============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 11 1.000 54.372 15.031 44.286 -99.200 -91.000 PHE 23 1.000 45.289 -1.682 37.042 -99.200 -91.000 PHE 29 1.000 40.463 -5.149 28.698 -99.200 -91.000 HIS 51 0.900 40.072 3.111 50.691 -99.200 -91.000 HIS 52 0.900 46.716 -0.515 53.088 -99.200 -91.000 PHE 53 1.000 50.618 5.476 49.955 -99.200 -91.000 HIS 75 0.900 44.320 17.635 41.538 -99.200 -91.000 HIS 79 0.900 43.300 13.321 40.148 -99.200 -91.000 PHE 92 1.000 28.084 3.426 33.359 -99.200 -91.000 TYR 96 0.840 28.349 -1.643 28.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k1sD1 SER -2 HA 0.02 0.01 0.15 -0.75 4.49 3.91 3k1sD1 SER -2 HB2 0.02 -0.01 0.04 -0.04 3.95 3.96 3k1sD1 SER -2 HB3 0.02 -0.06 -0.04 -0.04 3.93 3.81 3k1sD1 ASN -1 H 0.06 0.17 0.06 -0.55 8.53 8.28 3k1sD1 ASN -1 HA 0.03 -0.06 0.32 -0.75 4.76 4.29 3k1sD1 ASN -1 HB2 0.07 0.02 0.13 -0.04 2.88 3.06 3k1sD1 ASN -1 HB3 0.04 0.03 -0.10 -0.04 2.79 2.72 3k1sD1 ASN -1 HD21 0.03 -0.03 0.08 -0.04 7.03 7.08 3k1sD1 ASN -1 HD22 0.06 0.03 0.06 -0.04 7.74 7.86 3k1sD1 ALA 0 H 0.01 0.06 0.12 -0.55 8.40 8.05 3k1sD1 ALA 0 HA 0.01 0.18 0.49 -0.75 4.34 4.26 3k1sD1 ALA 0 HB3 0.01 0.01 0.12 -0.04 1.41 1.50 3k1sD1 THR 3 HA 0.03 -0.01 0.23 -0.75 4.39 3.89 3k1sD1 THR 3 HB 0.02 0.05 -0.05 -0.04 4.32 4.30 3k1sD1 THR 3 HG23 0.02 0.01 0.04 -0.04 1.22 1.26 3k1sD1 THR 4 H 0.03 0.20 0.13 -0.55 8.28 8.09 3k1sD1 THR 4 HA 0.04 -0.02 0.99 -0.75 4.39 4.64 3k1sD1 THR 4 HB 0.03 0.04 0.08 -0.04 4.32 4.43 3k1sD1 THR 4 HG23 0.02 0.01 0.07 -0.04 1.22 1.29 3k1sD1 ALA 5 H 0.03 0.16 0.03 -0.55 8.40 8.07 3k1sD1 ALA 5 HA 0.05 0.10 0.58 -0.75 4.34 4.31 3k1sD1 ALA 5 HB3 0.05 0.04 0.20 -0.04 1.41 1.65 3k1sD1 GLU 6 H 0.05 0.99 0.23 -0.55 8.60 9.32 3k1sD1 GLU 6 HA 0.01 -0.02 0.56 -0.75 4.29 4.09 3k1sD1 GLU 6 HB2 0.04 -0.10 0.15 -0.04 2.09 2.13 3k1sD1 GLU 6 HB3 0.09 0.31 0.22 -0.04 1.99 2.57 3k1sD1 GLU 6 HG2 0.04 -0.06 0.17 -0.04 2.34 2.45 3k1sD1 GLU 6 HG3 -0.02 -0.13 0.12 -0.04 2.34 2.26 3k1sD1 GLN 7 H 0.07 -0.20 -1.14 -0.55 8.47 6.65 3k1sD1 GLN 7 HA 0.20 0.12 0.42 -0.75 4.36 4.35 3k1sD1 GLN 7 HB2 0.07 -0.01 0.06 -0.04 2.15 2.23 3k1sD1 GLN 7 HB3 0.06 0.03 0.01 -0.04 2.02 2.09 3k1sD1 GLN 7 HG2 0.06 0.08 -0.03 -0.04 2.40 2.47 3k1sD1 GLN 7 HG3 0.07 -0.07 0.03 -0.04 2.39 2.37 3k1sD1 GLN 7 HE21 0.04 0.03 -0.00 -0.04 6.97 7.00 3k1sD1 GLN 7 HE22 0.04 0.01 -0.01 -0.04 7.69 7.69 3k1sD1 ILE 8 H 0.04 0.33 0.01 -0.55 8.25 8.08 3k1sD1 ILE 8 HA -0.13 0.03 0.40 -0.75 4.18 3.73 3k1sD1 ILE 8 HB 0.03 0.09 0.15 -0.04 1.89 2.12 3k1sD1 ILE 8 HG12 0.27 0.00 0.08 -0.04 1.49 1.81 3k1sD1 ILE 8 HG13 0.11 -0.06 0.12 -0.04 1.21 1.34 3k1sD1 ILE 8 HG23 0.08 0.00 -0.11 -0.04 0.93 0.86 3k1sD1 ILE 8 HD13 0.12 0.03 0.05 -0.04 0.88 1.03 3k1sD1 PRO 9 HA -0.10 0.04 0.43 -0.51 4.44 4.30 3k1sD1 PRO 9 HB2 -0.34 0.12 -0.03 -0.04 2.28 1.99 3k1sD1 PRO 9 HB3 -0.17 0.01 -0.17 -0.04 2.02 1.65 3k1sD1 PRO 9 HG2 -0.09 0.04 0.03 -0.04 2.03 1.97 3k1sD1 PRO 9 HG3 -0.06 -0.00 0.04 -0.04 2.03 1.97 3k1sD1 PRO 9 HD2 -0.02 0.08 -0.62 -0.04 3.68 3.08 3k1sD1 PRO 9 HD3 -0.02 0.12 0.07 -0.04 3.65 3.78 3k1sD1 PHE 10 H -0.05 0.33 -0.22 -0.55 8.34 7.84 3k1sD1 PHE 10 HA -0.06 0.03 0.52 -0.75 4.62 4.36 3k1sD1 PHE 10 HB2 -0.07 0.15 0.17 -0.04 3.15 3.36 3k1sD1 PHE 10 HB3 -0.06 -0.02 0.02 -0.04 3.06 2.96 3k1sD1 PHE 10 HD2 -0.03 0.03 0.06 -0.04 7.28 7.31 3k1sD1 PHE 10 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.34 3k1sD1 PHE 10 HZ -0.01 0.02 0.01 -0.04 7.32 7.31 3k1sD1 GLN 11 H -0.11 0.47 -0.09 -0.55 8.47 8.20 3k1sD1 GLN 11 HA -0.21 0.02 0.47 -0.75 4.36 3.88 3k1sD1 GLN 11 HB2 -1.00 0.07 0.20 -0.04 2.15 1.38 3k1sD1 GLN 11 HB3 -1.61 -0.03 0.05 -0.04 2.02 0.39 3k1sD1 GLN 11 HG2 -0.14 0.20 0.03 -0.04 2.40 2.45 3k1sD1 GLN 11 HG3 -0.24 -0.08 -0.08 -0.04 2.39 1.96 3k1sD1 GLN 11 HE21 0.08 0.01 -0.01 -0.04 6.97 7.01 3k1sD1 GLN 11 HE22 0.09 -0.03 -0.04 -0.04 7.69 7.67 3k1sD1 LEU 12 H -0.26 0.76 0.01 -0.55 8.37 8.33 3k1sD1 LEU 12 HA -0.09 0.01 0.51 -0.75 4.35 4.03 3k1sD1 LEU 12 HB2 -0.09 0.08 0.16 -0.04 