============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 15 0.900 55.036 34.539 -2.394 -99.200 -91.000 TYR 49 0.840 59.991 30.590 13.369 -99.200 -91.000 HIS 57 0.900 62.838 18.772 7.333 -99.200 -91.000 PHE 63 1.000 54.455 27.150 5.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kw6A1 PRO -1 HA 0.01 0.01 -0.64 -0.51 4.44 3.31 3kw6A1 PRO 0 HA 0.01 0.23 0.90 -0.51 4.44 5.07 3kw6A1 PRO 1 HA 0.01 -0.08 0.45 -0.51 4.44 4.31 3kw6A1 PRO 1 HB2 0.02 0.03 -0.16 -0.04 2.28 2.13 3kw6A1 PRO 1 HB3 0.02 -0.03 0.05 -0.04 2.02 2.01 3kw6A1 PRO 1 HG2 0.01 0.19 -0.00 -0.04 2.03 2.19 3kw6A1 PRO 1 HG3 0.02 -0.09 -0.12 -0.04 2.03 1.80 3kw6A1 PRO 1 HD2 0.01 0.18 0.16 -0.04 3.68 3.98 3kw6A1 PRO 1 HD3 0.01 -0.03 0.22 -0.04 3.65 3.81 3kw6A1 ASN 2 H 0.01 0.00 0.20 -0.55 8.53 8.20 3kw6A1 ASN 2 HA 0.01 0.26 0.57 -0.75 4.76 4.84 3kw6A1 ASN 2 HB2 0.01 -0.09 0.22 -0.04 2.88 2.98 3kw6A1 ASN 2 HB3 0.01 0.16 0.16 -0.04 2.79 3.07 3kw6A1 ASN 2 HD21 0.00 0.01 0.04 -0.04 7.03 7.04 3kw6A1 ASN 2 HD22 0.00 0.11 0.07 -0.04 7.74 7.88 3kw6A1 GLU 3 H 0.01 0.19 0.16 -0.55 8.60 8.41 3kw6A1 GLU 3 HA 0.01 0.21 0.31 -0.75 4.29 4.07 3kw6A1 GLU 3 HB2 0.00 0.09 0.14 -0.04 2.09 2.29 3kw6A1 GLU 3 HB3 0.00 -0.07 0.11 -0.04 1.99 1.99 3kw6A1 GLU 3 HG2 0.00 -0.08 -0.19 -0.04 2.34 2.03 3kw6A1 GLU 3 HG3 0.00 0.13 -0.12 -0.04 2.34 2.31 3kw6A1 GLU 4 H 0.00 0.12 -0.06 -0.55 8.60 8.11 3kw6A1 GLU 4 HA 0.00 0.09 0.43 -0.75 4.29 4.06 3kw6A1 GLU 4 HB2 0.00 -0.02 0.05 -0.04 2.09 2.09 3kw6A1 GLU 4 HB3 0.00 0.06 -0.00 -0.04 1.99 2.00 3kw6A1 GLU 4 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 3kw6A1 GLU 4 HG3 0.00 0.06 0.02 -0.04 2.34 2.38 3kw6A1 ALA 5 H 0.01 0.06 -0.37 -0.55 8.40 7.55 3kw6A1 ALA 5 HA 0.01 0.07 0.42 -0.75 4.34 4.09 3kw6A1 ALA 5 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 3kw6A1 ARG 6 H 0.01 0.53 -0.26 -0.55 8.46 8.19 3kw6A1 ARG 6 HA 0.03 0.04 0.42 -0.75 4.34 4.07 3kw6A1 ARG 6 HB2 0.02 0.08 0.14 -0.04 1.90 2.09 3kw6A1 ARG 6 HB3 0.03 -0.00 -0.03 -0.04 1.80 1.75 3kw6A1 ARG 6 HG2 0.02 -0.08 -0.12 -0.04 1.67 1.45 3kw6A1 ARG 6 HG3 0.02 0.20 -0.29 -0.04 1.67 1.55 3kw6A1 ARG 6 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 3kw6A1 ARG 6 HD3 0.02 -0.02 -0.08 -0.04 3.22 3.09 3kw6A1 LEU 7 H 0.01 0.62 -0.01 -0.55 8.37 8.45 3kw6A1 LEU 7 HA 0.01 0.05 0.35 -0.75 4.35 4.00 3kw6A1 LEU 7 HB2 -0.00 0.04 0.11 -0.04 1.64 1.74 3kw6A1 LEU 7 HB3 0.00 0.08 0.13 -0.04 1.64 1.81 3kw6A1 LEU 7 HG -0.01 0.01 -0.21 -0.04 1.64 1.39 3kw6A1 LEU 7 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 3kw6A1 LEU 7 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 3kw6A1 ASP 8 H 0.01 0.52 -0.28 -0.55 8.40 8.10 3kw6A1 ASP 8 HA 0.01 -0.01 0.40 -0.75 4.63 4.27 3kw6A1 ASP 8 HB2 0.01 0.12 0.10 -0.04 2.71 2.90 3kw6A1 ASP 8 HB3 0.00 -0.03 0.03 -0.04 2.70 2.66 3kw6A1 ILE 9 H 0.04 0.42 -0.39 -0.55 8.25 7.78 3kw6A1 ILE 9 HA 0.08 0.03 0.52 -0.75 4.18 4.05 3kw6A1 ILE 9 HB 0.07 0.20 0.15 -0.04 1.89 2.28 3kw6A1 ILE 9 HG12 0.07 -0.07 0.04 -0.04 1.49 1.50 3kw6A1 ILE 9 HG13 0.05 0.25 0.12 -0.04 1.21 1.59 3kw6A1 ILE 9 HG23 0.17 0.00 -0.08 -0.04 0.93 0.99 3kw6A1 ILE 9 HD13 0.05 -0.01 0.05 -0.04 0.88 0.92 3kw6A1 LEU 10 H 0.06 0.37 -0.20 -0.55 8.37 8.05 3kw6A1 LEU 10 HA 0.15 0.08 0.40 -0.75 4.35 4.23 3kw6A1 LEU 10 HB2 0.02 0.10 0.15 -0.04 1.64 1.87 3kw6A1 LEU 10 HB3 0.03 -0.06 -0.04 -0.04 1.64 1.52 3kw6A1 LEU 10 HG 0.07 0.10 -0.06 -0.04 1.64 1.70 3kw6A1 LEU 10 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.76 3kw6A1 LEU 10 HD23 0.16 0.01 -0.08 -0.04 0.89 0.94 3kw6A1 LYS 11 H 0.02 0.52 -0.08 -0.55 8.42 8.33 3kw6A1 LYS 11 HA 0.01 0.04 0.41 -0.75 4.32 4.02 3kw6A1 LYS 11 HB2 -0.00 0.07 0.10 -0.04 1.87 2.01 3kw6A1 LYS 11 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 3kw6A1 LYS 11 HG2 -0.02 -0.04 -0.01 -0.04 1.46 1.35 3kw6A1 LYS 11 HG3 -0.01 0.11 -0.01 -0.04 1.46 1.52 3kw6A1 LYS 11 HD2 -0.01 0.00 -0.08 -0.04 1.69 1.56 3kw6A1 LYS 11 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 3kw6A1 LYS 11 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 3kw6A1 LYS 11 HE3 -0.02 -0.04 -0.09 -0.04 2.99 2.80 3kw6A1 ILE 12 H -0.00 0.36 -0.32 -0.55 8.25 7.73 3kw6A1 ILE 12 HA -0.07 0.03 0.43 -0.75 4.18 3.81 3kw6A1 ILE 12 HB -0.14 0.13 0.19 -0.04 1.89 2.02 3kw6A1 ILE 12 HG12 -0.07 -0.07 0.05 -0.04 1.49 1.36 3kw6A1 ILE 12 HG13 -0.04 0.20 0.15 -0.04 1.21 1.48 3kw6A1 ILE 12 HG23 -0.40 -0.02 -0.13 -0.04 0.93 0.34 3kw6A1 