -0.04 1.46 0.53 3k1iD1 LYS 131 HG3 -0.67 -0.06 0.08 -0.04 1.46 0.77 3k1iD1 LYS 131 HD2 -0.16 0.01 0.08 -0.04 1.69 1.58 3k1iD1 LYS 131 HD3 -0.18 -0.04 0.07 -0.04 1.68 1.49 3k1iD1 LYS 131 HE2 0.07 -0.03 0.06 -0.04 2.99 3.04 3k1iD1 LYS 131 HE3 0.09 -0.06 0.16 -0.04 2.99 3.15 3k1iD1 LEU 132 H -0.19 1.21 0.12 -0.55 8.37 8.97 3k1iD1 LEU 132 HA -0.13 -0.00 0.42 -0.75 4.35 3.89 3k1iD1 LEU 132 HB2 -0.19 0.30 -0.07 -0.04 1.64 1.65 3k1iD1 LEU 132 HB3 -0.18 0.04 -0.07 -0.04 1.64 1.39 3k1iD1 LEU 132 HG -0.15 -0.04 -0.02 -0.04 1.64 1.39 3k1iD1 LEU 132 HD13 -0.09 0.01 0.00 -0.04 0.93 0.80 3k1iD1 LEU 132 HD23 -0.24 -0.02 -0.14 -0.04 0.89 0.44 3k1iD1 ASN 133 H -0.13 0.27 -0.63 -0.55 8.53 7.49 3k1iD1 ASN 133 HA -0.10 0.04 0.64 -0.75 4.76 4.58 3k1iD1 ASN 133 HB2 -0.10 0.14 0.19 -0.04 2.88 3.07 3k1iD1 ASN 133 HB3 -0.08 -0.07 -0.01 -0.04 2.79 2.58 3k1iD1 ASN 133 HD21 -0.08 -0.05 -0.01 -0.04 7.03 6.85 3k1iD1 ASN 133 HD22 -0.07 -0.04 0.01 -0.04 7.74 7.60 3k1iD1 GLU 134 H -0.11 0.51 0.01 -0.55 8.60 8.46 3k1iD1 GLU 134 HA -0.10 0.01 0.55 -0.75 4.29 4.00 3k1iD1 GLU 134 HB2 -0.11 0.15 0.30 -0.04 2.09 2.39 3k1iD1 GLU 134 HB3 -0.09 -0.02 -0.03 -0.04 1.99 1.81 3k1iD1 GLU 134 HG2 -0.08 -0.04 0.10 -0.04 2.34 2.27 3k1iD1 GLU 134 HG3 -0.08 0.09 0.10 -0.04 2.34 2.42 3k1iD1 ILE 135 H -0.11 0.58 -0.18 -0.55 8.25 7.99 3k1iD1 ILE 135 HA -0.08 0.03 0.39 -0.75 4.18 3.77 3k1iD1 ILE 135 HB -0.10 0.16 0.10 -0.04 1.89 2.01 3k1iD1 ILE 135 HG12 -0.10 -0.05 -0.02 -0.04 1.49 1.28 3k1iD1 ILE 135 HG13 -0.12 0.23 0.03 -0.04 1.21 1.31 3k1iD1 ILE 135 HG23 -0.08 -0.01 -0.16 -0.04 0.93 0.64 3k1iD1 ILE 135 HD13 -0.13 0.01 -0.10 -0.04 0.88 0.62 3k1iD1 LYS 136 H -0.09 0.42 -0.16 -0.55 8.42 8.04 3k1iD1 LYS 136 HA -0.06 -0.00 0.31 -0.75 4.32 3.81 3k1iD1 LYS 136 HB2 -0.07 0.10 0.17 -0.04 1.87 2.02 3k1iD1 LYS 136 HB3 -0.07 0.11 0.13 -0.04 1.79 1.91 3k1iD1 LYS 136 HG2 -0.05 -0.07 0.06 -0.04 1.46 1.37 3k1iD1 LYS 136 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.40 3k1iD1 LYS 136 HD2 -0.06 -0.00 -0.01 -0.04 1.69 1.58 3k1iD1 LYS 136 HD3 -0.06 0.04 -0.07 -0.04 1.68 1.55 3k1iD1 LYS 136 HE2 -0.04 -0.00 -0.05 -0.04 2.99 2.85 3k1iD1 LYS 136 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 3k1iD1 GLU 137 H -0.08 0.43 -0.50 -0.55 8.60 7.90 3k1iD1 GLU 137 HA -0.07 0.03 0.45 -0.75 4.29 3.94 3k1iD1 GLU 137 HB2 -0.12 0.15 0.18 -0.04 2.09 2.26 3k1iD1 GLU 137 HB3 -0.15 -0.06 -0.02 -0.04 1.99 1.71 3k1iD1 GLU 137 HG2 -0.08 0.03 0.02 -0.04 2.34 2.26 3k1iD1 GLU 137 HG3 -0.10 -0.03 -0.02 -0.04 2.34 2.15 3k1iD1 LEU 138 H -0.08 0.54 -0.06 -0.55 8.37 8.22 3k1iD1 LEU 138 HA -0.11 0.03 0.45 -0.75 4.35 3.96 3k1iD1 LEU 138 HB2 -0.09 0.14 0.11 -0.04 1.64 1.76 3k1iD1 LEU 