1.64 1.75 3k1sD1 LEU 12 HB3 -0.05 0.05 -0.07 -0.04 1.64 1.53 3k1sD1 LEU 12 HG -0.02 -0.01 -0.03 -0.04 1.64 1.54 3k1sD1 LEU 12 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.72 3k1sD1 LEU 12 HD23 0.07 -0.02 0.05 -0.04 0.89 0.94 3k1sD1 ILE 13 H -0.08 0.50 -0.13 -0.55 8.25 7.99 3k1sD1 ILE 13 HA -0.10 0.03 0.43 -0.75 4.18 3.79 3k1sD1 ILE 13 HB -0.01 0.09 0.21 -0.04 1.89 2.14 3k1sD1 ILE 13 HG12 -0.01 -0.02 0.04 -0.04 1.49 1.45 3k1sD1 ILE 13 HG13 -0.06 0.14 0.14 -0.04 1.21 1.39 3k1sD1 ILE 13 HG23 -0.11 -0.01 -0.08 -0.04 0.93 0.69 3k1sD1 ILE 13 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.79 3k1sD1 LEU 14 H -0.04 0.54 -0.10 -0.55 8.37 8.23 3k1sD1 LEU 14 HA -0.04 0.02 0.47 -0.75 4.35 4.05 3k1sD1 LEU 14 HB2 -0.01 0.05 0.16 -0.04 1.64 1.79 3k1sD1 LEU 14 HB3 -0.04 0.10 0.21 -0.04 1.64 1.88 3k1sD1 LEU 14 HG 0.00 -0.02 -0.16 -0.04 1.64 1.43 3k1sD1 LEU 14 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 3k1sD1 LEU 14 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 3k1sD1 ASN 15 H -0.03 0.58 -0.02 -0.55 8.53 8.51 3k1sD1 ASN 15 HA 0.05 0.02 0.42 -0.75 4.76 4.49 3k1sD1 ASN 15 HB2 0.09 0.08 0.15 -0.04 2.88 3.16 3k1sD1 ASN 15 HB3 0.12 0.06 0.08 -0.04 2.79 3.01 3k1sD1 ASN 15 HD21 0.18 -0.07 0.02 -0.04 7.03 7.12 3k1sD1 ASN 15 HD22 -0.01 0.55 0.17 -0.04 7.74 8.41 3k1sD1 SER 16 H -0.02 0.56 -0.20 -0.55 8.46 8.25 3k1sD1 SER 16 HA 0.01 0.02 0.55 -0.75 4.49 4.31 3k1sD1 SER 16 HB2 -0.05 0.06 0.04 -0.04 3.95 3.96 3k1sD1 SER 16 HB3 -0.00 0.06 -0.22 -0.04 3.93 3.73 3k1sD1 GLY 17 H -0.09 0.57 -0.11 -0.55 8.43 8.26 3k1sD1 GLY 17 HA2 -0.11 0.01 0.43 -0.51 4.01 3.84 3k1sD1 GLY 17 HA3 -0.12 0.10 0.36 -0.51 4.01 3.84 3k1sD1 ASN 18 H -0.06 0.50 -0.11 -0.55 8.53 8.30 3k1sD1 ASN 18 HA -0.25 0.02 0.45 -0.75 4.76 4.23 3k1sD1 ASN 18 HB2 -0.01 0.08 0.14 -0.04 2.88 3.05 3k1sD1 ASN 18 HB3 -0.18 -0.03 0.03 -0.04 2.79 2.57 3k1sD1 ASN 18 HD21 -0.03 -0.05 -0.01 -0.04 7.03 6.91 3k1sD1 ASN 18 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 3k1sD1 ALA 19 H 0.04 0.48 -0.18 -0.55 8.40 8.18 3k1sD1 ALA 19 HA 0.26 -0.02 0.55 -0.75 4.34 4.38 3k1sD1 ALA 19 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 3k1sD1 ARG 20 H 0.00 0.63 -0.16 -0.55 8.46 8.38 3k1sD1 ARG 20 HA 0.04 -0.02 0.48 -0.75 4.34 4.09 3k1sD1 ARG 20 HB2 0.01 0.01 0.14 -0.04 1.90 2.03 3k1sD1 ARG 20 HB3 -0.02 0.12 0.16 -0.04 1.80 2.02 3k1sD1 ARG 20 HG2 0.01 -0.00 -0.10 -0.04 1.67 1.54 3k1sD1 ARG 20 HG3 0.03 -0.05 0.03 -0.04 1.67 1.64 3k1sD1 ARG 20 HD2 0.05 -0.00 -0.07 -0.04 3.22 3.16 3k1sD1 ARG 20 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 3k1sD1 SER 21 H -0.08 0.55 -0.03 -0.55 8.46 8.34 3k1sD1 SER 21 HA -0.06 0.01 0.48 -0.75 4.49 4.17 3k1sD1 SER 21 HB2 -0.28 0.03 0.18 -0.04 3.95 3.85 3k1sD1 SER 21 HB3 -0.19 -0.05 0.04 -0.04 3.93 3.69 3k1sD1 PHE 22 H -0.07 0.64 -0.06 -0.55 8.34 8.29 3k1sD1 PHE 22 HA 0.02 -0.03 0.50 -0.75 4.62 4.36 3k1sD1 PHE 22 HB2 0.03 0.10 0.22 -0.04 3.15 3.45 3k1sD1 PHE 22 HB3 0.04 0.08 0.06 -0.04 3.06 3.20 3k1sD1 PHE 22 HD2 0.04 -0.02 -0.09 -0.04 7.28 7.17 3k1sD1 PHE 22 HE2 0.04 -0.04 -0.04 -0.04 7.38 7.30 3k1sD1 PHE 22 HZ 0.03 -0.04 -0.02 -0.04 7.32 7.25 3k1sD1 ALA 23 H 0.14 0.47 -0.19 -0.55 8.40 8.28 3k1sD1 ALA 23 HA 0.11 -0.01 0.30 -0.75 4.34 3.99 3k1sD1 ALA 23 HB3 0.08 0.02 0.11 -0.04 1.41 1.59 3k1sD1 GLU 25 HA -0.26 -0.12 0.36 -0.75 4.29 3.51 3k1sD1 GLU 25 HB2 0.07 0.14 0.21 -0.04 2.09 2.46 3k1sD1 GLU 25 HB3 -0.19 -0.10 -0.01 -0.04 1.99 1.65 3k1sD1 GLU 25 HG2 -0.15 -0.10 0.06 -0.04 2.34 2.11 3k1sD1 GLU 25 HG3 -0.10 0.05 0.15 -0.04 2.34 2.39 3k1sD1 ALA 26 H 0.08 0.78 -0.55 -0.55 8.40 8.16 3k1sD1 ALA 26 HA 0.30 -0.06 0.52 -0.75 4.34 4.34 3k1sD1 ALA 26 HB3 0.12 0.03 0.18 -0.04 1.41 1.70 3k1sD1 LEU 27 H 0.02 0.67 0.34 -0.55 8.37 8.85 3k1sD1 LEU 27 HA 0.04 0.00 0.47 -0.75 4.35 4.10 3k1sD1 LEU 27 HB2 0.06 0.10 0.17 -0.04 1.64 1.92 3k1sD1 LEU 27 HB3 -0.03 0.02 0.04 -0.04 1.64 1.64 3k1sD1 LEU 27 HG -0.09 -0.02 -0.13 -0.04 1.64 1.37 3k1sD1 LEU 27 HD13 0.09 -0.02 0.04 -0.04 0.93 1.00 3k1sD1 