ILE 12 HD13 -0.04 -0.04 -0.01 -0.04 0.88 0.75 3kw6A1 HIS 13 H 0.06 0.43 -0.14 -0.55 8.41 8.22 3kw6A1 HIS 13 HA 0.03 0.10 0.62 -0.75 4.63 4.63 3kw6A1 HIS 13 HB2 0.06 0.09 0.11 -0.04 3.26 3.48 3kw6A1 HIS 13 HB3 0.04 -0.01 0.12 -0.04 3.20 3.30 3kw6A1 HIS 13 HD2 0.02 0.01 0.03 -0.04 6.97 6.98 3kw6A1 HIS 13 HE1 0.01 -0.06 0.02 -0.04 7.75 7.68 3kw6A1 SER 14 H 0.10 0.26 -0.40 -0.55 8.46 7.87 3kw6A1 SER 14 HA 0.16 0.16 0.70 -0.75 4.49 4.74 3kw6A1 SER 14 HB2 0.07 0.02 0.04 -0.04 3.95 4.05 3kw6A1 SER 14 HB3 0.13 -0.08 0.05 -0.04 3.93 3.99 3kw6A1 ARG 15 H 0.03 0.23 -0.30 -0.55 8.46 7.88 3kw6A1 ARG 15 HA 0.02 -0.02 0.37 -0.75 4.34 3.96 3kw6A1 ARG 15 HB2 -0.01 0.18 0.21 -0.04 1.90 2.24 3kw6A1 ARG 15 HB3 -0.00 -0.00 0.05 -0.04 1.80 1.80 3kw6A1 ARG 15 HG2 -0.01 -0.05 -0.02 -0.04 1.67 1.56 3kw6A1 ARG 15 HG3 0.00 -0.02 0.04 -0.04 1.67 1.66 3kw6A1 ARG 15 HD2 -0.00 0.05 0.06 -0.04 3.22 3.28 3kw6A1 ARG 15 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.16 3kw6A1 LYS 16 H 0.04 0.12 -0.46 -0.55 8.42 7.57 3kw6A1 LYS 16 HA 0.02 0.17 0.67 -0.75 4.32 4.44 3kw6A1 LYS 16 HB2 0.03 0.04 0.03 -0.04 1.87 1.93 3kw6A1 LYS 16 HB3 0.02 0.01 0.08 -0.04 1.79 1.86 3kw6A1 LYS 16 HG2 0.01 -0.03 -0.19 -0.04 1.46 1.21 3kw6A1 LYS 16 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 3kw6A1 LYS 16 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 3kw6A1 LYS 16 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 3kw6A1 LYS 16 HE2 0.01 -0.04 0.02 -0.04 2.99 2.93 3kw6A1 LYS 16 HE3 0.02 0.09 0.07 -0.04 2.99 3.13 3kw6A1 ASN 18 HA 0.06 -0.06 0.13 -0.75 4.76 4.14 3kw6A1 ASN 18 HB2 0.08 0.18 0.19 -0.04 2.88 3.28 3kw6A1 ASN 18 HB3 0.08 -0.09 0.00 -0.04 2.79 2.73 3kw6A1 ASN 18 HD21 0.03 -0.01 0.03 -0.04 7.03 7.04 3kw6A1 ASN 18 HD22 0.04 -0.04 -0.04 -0.04 7.74 7.66 3kw6A1 LEU 19 H 0.07 0.13 0.11 -0.55 8.37 8.14 3kw6A1 LEU 19 HA 0.14 0.11 0.60 -0.75 4.35 4.44 3kw6A1 LEU 19 HB2 0.04 -0.05 0.12 -0.04 1.64 1.71 3kw6A1 LEU 19 HB3 0.05 -0.04 0.03 -0.04 1.64 1.63 3kw6A1 LEU 19 HG 0.10 0.15 0.11 -0.04 1.64 1.95 3kw6A1 LEU 19 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.83 3kw6A1 LEU 19 HD23 0.26 -0.01 -0.04 -0.04 0.89 1.06 3kw6A1 THR 20 H 0.11 0.62 0.31 -0.55 8.28 