138 HB3 -0.05 0.05 0.08 -0.04 1.64 1.68 3k1iD1 LEU 138 HG 0.01 -0.04 -0.12 -0.04 1.64 1.45 3k1iD1 LEU 138 HD13 -0.18 -0.02 0.01 -0.04 0.93 0.69 3k1iD1 LEU 138 HD23 0.01 0.01 -0.18 -0.04 0.89 0.70 3k1iD1 LEU 139 H -0.04 0.67 -0.04 -0.55 8.37 8.40 3k1iD1 LEU 139 HA -0.01 0.02 0.42 -0.75 4.35 4.02 3k1iD1 LEU 139 HB2 -0.04 0.08 0.07 -0.04 1.64 1.72 3k1iD1 LEU 139 HB3 -0.03 -0.05 -0.06 -0.04 1.64 1.46 3k1iD1 LEU 139 HG -0.05 0.17 -0.04 -0.04 1.64 1.68 3k1iD1 LEU 139 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 3k1iD1 LEU 139 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.74 3k1iD1 GLY 140 H -0.02 0.54 -0.22 -0.55 8.43 8.19 3k1iD1 GLY 140 HA2 0.00 -0.02 0.37 -0.51 4.01 3.85 3k1iD1 GLY 140 HA3 -0.00 0.10 0.30 -0.51 4.01 3.91 3k1iD1 TYR 141 H 0.09 0.38 -0.52 -0.55 8.29 7.69 3k1iD1 TYR 141 HA -0.05 0.00 0.39 -0.75 4.56 4.15 3k1iD1 TYR 141 HB2 -0.15 0.23 0.20 -0.04 3.06 3.29 3k1iD1 TYR 141 HB3 -0.14 0.08 0.10 -0.04 2.98 2.98 3k1iD1 TYR 141 HD2 -0.30 0.00 0.02 -0.04 7.15 6.83 3k1iD1 TYR 141 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.76 3k1iD1 LEU 142 H 0.05 0.45 -0.12 -0.55 8.37 8.20 3k1iD1 LEU 142 HA -0.06 0.00 0.49 -0.75 4.35 4.03 3k1iD1 LEU 142 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 3k1iD1 LEU 142 HB3 0.01 0.19 0.18 -0.04 1.64 1.98 3k1iD1 LEU 142 HG -0.01 0.01 -0.24 -0.04 1.64 1.36 3k1iD1 LEU 142 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 3k1iD1 LEU 142 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 3k1iD1 SER 143 H 0.00 0.45 -0.18 -0.55 8.46 8.19 3k1iD1 SER 143 HA -0.01 0.01 0.40 -0.75 4.49 4.14 3k1iD1 SER 143 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.91 3k1iD1 SER 143 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.88 3k1iD1 GLU 144 H -0.00 0.35 -0.29 -0.55 8.60 8.11 3k1iD1 GLU 144 HA -0.00 0.05 0.53 -0.75 4.29 4.12 3k1iD1 GLU 144 HB2 0.02 0.15 0.17 -0.04 2.09 2.39 3k1iD1 GLU 144 HB3 -0.00 -0.04 -0.03 -0.04 1.99 1.87 3k1iD1 GLU 144 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 3k1iD1 GLU 144 HG3 0.02 -0.00 0.03 -0.04 2.34 2.35 3k1iD1 SER 145 H -0.07 0.30 -0.22 -0.55 8.46 7.93 3k1iD1 SER 145 HA -0.05 -0.01 0.33 -0.75 4.49 4.01 3k1iD1 SER 145 HB2 -0.06 0.11 0.04 -0.04 3.95 4.01 3k1iD1 SER 145 HB3 -0.07 -0.12 0.06 -0.04 3.93 3.76 3k1iD1 LEU 146 H -0.01 0.24 -0.50 -0.55 8.37 7.55 3k1iD1 LEU 146 HA 0.02 0.06 0.50 -0.75 4.35 4.18 3k1iD1 LEU 146 HB2 0.00 0.17 0.08 -0.04 1.64 1.84 3k1iD1 LEU 146 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 3k1iD1 LEU 146 HG 0.00 0.08 -0.05 -0.04 1.64 1.63 3k1iD1 LEU 146 HD13 -0.00 -0.04 -0.07 -0.04 0.93 0.78 3k1iD1 LEU 146 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.84