LEU 27 HD23 -0.08 -0.00 0.03 -0.04 0.89 0.80 3k1sD1 GLN 28 H -0.12 0.22 -0.21 -0.55 8.47 7.81 3k1sD1 GLN 28 HA -0.14 0.02 0.47 -0.75 4.36 3.96 3k1sD1 GLN 28 HB2 -0.15 -0.02 0.08 -0.04 2.15 2.02 3k1sD1 GLN 28 HB3 -0.28 0.16 0.14 -0.04 2.02 2.00 3k1sD1 GLN 28 HG2 -0.16 -0.01 -0.01 -0.04 2.40 2.18 3k1sD1 GLN 28 HG3 -0.18 0.01 -0.22 -0.04 2.39 1.96 3k1sD1 GLN 28 HE21 -0.07 -0.01 0.00 -0.04 6.97 6.85 3k1sD1 GLN 28 HE22 -0.09 0.01 0.01 -0.04 7.69 7.58 3k1sD1 PHE 29 H -0.15 0.67 -0.07 -0.55 8.34 8.24 3k1sD1 PHE 29 HA -0.04 -0.01 0.52 -0.75 4.62 4.34 3k1sD1 PHE 29 HB2 -0.01 0.17 0.20 -0.04 3.15 3.48 3k1sD1 PHE 29 HB3 -0.01 0.06 0.03 -0.04 3.06 3.10 3k1sD1 PHE 29 HD2 0.00 -0.00 -0.12 -0.04 7.28 7.12 3k1sD1 PHE 29 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.30 3k1sD1 PHE 29 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 3k1sD1 ALA 30 H 0.06 0.61 -0.09 -0.55 8.40 8.44 3k1sD1 ALA 30 HA 0.01 -0.05 0.40 -0.75 4.34 3.95 3k1sD1 ALA 30 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 3k1sD1 LYS 31 H -0.27 0.48 -0.15 -0.55 8.42 7.92 3k1sD1 LYS 31 HA -0.75 0.01 0.45 -0.75 4.32 3.28 3k1sD1 LYS 31 HB2 -0.20 0.17 0.13 -0.04 1.87 1.93 3k1sD1 LYS 31 HB3 -0.20 -0.05 0.05 -0.04 1.79 1.54 3k1sD1 LYS 31 HG2 -0.74 -0.05 0.05 -0.04 1.46 0.67 3k1sD1 LYS 31 HG3 -0.41 0.23 0.07 -0.04 1.46 1.31 3k1sD1 LYS 31 HD2 -0.13 -0.00 0.01 -0.04 1.69 1.52 3k1sD1 LYS 31 HD3 -0.09 -0.03 0.01 -0.04 1.68 1.52 3k1sD1 LYS 31 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 3k1sD1 LYS 31 HE3 -0.13 -0.00 -0.11 -0.04 2.99 2.71 3k1sD1 GLN 32 H -0.05 0.34 -0.43 -0.55 8.47 7.79 3k1sD1 GLN 32 HA -0.02 0.13 0.76 -0.75 4.36 4.48 3k1sD1 GLN 32 HB2 0.06 0.04 0.13 -0.04 2.15 2.34 3k1sD1 GLN 32 HB3 0.03 -0.06 0.16 -0.04 2.02 2.11 3k1sD1 GLN 32 HG2 -0.01 -0.04 -0.00 -0.04 2.40 2.31 3k1sD1 GLN 32 HG3 -0.03 0.10 -0.02 -0.04 2.39 2.41 3k1sD1 GLN 32 HE21 -0.01 -0.07 -0.07 -0.04 6.97 6.77 3k1sD1 GLN 32 HE22 -0.04 0.17 -0.09 -0.04 7.69 7.69 3k1sD1 GLY 33 H -0.03 0.40 -0.34 -0.55 8.43 7.92 3k1sD1 GLY 33 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 3k1sD1 GLY 33 HA3 0.01 0.07 0.48 -0.51 4.01 4.06 3k1sD1 LYS 34 H 0.03 0.49 -0.18 -0.55 8.42 8.21 3k1sD1 LYS 34 HA -0.03 0.19 0.56 -0.75 4.32 4.28 3k1sD1 LYS 34 HB2 0.06 0.03 0.12 -0.04 1.87 2.03 3k1sD1 LYS 34 HB3 -0.17 -0.11 0.05 -0.04 1.79 1.52 3k1sD1 LYS 34 HG2 -0.02 0.02 -0.06 -0.04 1.46 1.35 3k1sD1 LYS 34 HG3 0.03 0.12 -0.16 -0.04 1.46 1.41 3k1sD1 LYS 34 HD2 0.07 0.02 -0.01 -0.04 1.69 1.74 3k1sD1 LYS 34 HD3 0.21 -0.02 0.02 -0.04 1.68 1.85 3k1sD1 LYS 34 HE2 -0.21 -0.07 -0.00 -0.04 2.99 2.67 3k1sD1 LYS 34 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.91 3k1sD1 ALA 36 HA -0.03 -0.00 0.32 -0.75 4.34 3.87 3k1sD1 ALA 36 HB3 -0.06 0.01 0.03 -0.04 1.41 1.34 3k1sD1 GLU 37 H -0.17 0.19 -0.88 -0.55 8.60 7.20 3k1sD1 GLU 37 HA -0.23 0.03 0.48 -0.75 4.29 3.82 3k1sD1 GLU 37 HB2 -0.69 0.14 0.09 -0.04 2.09 1.59 3k1sD1 GLU 37 HB3 -1.43 -0.01 0.02 -0.04 1.99 0.54 3k1sD1 GLU 37 HG2 -0.54 0.01 -0.00 -0.04 2.34 1.77 3k1sD1 GLU 37 HG3 -0.32 -0.02 -0.02 -0.04 2.34 1.94 3k1sD1 ALA 38 H -0.04 0.56 0.29 -0.55 8.40 8.66 3k1sD1 ALA 38 HA 0.25 0.03 0.58 -0.75 4.34 4.43 3k1sD1 ALA 38 HB3 0.10 -0.01 -0.01 -0.04 1.41 1.46 3k1sD1 ASP 39 H 0.01 0.12 -0.30 -0.55 8.40 7.69 3k1sD1 ASP 39 HA 0.03 0.04 0.36 -0.75 4.63 4.30 3k1sD1 ASP 39 HB2 -0.01 0.13 0.10 -0.04 2.71 2.89 3k1sD1 ASP 39 HB3 -0.00 -0.01 -0.00 -0.04 2.70 2.64 3k1sD1 GLU 40 H -0.03 0.33 -0.23 -0.55 8.60 8.12 3k1sD1 GLU 40 HA -0.04 -0.01 0.39 -0.75 4.29 3.88 3k1sD1 GLU 40 HB2 -0.06 0.12 0.16 -0.04 2.09 2.28 3k1sD1 GLU 40 HB3 -0.05 0.06 0.13 -0.04 1.99 2.10 3k1sD1 GLU 40 HG2 -0.05 -0.04 -0.07 -0.04 2.34 2.14 3k1sD1 GLU 40 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.25 3k1sD1 ALA 41 H 0.05 0.54 -0.11 -0.55 8.40 8.34 3k1sD1 ALA 41 HA -0.05 -0.05 0.29 -0.75 4.34 3.77 3k1sD1 ALA 41 HB3 0.25 0.06 0.16 -0.04 1.41 1.84 3k1sD1 VAL 43 HA -0.03 -0.11 0.36 -0.75 4.13 3.60 3k1sD1 VAL 43 HB -0.06 0.22 0.17 -0.04 2.12 