8.78 3kw6A1 THR 20 HA 0.01 0.02 0.38 -0.75 4.39 4.05 3kw6A1 THR 20 HB 0.06 -0.12 0.08 -0.04 4.32 4.30 3kw6A1 THR 20 HG23 -0.04 0.04 -0.03 -0.04 1.22 1.15 3kw6A1 ARG 21 H -0.03 0.08 0.14 -0.55 8.46 8.11 3kw6A1 ARG 21 HA -0.01 0.03 0.45 -0.75 4.34 4.06 3kw6A1 ARG 21 HB2 -0.02 0.04 0.14 -0.04 1.90 2.02 3kw6A1 ARG 21 HB3 -0.02 -0.02 0.14 -0.04 1.80 1.86 3kw6A1 ARG 21 HG2 -0.01 0.02 -0.22 -0.04 1.67 1.41 3kw6A1 ARG 21 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 3kw6A1 ARG 21 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 3kw6A1 ARG 21 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 3kw6A1 GLY 22 H -0.01 0.11 0.20 -0.55 8.43 8.18 3kw6A1 GLY 22 HA2 -0.01 0.00 0.33 -0.51 4.01 3.82 3kw6A1 GLY 22 HA3 -0.01 0.06 0.45 -0.51 4.01 4.00 3kw6A1 ILE 23 H -0.02 0.22 -0.05 -0.55 8.25 7.85 3kw6A1 ILE 23 HA -0.02 0.03 0.53 -0.75 4.18 3.96 3kw6A1 ILE 23 HB 0.00 0.22 0.00 -0.04 1.89 2.08 3kw6A1 ILE 23 HG12 -0.23 -0.05 -0.17 -0.04 1.49 1.00 3kw6A1 ILE 23 HG13 -0.02 -0.11 -0.01 -0.04 1.21 1.02 3kw6A1 ILE 23 HG23 -0.07 -0.03 -0.15 -0.04 0.93 0.63 3kw6A1 ILE 23 HD13 0.11 0.05 -0.24 -0.04 0.88 0.76 3kw6A1 ASN 24 H -0.08 0.19 0.06 -0.55 8.53 8.14 3kw6A1 ASN 24 HA -0.07 0.20 0.96 -0.75 4.76 5.10 3kw6A1 ASN 24 HB2 -0.04 0.15 -0.08 -0.04 2.88 2.87 3kw6A1 ASN 24 HB3 -0.04 0.01 0.18 -0.04 2.79 2.90 3kw6A1 ASN 24 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.96 3kw6A1 ASN 24 HD22 -0.02 0.10 -0.02 -0.04 7.74 7.75 3kw6A1 LEU 25 H -0.11 0.27 0.01 -0.55 8.37 7.99 3kw6A1 LEU 25 HA -0.25 0.16 0.40 -0.75 4.35 3.92 3kw6A1 LEU 25 HB2 -0.09 -0.01 0.04 -0.04 1.64 1.53 3kw6A1 LEU 25 HB3 -0.11 0.04 -0.02 -0.04 1.64 1.50 3kw6A1 LEU 25 HG -0.19 -0.02 -0.09 -0.04 1.64 1.29 3kw6A1 LEU 25 HD13 -0.07 0.02 -0.17 -0.04 0.93 0.67 3kw6A1 LEU 25 HD23 -0.60 0.02 -0.12 -0.04 0.89 0.15 3kw6A1 ARG 26 H -0.06 0.11 -0.14 -0.55 8.46 7.82 3kw6A1 ARG 26 HA -0.03 0.09 0.43 -0.75 4.34 4.08 3kw6A1 ARG 26 HB2 -0.02 0.03 0.07 -0.04 1.90 1.93 3kw6A1 ARG 26 HB3 -0.03 0.00 0.04 -0.04 1.80 1.77 3kw6A1 ARG 26 HG2 -0.01 0.04 -0.25 -0.04 1.67 1.40 3kw6A1 ARG 26 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.61 3kw6A1 ARG 26 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.15 