2.40 3k1sD1 VAL 43 HG13 -0.05 -0.04 -0.07 -0.04 0.97 0.77 3k1sD1 VAL 43 HG23 -0.02 0.05 0.09 -0.04 0.95 1.03 3k1sD1 LYS 44 H -0.20 0.58 -0.94 -0.55 8.42 7.32 3k1sD1 LYS 44 HA -0.26 -0.04 0.49 -0.75 4.32 3.75 3k1sD1 LYS 44 HB2 -0.84 0.18 0.15 -0.04 1.87 1.32 3k1sD1 LYS 44 HB3 -1.77 -0.09 0.05 -0.04 1.79 -0.06 3k1sD1 LYS 44 HG2 -0.30 -0.09 0.01 -0.04 1.46 1.04 3k1sD1 LYS 44 HG3 -0.25 0.16 -0.02 -0.04 1.46 1.32 3k1sD1 LYS 44 HD2 -0.26 0.03 -0.07 -0.04 1.69 1.35 3k1sD1 LYS 44 HD3 -0.43 -0.05 -0.01 -0.04 1.68 1.14 3k1sD1 LYS 44 HE2 -0.08 -0.04 -0.03 -0.04 2.99 2.80 3k1sD1 LYS 44 HE3 -0.09 0.03 -0.06 -0.04 2.99 2.83 3k1sD1 ALA 45 H -0.10 0.73 0.35 -0.55 8.40 8.83 3k1sD1 ALA 45 HA 0.25 0.02 0.63 -0.75 4.34 4.49 3k1sD1 ALA 45 HB3 0.13 0.01 0.03 -0.04 1.41 1.54 3k1sD1 LYS 46 H 0.01 0.25 -0.20 -0.55 8.42 7.92 3k1sD1 LYS 46 HA 0.04 0.00 0.46 -0.75 4.32 4.07 3k1sD1 LYS 46 HB2 0.01 0.01 0.10 -0.04 1.87 1.96 3k1sD1 LYS 46 HB3 -0.01 0.27 0.16 -0.04 1.79 2.17 3k1sD1 LYS 46 HG2 -0.00 0.03 -0.01 -0.04 1.46 1.44 3k1sD1 LYS 46 HG3 0.01 -0.08 -0.11 -0.04 1.46 1.24 3k1sD1 LYS 46 HD2 0.02 -0.04 0.04 -0.04 1.69 1.67 3k1sD1 LYS 46 HD3 0.01 0.04 0.02 -0.04 1.68 1.71 3k1sD1 LYS 46 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 3k1sD1 LYS 46 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 3k1sD1 GLU 47 H -0.02 0.50 -0.21 -0.55 8.60 8.32 3k1sD1 GLU 47 HA 0.02 -0.02 0.39 -0.75 4.29 3.94 3k1sD1 GLU 47 HB2 -0.04 0.16 0.21 -0.04 2.09 2.38 3k1sD1 GLU 47 HB3 0.02 -0.07 0.03 -0.04 1.99 1.93 3k1sD1 GLU 47 HG2 -0.00 -0.08 0.03 -0.04 2.34 2.25 3k1sD1 GLU 47 HG3 -0.02 0.15 0.07 -0.04 2.34 2.50 3k1sD1 ALA 48 H 0.09 0.54 -0.10 -0.55 8.40 8.38 3k1sD1 ALA 48 HA 0.13 -0.01 0.55 -0.75 4.34 4.26 3k1sD1 ALA 48 HB3 0.22 0.06 0.16 -0.04 1.41 1.82 3k1sD1 ILE 49 H 0.09 0.59 -0.11 -0.55 8.25 8.26 3k1sD1 ILE 49 HA 0.05 0.00 0.54 -0.75 4.18 4.02 3k1sD1 ILE 49 HB 0.09 0.14 0.21 -0.04 1.89 2.28 3k1sD1 ILE 49 HG12 0.04 -0.06 -0.01 -0.04 1.49 1.42 3k1sD1 ILE 49 HG13 0.08 0.07 0.06 -0.04 1.21 1.38 3k1sD1 ILE 49 HG23 0.16 -0.02 -0.07 -0.04 0.93 0.96 3k1sD1 ILE 49 HD13 0.06 0.00 -0.09 -0.04 0.88 0.82 3k1sD1 ASN 50 H 0.06 0.65 -0.04 -0.55 8.53 8.66 3k1sD1 ASN 50 HA -0.01 -0.02 0.48 -0.75 4.76 4.46 3k1sD1 ASN 50 HB2 0.02 0.16 0.16 -0.04 2.88 3.17 3k1sD1 ASN 50 HB3 -0.08 -0.06 0.03 -0.04 2.79 2.64 3k1sD1 ASN 50 HD21 -0.00 -0.04 -0.07 -0.04 7.03 6.87 3k1sD1 ASN 50 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 3k1sD1 GLU 51 H 0.08 0.48 -0.23 -0.55 8.60 8.38 3k1sD1 GLU 51 HA 0.21 0.00 0.48 -0.75 4.29 4.22 3k1sD1 GLU 51 HB2 0.15 0.16 0.19 -0.04 2.09 2.56 3k1sD1 GLU 51 HB3 0.20 -0.08 0.04 -0.04 1.99 2.11 3k1sD1 GLU 51 HG2 0.11 0.32 0.16 -0.04 2.34 2.89 3k1sD1 GLU 51 HG3 0.12 -0.04 0.04 -0.04 2.34 2.43 3k1sD1 ALA 52 H 0.12 0.65 -0.05 -0.55 8.40 8.58 3k1sD1 ALA 52 HA 0.35 -0.03 0.51 -0.75 4.34 4.42 3k1sD1 ALA 52 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 3k1sD1 HIS 53 H 0.07 0.87 -0.06 -0.55 8.41 8.74 3k1sD1 HIS 53 HA 0.01 -0.07 0.43 -0.75 4.63 4.24 3k1sD1 HIS 53 HB2 -0.16 0.19 0.23 -0.04 3.26 3.48 3k1sD1 HIS 53 HB3 -0.15 -0.05 -0.02 -0.04 3.20 2.93 3k1sD1 HIS 53 HD2 -0.02 -0.09 0.05 -0.04 6.97 6.87 3k1sD1 HIS 53 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 3k1sD1 HIS 54 H -0.07 0.48 -0.31 -0.55 8.41 7.96 3k1sD1 HIS 54 HA -0.03 -0.00 0.43 -0.75 4.63 4.28 3k1sD1 HIS 54 HB2 -0.28 0.24 0.19 -0.04 3.26 3.37 3k1sD1 HIS 54 HB3 -0.25 -0.08 0.04 -0.04 3.20 2.88 3k1sD1 HIS 54 HD2 -0.06 -0.04 0.01 -0.04 6.97 6.83 3k1sD1 HIS 54 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.64 3k1sD1 PHE 55 H 0.10 0.44 -0.20 -0.55 8.34 8.13 3k1sD1 PHE 55 HA 0.07 0.02 0.55 -0.75 4.62 4.51 3k1sD1 PHE 55 HB2 0.04 0.24 0.19 -0.04 3.15 3.57 3k1sD1 PHE 55 HB3 0.04 -0.10 0.03 -0.04 3.06 2.98 3k1sD1 PHE 55 HD2 0.05 0.01 0.05 -0.04 7.28 7.35 3k1sD1 PHE 55 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.34 3k1sD1 PHE 55 HZ 0.05 0.00 -0.01 -0.04 7.32 7.32 3k1sD1 GLN 56 H 0.15 0.49 -0.03 -0.55 8.47 8.53 3k1sD1 GLN 56 HA 0.08 0.00 0.42 -0.75 4.36 4.11 3k1sD1 GLN 56 HB2 0.02 0.00 0.10 -0.04 2.15 2.23 3k1sD1 GLN 56 HB3 0.07 0.00 0.18 -0.04 2.02 2.23 3k1sD1 GLN 56 HG2 0.05 0.00 -0.14 -0.04 2.40 2.27 3k1sD1 GLN 56 HG3 0.02 0.00 0.04 -0.04 2.39 2.41 3k1sD1 GLN 56 HE21 0.16 0.00 -0.00 -0.04 6.97 7.09 3k1sD1 GLN 56 HE22 0.16 0.04 -0.02 -0.04 7.69 7.83 3k1sD1 THR 57 H 0.10 0.69 -0.10 -0.55 8.28 8.42 3k1sD1 THR 57 HA 0.06 0.01 0.40 -0.75 4.39 4.11 3k1sD1 THR 57 HB 0.08 0.13 0.14 -0.04 4.32 4.63 3k1sD1 THR 57 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.17 3k1sD1 GLU 58 H 0.07 0.44 -0.22 -0.55 8.60 8.34 3k1sD1 GLU 58 HA 0.04 0.00 0.39 -0.75 4.29 3.97 3k1sD1 GLU 58 HB2 0.04 0.16 0.22 -0.04 2.09 2.47 3k1sD1 GLU 58 HB3 0.11 0.06 0.17 -0.04 1.99 2.29 3k1sD1 GLU 58 HG2 0.06 -0.04 -0.02 -0.04 2.34 2.29 3k1sD1 GLU 58 HG3 0.03 -0.02 0.08 -0.04 2.34 2.40 3k1sD1 LEU 59 H 0.08 0.47 -0.14 -0.55 8.37 8.23 3k1sD1 LEU 59 HA 0.05 -0.02 0.45 -0.75 4.35 4.08 3k1sD1 LEU 59 HB2 0.05 0.17 0.22 -0.04 1.64 2.05 3k1sD1 LEU 59 HB3 0.04 -0.04 0.00 -0.04 1.64 1.60 3k1sD1 LEU 59 HG 0.08 0.07 0.08 -0.04 1.64 1.82 3k1sD1 LEU 59 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.87 3k1sD1 LEU 59 HD23 0.04 -0.02 0.03 -0.04 0.89 0.90 3k1sD1 ILE 60 H 0.05 0.56 -0.01 -0.55 8.25 8.30 3k1sD1 ILE 60 HA 0.03 0.00 0.39 -0.75 4.18 3.84 3k1sD1 ILE 60 HB 0.04 0.06 0.16 -0.04 1.89 2.10 3k1sD1 ILE 60 HG12 0.03 -0.03 0.03 -0.04 1.49 1.47 3k1sD1 ILE 60 HG13 0.03 0.04 0.09 -0.04 1.21 1.33 3k1sD1 ILE 60 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.83 3k1sD1 ILE 60 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.81 3k1sD1 GLN 61 H 0.03 0.84 -0.04 -0.55 8.47 8.76 3k1sD1 GLN 61 HA 0.02 0.01 0.48 -0.75 4.36 4.12 3k1sD1 GLN 61 HB2 0.02 -0.05 0.08 -0.04 2.15 2.15 3k1sD1 GLN 61 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 3k1sD1 GLN 61 HG2 0.03 0.25 0.25 -0.04 2.40 2.89 3k1sD1 GLN 61 HG3 0.02 -0.04 -0.17 -0.04 2.39 2.16 3k1sD1 GLN 61 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 3k1sD1 GLN 61 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 3k1sD1 SER 62 H 0.03 0.61 -0.08 -0.55 8.46 8.48 3k1sD1 SER 62 HA 0.02 -0.02 0.49 -0.75 4.49 4.22 3k1sD1 SER 62 HB2 0.02 -0.10 0.11 -0.04 3.95 3.94 3k1sD1 SER 62 HB3 0.03 0.02 0.16 -0.04 3.93 4.10 3k1sD1 GLU 63 H 0.02 0.41 -0.19 -0.55 8.60 8.30 3k1sD1 GLU 63 HA 0.01 0.26 0.61 -0.75 4.29 4.42 3k1sD1 GLU 63 HB2 0.02 0.13 0.17 -0.04 2.09 2.37 3k1sD1 GLU 63 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.89 3k1sD1 GLU 63 HG2 0.01 -0.02 0.13 -0.04 2.34 2.43 3k1sD1 GLU 63 HG3 0.02 0.05 0.07 -0.04 2.34 2.44 3k1sD1 ALA 64 H 0.02 0.35 -0.18 -0.55 8.40 8.05 3k1sD1 ALA 64 HA 0.01 0.02 0.41 -0.75 4.34 4.03 3k1sD1 ALA 64 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 3k1sD1 ARG 65 H 0.01 0.32 -0.19 -0.55 8.46 8.05 3k1sD1 ARG 65 HA 0.01 0.05 0.50 -0.75 4.34 4.15 3k1sD1 ARG 65 HB2 0.01 0.04 0.16 -0.04 1.90 2.07 3k1sD1 ARG 65 HB3 0.01 -0.04 -0.01 -0.04 1.80 1.72 3k1sD1 ARG 65 HG2 0.01 -0.01 0.04 -0.04 1.67 1.66 3k1sD1 ARG 65 HG3 0.01 0.10 0.04 -0.04 1.67 1.78 3k1sD1 ARG 65 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 3k1sD1 ARG 65 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.15 3k1sD1 GLY 66 H 0.01 0.10 -0.16 -0.55 8.43 7.84 3k1sD1 GLY 66 HA2 0.01 0.07 0.21 -0.51 4.01 3.79 3k1sD1 GLY 66 HA3 0.01 0.11 0.64 -0.51 4.01 4.25 3k1sD1 GLU 67 H 0.01 0.25 0.23 -0.55 8.60 8.54 3k1sD1 GLU 67 HA 0.01 0.04 0.64 -0.75 4.29 4.22 3k1sD1 GLU 67 HB2 0.02 0.25 0.17 -0.04 2.09 2.49 3k1sD1 GLU 67 HB3 0.02 -0.06 -0.02 -0.04 1.99 1.88 3k1sD1 GLU 67 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 3k1sD1 GLU 67 HG3 0.01 -0.03 0.07 -0.04 2.34 2.36 3k1sD1 LYS 68 H 0.01 0.21 0.18 -0.55 8.42 8.26 3k1sD1 LYS 68 HA 0.01 0.04 0.50 -0.75 4.32 4.12 3k1sD1 LYS 68 HB2 0.01 0.07 0.15 -0.04 1.87 2.06 3k1sD1 LYS 68 HB3 0.01 -0.05 0.12 -0.04 1.79 1.83 3k1sD1 LYS 68 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.38 3k1sD1 LYS 68 HG3 0.01 0.04 -0.01 -0.04 1.46 