3kw6A1 ARG 26 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 3kw6A1 LYS 27 H -0.04 0.11 -0.28 -0.55 8.42 7.66 3kw6A1 LYS 27 HA -0.01 0.06 0.36 -0.75 4.32 3.97 3kw6A1 LYS 27 HB2 -0.03 0.12 0.07 -0.04 1.87 1.99 3kw6A1 LYS 27 HB3 -0.01 0.06 -0.00 -0.04 1.79 1.80 3kw6A1 LYS 27 HG2 -0.01 0.02 0.00 -0.04 1.46 1.43 3kw6A1 LYS 27 HG3 -0.02 -0.10 0.01 -0.04 1.46 1.30 3kw6A1 LYS 27 HD2 -0.02 0.00 0.01 -0.04 1.69 1.65 3kw6A1 LYS 27 HD3 -0.01 0.04 -0.00 -0.04 1.68 1.67 3kw6A1 LYS 27 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 3kw6A1 LYS 27 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 3kw6A1 ILE 28 H -0.05 0.15 -0.54 -0.55 8.25 7.26 3kw6A1 ILE 28 HA 0.02 0.11 0.42 -0.75 4.18 3.98 3kw6A1 ILE 28 HB -0.07 0.10 0.11 -0.04 1.89 1.99 3kw6A1 ILE 28 HG12 -0.15 0.08 0.01 -0.04 1.49 1.40 3kw6A1 ILE 28 HG13 -0.16 -0.00 -0.07 -0.04 1.21 0.94 3kw6A1 ILE 28 HG23 0.14 0.02 -0.17 -0.04 0.93 0.88 3kw6A1 ILE 28 HD13 0.06 0.01 -0.18 -0.04 0.88 0.73 3kw6A1 ALA 29 H -0.01 0.36 -0.06 -0.55 8.40 8.14 3kw6A1 ALA 29 HA 0.02 0.05 0.34 -0.75 4.34 4.00 3kw6A1 ALA 29 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 3kw6A1 GLU 30 H -0.00 0.47 -0.20 -0.55 8.60 8.32 3kw6A1 GLU 30 HA 0.01 -0.06 0.35 -0.75 4.29 3.84 3kw6A1 GLU 30 HB2 0.00 0.16 0.01 -0.04 2.09 2.22 3kw6A1 GLU 30 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 3kw6A1 GLU 30 HG2 -0.00 -0.09 0.00 -0.04 2.34 2.21 3kw6A1 GLU 30 HG3 -0.00 0.26 0.01 -0.04 2.34 2.57 3kw6A1 LEU 31 H 0.01 0.31 -0.64 -0.55 8.37 7.50 3kw6A1 LEU 31 HA 0.01 0.08 0.51 -0.75 4.35 4.20 3kw6A1 LEU 31 HB2 0.03 0.15 0.13 -0.04 1.64 1.91 3kw6A1 LEU 31 HB3 0.02 -0.03 0.09 -0.04 1.64 1.69 3kw6A1 LEU 31 HG 0.01 0.19 0.04 -0.04 1.64 1.85 3kw6A1 LEU 31 HD13 0.03 -0.03 0.01 -0.04 0.93 0.90 3kw6A1 LEU 31 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 3kw6A1 PRO 33 HA 0.01 -0.15 0.27 -0.51 4.44 4.07 3kw6A1 PRO 33 HB2 0.01 0.00 0.00 -0.04 2.28 2.25 3kw6A1 PRO 33 HB3 0.01 -0.09 0.03 -0.04 2.02 1.93 3kw6A1 PRO 33 HG2 0.01 -0.02 -0.02 -0.04 2.03 1.95 3kw6A1 PRO 33 HG3 0.01 -0.06 0.07 -0.04 2.03 2.00 3kw6A1 PRO 33 HD2 0.01 0.05 -1.31 -0.04 3.68 2.39 3kw6A1 PRO 33 HD3 0.01 0.02 -0.28 -0.04 3.65 3.36 