1.45 3k1sD1 LYS 68 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 3k1sD1 LYS 68 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 3k1sD1 LYS 68 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 3k1sD1 LYS 68 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3k1sD1 THR 69 H 0.01 0.15 0.19 -0.55 8.28 8.08 3k1sD1 THR 69 HA 0.01 0.07 0.42 -0.75 4.39 4.13 3k1sD1 THR 69 HB 0.01 -0.03 -0.02 -0.04 4.32 4.24 3k1sD1 THR 69 HG23 0.01 0.01 -0.04 -0.04 1.22 1.17 3k1sD1 GLU 70 H 0.01 0.00 0.11 -0.55 8.60 8.17 3k1sD1 GLU 70 HA 0.00 0.00 0.59 -0.75 4.29 4.14 3k1sD1 GLU 70 HB2 0.01 0.00 0.07 -0.04 2.09 2.13 3k1sD1 GLU 70 HB3 0.01 0.00 0.06 -0.04 1.99 2.02 3k1sD1 GLU 70 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.24 3k1sD1 GLU 70 HG3 0.00 0.00 -0.22 -0.04 2.34 2.08 3k1sD1 ILE 71 H 0.00 0.24 0.16 -0.55 8.25 8.10 3k1sD1 ILE 71 HA -0.00 0.08 0.69 -0.75 4.18 4.19 3k1sD1 ILE 71 HB -0.00 0.01 0.14 -0.04 1.89 1.99 3k1sD1 ILE 71 HG12 0.00 0.10 0.03 -0.04 1.49 1.58 3k1sD1 ILE 71 HG13 0.00 0.03 -0.00 -0.04 1.21 1.19 3k1sD1 ILE 71 HG23 -0.00 -0.00 -0.11 -0.04 0.93 0.77 3k1sD1 ILE 71 HD13 0.00 -0.00 -0.20 -0.04 0.88 0.64 3k1sD1 SER 72 H -0.01 0.16 0.25 -0.55 8.46 8.31 3k1sD1 SER 72 HA -0.01 0.27 0.87 -0.75 4.49 4.87 3k1sD1 SER 72 HB2 -0.03 -0.01 0.17 -0.04 3.95 4.04 3k1sD1 SER 72 HB3 -0.02 0.14 -0.06 -0.04 3.93 3.96 3k1sD1 VAL 73 H -0.02 0.25 0.17 -0.55 8.24 8.08 3k1sD1 VAL 73 HA -0.01 0.13 0.54 -0.75 4.13 4.03 3k1sD1 VAL 73 HB -0.04 -0.00 0.13 -0.04 2.12 2.17 3k1sD1 VAL 73 HG13 -0.05 0.02 -0.06 -0.04 0.97 0.84 3k1sD1 VAL 73 HG23 -0.02 0.03 0.07 -0.04 0.95 0.98 3k1sD1 LEU 74 H -0.05 0.10 -0.07 -0.55 8.37 7.81 3k1sD1 LEU 74 HA -0.01 0.14 0.43 -0.75 4.35 4.15 3k1sD1 LEU 74 HB2 -0.12 0.04 0.11 -0.04 1.64 1.63 3k1sD1 LEU 74 HB3 -0.16 -0.00 0.04 -0.04 1.64 1.48 3k1sD1 LEU 74 HG -0.26 -0.04 -0.07 -0.04 1.64 1.23 3k1sD1 LEU 74 HD13 -0.09 0.02 0.01 -0.04 0.93 0.83 3k1sD1 LEU 74 HD23 -0.82 0.03 -0.02 -0.04 0.89 0.03 3k1sD1 LEU 75 H -0.05 0.03 -0.26 -0.55 8.37 7.55 3k1sD1 LEU 75 HA -0.05 0.06 0.52 -0.75 4.35 4.13 3k1sD1 LEU 75 HB2 -0.03 0.03 0.15 -0.04 1.64 1.74 3k1sD1 LEU 75 HB3 -0.02 -0.03 0.23 -0.04 1.64 1.78 3k1sD1 LEU 75 HG -0.01 0.04 -0.26 -0.04 1.64 1.37 3k1sD1 LEU 75 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 3k1sD1 LEU 75 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.86 3k1sD1 ILE 76 H -0.01 0.42 -0.10 -0.55 8.25 8.01 3k1sD1 ILE 76 HA -0.01 0.05 0.41 -0.75 4.18 3.88 3k1sD1 ILE 76 HB 0.01 0.08 0.17 -0.04 1.89 2.11 3k1sD1 ILE 76 HG12 -0.00 0.01 0.02 -0.04 1.49 1.47 3k1sD1 ILE 76 HG13 -0.01 0.01 0.09 -0.04 1.21 1.26 3k1sD1 ILE 76 HG23 0.00 0.00 -0.08 -0.04 0.93 0.82 3k1sD1 ILE 76 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 3k1sD1 HIS 77 H 0.08 0.58 -0.13 -0.55 8.41 8.39 3k1sD1 HIS 77 HA -0.08 0.05 0.50 -0.75 4.63 4.35 3k1sD1 HIS 77 HB2 -0.04 0.05 0.11 -0.04 3.26 3.33 3k1sD1 HIS 77 HB3 -0.04 0.02 0.18 -0.04 3.20 3.32 3k1sD1 HIS 77 HD2 0.08 -0.01 -0.06 -0.04 6.97 6.93 3k1sD1 HIS 77 HE1 -0.12 0.02 -0.01 -0.04 7.75 7.60 3k1sD1 ALA 78 H 0.02 0.75 -0.01 -0.55 8.40 8.61 3k1sD1 ALA 78 HA -0.03 0.01 0.46 -0.75 4.34 4.03 3k1sD1 ALA 78 HB3 -0.06 0.00 0.17 -0.04 1.41 1.49 3k1sD1 GLN 79 H -0.03 0.56 -0.18 -0.55 8.47 8.28 3k1sD1 GLN 79 HA -0.03 -0.02 0.49 -0.75 4.36 4.04 3k1sD1 GLN 79 HB2 -0.02 0.10 0.14 -0.04 2.15 2.34 3k1sD1 GLN 79 HB3 -0.02 -0.02 0.02 -0.04 2.02 1.96 3k1sD1 GLN 79 HG2 -0.01 -0.06 0.03 -0.04 2.40 2.32 3k1sD1 GLN 79 HG3 -0.01 0.07 0.05 -0.04 2.39 2.45 3k1sD1 GLN 79 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 3k1sD1 GLN 79 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 3k1sD1 ASP 80 H -0.08 0.42 -0.19 -0.55 8.40 8.00 3k1sD1 ASP 80 HA -0.08 0.02 0.57 -0.75 4.63 4.39 3k1sD1 ASP 80 HB2 -0.22 0.09 0.26 -0.04 2.71 2.80 3k1sD1 ASP 80 HB3 -0.19 -0.05 0.03 -0.04 2.70 2.45 3k1sD1 HIS 81 H -0.17 0.54 -0.08 -0.55 8.41 8.15 3k1sD1 HIS 81 HA -0.13 0.02 0.41 -0.75 4.63 4.17 3k1sD1 HIS 81 HB2 -0.21 0.05 0.18 -0.04 3.26 3.25 3k1sD1 HIS 81 HB3 -0.12 -0.06 -0.02 -0.04 3.20 2.96 3k1sD1 HIS 81 HD2 -0.60 -0.05 -0.08 -0.04 6.97 6.19 3k1sD1 HIS 81 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 3k1sD1 LEU 82 H -0.01 0.46 -0.22 -0.55 8.37 8.05 3k1sD1 LEU 82 HA -0.01 -0.01 0.37 -0.75 4.35 3.95 3k1sD1 LEU 82 HB2 -0.04 -0.01 0.09 -0.04 1.64 1.64 3k1sD1 LEU 82 HB3 -0.05 0.14 0.15 -0.04 1.64 1.85 3k1sD1 LEU 82 HG -0.13 0.01 0.10 -0.04 1.64 1.58 3k1sD1 LEU 82 HD13 -0.12 -0.02 0.09 -0.04 0.93 0.84 3k1sD1 LEU 82 HD23 -0.16 -0.01 -0.03 -0.04 0.89 0.64 3k1sD1 ASN 84 HA 0.00 -0.11 0.35 -0.75 4.76 4.25 3k1sD1 ASN 84 HB2 -0.03 -0.01 0.11 -0.04 2.88 2.91 3k1sD1 ASN 84 HB3 0.00 0.14 0.14 -0.04 2.79 3.02 3k1sD1 ASN 84 HD21 0.03 0.00 -0.03 -0.04 7.03 6.99 3k1sD1 ASN 84 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 3k1sD1 ALA 85 H 0.02 0.63 -0.65 -0.55 8.40 7.85 3k1sD1 ALA 85 HA 0.03 0.00 0.49 -0.75 4.34 4.11 3k1sD1 ALA 85 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 3k1sD1 ILE 86 H 0.01 0.64 0.32 -0.55 8.25 8.66 3k1sD1 ILE 86 HA 0.04 0.02 0.45 -0.75 4.18 3.94 3k1sD1 ILE 86 HB 0.01 0.06 0.09 -0.04 1.89 2.00 3k1sD1 ILE 86 HG12 0.03 -0.07 0.07 -0.04 1.49 1.49 3k1sD1 ILE 86 HG13 -0.04 0.15 0.16 -0.04 1.21 1.44 3k1sD1 ILE 86 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.79 3k1sD1 ILE 86 HD13 -0.11 -0.02 0.02 -0.04 0.88 0.73 3k1sD1 THR 87 H 0.02 0.21 -0.25 -0.55 8.28 7.72 3k1sD1 THR 87 HA 0.03 0.03 0.38 -0.75 4.39 4.07 3k1sD1 THR 87 HB 0.02 0.12 0.12 -0.04 4.32 4.53 3k1sD1 THR 87 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.10 3k1sD1 VAL 88 H 0.04 0.69 -0.07 -0.55 8.24 8.35 3k1sD1 VAL 88 HA 0.08 -0.01 0.45 -0.75 4.13 3.89 3k1sD1 VAL 88 HB 0.05 0.09 0.21 -0.04 2.12 2.42 3k1sD1 VAL 88 HG13 0.06 -0.02 -0.03 -0.04 0.97 0.94 3k1sD1 VAL 88 HG23 0.04 0.08 0.07 -0.04 0.95 1.11 3k1sD1 LYS 89 H 0.05 0.67 -0.12 -0.55 8.42 8.47 3k1sD1 LYS 89 HA 0.08 0.02 0.51 -0.75 4.32 4.17 3k1sD1 LYS 89 HB2 0.07 0.08 0.09 -0.04 1.87 2.06 3k1sD1 LYS 89 HB3 0.06 0.10 0.17 -0.04 1.79 2.07 3k1sD1 LYS 89 HG2 0.05 -0.03 -0.24 -0.04 1.46 1.20 3k1sD1 LYS 89 HG3 0.07 -0.03 -0.04 -0.04 1.46 1.42 3k1sD1 LYS 89 HD2 0.05 -0.11 -0.23 -0.04 1.69 1.37 3k1sD1 LYS 89 HD3 0.06 0.05 -0.16 -0.04 1.68 1.60 3k1sD1 LYS 89 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.95 3k1sD1 LYS 89 HE3 0.05 0.08 -0.04 -0.04 2.99 3.03 3k1sD1 GLU 90 H 0.04 0.58 -0.07 -0.55 8.60 8.60 3k1sD1 GLU 90 HA 0.03 0.02 0.37 -0.75 4.29 3.96 3k1sD1 GLU 90 HB2 0.02 0.07 0.15 -0.04 2.09 2.29 3k1sD1 GLU 90 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 3k1sD1 GLU 90 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 3k1sD1 GLU 90 HG3 0.04 0.30 0.12 -0.04 2.34 2.76 3k1sD1 LEU 91 H 0.05 0.53 -0.18 -0.55 8.37 8.22 3k1sD1 LEU 91 HA -0.06 0.04 0.70 -0.75 4.35 4.28 3k1sD1 LEU 91 HB2 0.07 0.13 0.11 -0.04 1.64 1.90 3k1sD1 LEU 91 HB3 -0.06 -0.06 0.08 -0.04 1.64 1.56 3k1sD1 LEU 91 HG 0.00 0.08 0.04 -0.04 1.64 1.72 3k1sD1 LEU 91 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 3k1sD1 LEU 91 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.74 3k1sD1 ALA 92 H 0.12 0.60 -0.10 -0.55 8.40 8.47 3k1sD1 ALA 92 HA 0.36 -0.01 0.63 -0.75 4.34 4.56 3k1sD1 ALA 92 HB3 0.12 0.07 0.21 -0.04 1.41 1.77 3k1sD1 ALA 93 H 0.08 0.51 -0.19 -0.55 8.40 8.26 3k1sD1 ALA 93 HA 0.08 0.02 0.39 -0.75 4.34 4.08 3k1sD1 ALA 93 HB3 0.04 0.08 0.09 -0.04 1.41 1.57 3k1sD1 GLU 94 H -0.01 0.26 -0.28 -0.55 8.60 8.03 3k1sD1 GLU 94 HA -0.03 0.02 0.43 -0.75 4.29 3.96 3k1sD1 GLU 94 HB2 -0.24 0.14 0.16 -0.04 2.09 2.11 3k1sD1 GLU 94 HB3 -0.17 -0.04 0.05 -0.04 1.99 1.79 3k1sD1 GLU 94 HG2 -0.05 0.24 0.17 -0.04 2.34 2.66 3k1sD1 GLU 94 HG3 -0.10 -0.03 0.06 -0.04 2.34 2.23 3k1sD1 PHE 95 H 0.04 0.50 -0.18 -0.55 8.34 8.14 3k1sD1 PHE 95 HA 0.02 -0.00 0.51 -0.75 4.62 4.38 3k1sD1 PHE 95 HB2 0.10 0.17 0.26 -0.04 3.15 3.64 3k1sD1 PHE 95 HB3 0.22 -0.04 0.02 -0.04 3.06 3.22 3k1sD1 PHE 95 HD2 0.02 -0.00 0.02 -0.04 7.28 7.27 3k1sD1 PHE 95 HE2 0.01 -0.03 -0.03 -0.04 7.38 7.30 3k1sD1 PHE 95 