3kw6A1 GLY 34 H 0.01 0.14 0.05 -0.55 8.43 8.08 3kw6A1 GLY 34 HA2 0.01 0.07 0.29 -0.51 4.01 3.87 3kw6A1 GLY 34 HA3 0.01 0.14 0.60 -0.51 4.01 4.25 3kw6A1 ALA 35 H 0.01 0.06 -0.26 -0.55 8.40 7.67 3kw6A1 ALA 35 HA 0.01 0.15 0.70 -0.75 4.34 4.44 3kw6A1 ALA 35 HB3 0.02 0.02 -0.10 -0.04 1.41 1.30 3kw6A1 SER 36 H 0.01 0.14 0.18 -0.55 8.46 8.25 3kw6A1 SER 36 HA 0.01 0.18 0.57 -0.75 4.49 4.50 3kw6A1 SER 36 HB2 0.01 -0.03 0.19 -0.04 3.95 4.08 3kw6A1 SER 36 HB3 0.00 0.18 0.17 -0.04 3.93 4.24 3kw6A1 GLY 37 H 0.01 0.20 0.21 -0.55 8.43 8.30 3kw6A1 GLY 37 HA2 0.02 0.13 0.39 -0.51 4.01 4.05 3kw6A1 GLY 37 HA3 0.02 0.07 0.35 -0.51 4.01 3.95 3kw6A1 ALA 38 H 0.00 0.07 -0.20 -0.55 8.40 7.73 3kw6A1 ALA 38 HA -0.02 0.10 0.44 -0.75 4.34 4.11 3kw6A1 ALA 38 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 3kw6A1 GLU 39 H -0.00 0.09 -0.25 -0.55 8.60 7.89 3kw6A1 GLU 39 HA -0.01 0.10 0.43 -0.75 4.29 4.05 3kw6A1 GLU 39 HB2 0.01 0.05 0.09 -0.04 2.09 2.20 3kw6A1 GLU 39 HB3 0.01 0.12 -0.00 -0.04 1.99 2.08 3kw6A1 GLU 39 HG2 -0.00 0.13 0.05 -0.04 2.34 2.48 3kw6A1 GLU 39 HG3 -0.00 -0.16 0.07 -0.04 2.34 2.21 3kw6A1 VAL 40 H 0.01 0.30 -0.37 -0.55 8.24 7.63 3kw6A1 VAL 40 HA 0.04 0.11 0.36 -0.75 4.13 3.88 3kw6A1 VAL 40 HB 0.04 0.10 0.09 -0.04 2.12 2.30 3kw6A1 VAL 40 HG13 0.06 0.02 -0.10 -0.04 0.97 0.91 3kw6A1 VAL 40 HG23 0.03 0.06 -0.08 -0.04 0.95 0.91 3kw6A1 LYS 41 H -0.03 0.38 -0.17 -0.55 8.42 8.05 3kw6A1 LYS 41 HA -0.18 0.03 0.38 -0.75 4.32 3.80 3kw6A1 LYS 41 HB2 -0.18 -0.01 0.13 -0.04 1.87 1.78 3kw6A1 LYS 41 HB3 -0.13 0.14 0.18 -0.04 1.79 1.94 3kw6A1 LYS 41 HG2 -0.30 -0.01 -0.16 -0.04 1.46 0.95 3kw6A1 LYS 41 HG3 -1.11 -0.01 0.06 -0.04 1.46 0.36 3kw6A1 LYS 41 HD2 -0.16 -0.03 0.01 -0.04 1.69 1.47 3kw6A1 LYS 41 HD3 -0.13 0.00 -0.01 -0.04 1.68 1.51 3kw6A1 LYS 41 HE2 -0.17 0.00 0.00 -0.04 2.99 2.79 3kw6A1 LYS 41 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 3kw6A1 GLY 42 H -0.05 0.47 -0.25 -0.55 8.43 8.06 3kw6A1 GLY 42 HA2 -0.07 -0.03 0.38 -0.51 4.01 3.79 3kw6A1 GLY 42 HA3 -0.04 0.09 0.28 -0.51 4.01 3.83 3kw6A1 VAL 43 H -0.00 0.43 -0.32 -0.55 8.24 7.79 3kw6A1 VAL 43 HA -0.00 0.07 0.32 -0.75 4.13 3.76 3kw6A1 VAL 43 HB 0.08 0.14 0.10 -0.04 2.12 2.39 