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.26 3k1sD1 ILE 96 H 0.23 0.66 -0.08 -0.55 8.25 8.51 3k1sD1 ILE 96 HA 0.30 -0.01 0.41 -0.75 4.18 4.12 3k1sD1 ILE 96 HB 0.12 0.13 0.13 -0.04 1.89 2.23 3k1sD1 ILE 96 HG12 0.12 -0.05 -0.02 -0.04 1.49 1.50 3k1sD1 ILE 96 HG13 0.18 0.09 0.05 -0.04 1.21 1.49 3k1sD1 ILE 96 HG23 0.10 -0.02 -0.15 -0.04 0.93 0.82 3k1sD1 ILE 96 HD13 0.10 -0.02 -0.22 -0.04 0.88 0.69 3k1sD1 ASP 97 H 0.09 0.60 -0.14 -0.55 8.40 8.40 3k1sD1 ASP 97 HA 0.06 -0.02 0.44 -0.75 4.63 4.36 3k1sD1 ASP 97 HB2 0.01 0.17 0.18 -0.04 2.71 3.03 3k1sD1 ASP 97 HB3 0.01 -0.06 -0.01 -0.04 2.70 2.60 3k1sD1 LEU 98 H 0.05 0.47 -0.25 -0.55 8.37 8.09 3k1sD1 LEU 98 HA -0.02 -0.00 0.54 -0.75 4.35 4.12 3k1sD1 LEU 98 HB2 -0.02 0.19 0.26 -0.04 1.64 2.03 3k1sD1 LEU 98 HB3 -0.15 -0.05 0.01 -0.04 1.64 1.41 3k1sD1 LEU 98 HG -0.05 0.04 0.05 -0.04 1.64 1.64 3k1sD1 LEU 98 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.79 3k1sD1 LEU 98 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.81 3k1sD1 TYR 99 H 0.14 0.59 -0.00 -0.55 8.29 8.47 3k1sD1 TYR 99 HA 0.05 -0.01 0.48 -0.75 4.56 4.32 3k1sD1 TYR 99 HB2 0.07 0.08 0.16 -0.04 3.06 3.32 3k1sD1 TYR 99 HB3 0.05 0.06 -0.04 -0.04 2.98 3.01 3k1sD1 TYR 99 HD2 0.07 0.04 -0.09 -0.04 7.15 7.13 3k1sD1 TYR 99 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 3k1sD1 LYS 100 H 0.15 0.71 -0.08 -0.55 8.42 8.64 3k1sD1 LYS 100 HA 0.08 0.01 0.48 -0.75 4.32 4.14 3k1sD1 LYS 100 HB2 0.06 0.11 0.17 -0.04 1.87 2.17 3k1sD1 LYS 100 HB3 0.05 -0.05 0.00 -0.04 1.79 1.74 3k1sD1 LYS 100 HG2 0.06 -0.04 0.00 -0.04 1.46 1.45 3k1sD1 LYS 100 HG3 0.09 0.16 -0.01 -0.04 1.46 1.67 3k1sD1 LYS 100 HD2 0.05 -0.01 -0.08 -0.04 1.69 1.61 3k1sD1 LYS 100 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 3k1sD1 LYS 100 HE2 0.04 -0.00 -0.08 -0.04 2.99 2.91 3k1sD1 LYS 100 HE3 0.06 -0.01 -0.13 -0.04 2.99 2.87 3k1sD1 LYS 101 H 0.04 0.54 -0.21 -0.55 8.42 8.24 3k1sD1 LYS 101 HA 0.02 -0.00 0.41 -0.75 4.32 4.00 3k1sD1 LYS 101 HB2 0.01 0.16 0.19 -0.04 1.87 2.19 3k1sD1 LYS 101 HB3 -0.00 0.09 0.17 -0.04 1.79 2.01 3k1sD1 LYS 101 HG2 0.00 -0.03 -0.06 -0.04 1.46 1.34 3k1sD1 LYS 101 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 3k1sD1 LYS 101 HD2 -0.00 0.00 -0.00 -0.04 1.69 1.64 3k1sD1 LYS 101 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 3k1sD1 LYS 101 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3k1sD1 LYS 101 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3k1sD1 LEU 102 H 0.02 0.66 -0.06 -0.55 8.37 8.44 3k1sD1 LEU 102 HA 0.01 0.02 0.44 -0.75 4.35 4.07 3k1sD1 LEU 102 HB2 0.04 0.10 0.18 -0.04 1.64 1.92 3k1sD1 LEU 102 HB3 0.03 -0.03 0.03 -0.04 1.64 1.63 3k1sD1 LEU 102 HG -0.04 0.07 0.06 -0.04 1.64 1.69 3k1sD1 LEU 102 HD13 -0.14 -0.02 -0.07 -0.04 0.93 0.66 3k1sD1 LEU 102 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.83 3k1sD1 GLU 103 H 0.07 0.55 -0.16 -0.55 8.60 8.51 3k1sD1 GLU 103 HA 0.04 0.00 0.58 -0.75 4.29 4.16 3k1sD1 GLU 103 HB2 0.06 0.00 0.18 -0.04 2.09 2.30 3k1sD1 GLU 103 HB3 0.04 0.00 0.04 -0.04 1.99 2.03 3k1sD1 GLU 103 HG2 0.06 0.00 0.07 -0.04 2.34 2.43 3k1sD1 GLU 103 HG3 0.10 0.00 0.08 -0.04 2.34 2.48 3k1sD1 ALA 104 H 0.03 0.45 -0.28 -0.55 8.40 8.05 3k1sD1 ALA 104 HA 0.02 0.04 0.50 -0.75 4.34 4.14 3k1sD1 ALA 104 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 3k1sD1 LYS 105 H 0.02 0.22 -0.49 -0.55 8.42 7.62 3k1sD1 LYS 105 HA 0.01 0.07 0.73 -0.75 4.32 4.37 3k1sD1 LYS 105 HB2 0.01 0.20 0.15 -0.04 1.87 2.19 3k1sD1 LYS 105 HB3 0.01 -0.07 0.03 -0.04 1.79 1.71 3k1sD1 LYS 105 HG2 0.01 -0.04 0.01 -0.04 1.46 1.39 3k1sD1 LYS 105 HG3 0.01 0.20 0.02 -0.04 1.46 1.64 3k1sD1 LYS 105 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 3k1sD1 LYS 105 HD3 0.00 -0.04 0.01 -0.04 1.68 1.62 3k1sD1 LYS 105 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 3k1sD1 LYS 105 HE3 -0.00 0.00 -0.04 -0.04 2.99 2.91 3k1sD1 GLY 106 H 0.02 0.18 -0.22 -0.55 8.43 7.86 3k1sD1 GLY 106 HA2 0.01 0.07 0.16 -0.51 4.01 3.74 3k1sD1 GLY 106 HA3 0.01 0.04 0.25 -0.51 4.01 3.80