3kw6A1 VAL 43 HG13 0.17 -0.02 -0.16 -0.04 0.97 0.92 3kw6A1 VAL 43 HG23 0.05 0.06 -0.07 -0.04 0.95 0.94 3kw6A1 CYS 44 H 0.00 0.35 -0.33 -0.55 8.50 7.97 3kw6A1 CYS 44 HA -0.05 0.02 0.42 -0.75 4.58 4.22 3kw6A1 CYS 44 HB2 -0.01 0.16 0.17 -0.04 2.97 3.25 3kw6A1 CYS 44 HB3 0.11 0.02 -0.09 -0.04 2.97 2.97 3kw6A1 THR 45 H -0.08 0.46 0.00 -0.55 8.28 8.12 3kw6A1 THR 45 HA -0.07 0.02 0.42 -0.75 4.39 4.01 3kw6A1 THR 45 HB -0.07 -0.04 0.05 -0.04 4.32 4.22 3kw6A1 THR 45 HG23 -0.08 0.06 0.05 -0.04 1.22 1.20 3kw6A1 GLU 46 H -0.10 0.71 -0.14 -0.55 8.60 8.53 3kw6A1 GLU 46 HA -0.18 -0.01 0.43 -0.75 4.29 3.77 3kw6A1 GLU 46 HB2 -0.07 0.10 0.12 -0.04 2.09 2.20 3kw6A1 GLU 46 HB3 -0.13 0.01 0.01 -0.04 1.99 1.83 3kw6A1 GLU 46 HG2 -0.09 -0.01 0.03 -0.04 2.34 2.23 3kw6A1 GLU 46 HG3 -0.07 -0.01 -0.04 -0.04 2.34 2.18 3kw6A1 ALA 47 H -0.20 0.32 -0.43 -0.55 8.40 7.54 3kw6A1 ALA 47 HA 0.00 0.14 0.39 -0.75 4.34 4.12 3kw6A1 ALA 47 HB3 -0.78 -0.00 -0.02 -0.04 1.41 0.57 3kw6A1 GLY 48 H -0.17 0.40 -0.27 -0.55 8.43 7.85 3kw6A1 GLY 48 HA2 -0.07 -0.02 0.25 -0.51 4.01 3.66 3kw6A1 GLY 48 HA3 -0.07 0.05 0.24 -0.51 4.01 3.72 3kw6A1 TYR 50 HA -0.04 -0.10 0.31 -0.75 4.56 3.97 3kw6A1 TYR 50 HB2 -0.08 0.17 0.14 -0.04 3.06 3.25 3kw6A1 TYR 50 HB3 -0.04 -0.14 -0.03 -0.04 2.98 2.73 3kw6A1 TYR 50 HD2 -0.06 0.01 0.09 -0.04 7.15 7.15 3kw6A1 TYR 50 HE2 -0.03 0.01 0.04 -0.04 6.85 6.83 3kw6A1 ALA 51 H 0.02 0.50 -1.43 -0.55 8.40 6.94 3kw6A1 ALA 51 HA -0.02 -0.04 0.49 -0.75 4.34 4.02 3kw6A1 ALA 51 HB3 -0.04 0.05 -0.02 -0.04 1.41 1.35 3kw6A1 LEU 52 H -0.03 0.69 0.29 -0.55 8.37 8.77 3kw6A1 LEU 52 HA -0.03 0.04 0.40 -0.75 4.35 4.00 3kw6A1 LEU 52 HB2 -0.04 0.03 0.00 -0.04 1.64 1.59 3kw6A1 LEU 52 HB3 -0.03 -0.07 -0.03 -0.04 1.64 1.47 3kw6A1 LEU 52 HG -0.03 0.18 0.12 -0.04 1.64 1.86 3kw6A1 LEU 52 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 3kw6A1 LEU 52 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.82 3kw6A1 ARG 53 H -0.01 0.21 -0.42 -0.55 8.46 7.68 3kw6A1 ARG 53 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 3kw6A1 ARG 53 HB2 -0.02 -0.02 0.04 -0.04 1.90 1.87 3kw6A1 ARG 53 HB3 0.05 0.22 0.02 -0.04 1.80 2.05 3kw6A1 ARG 53 HG2 0.03 -0.00 -0.12 -0.04 1.67 1.54 3kw6A1 ARG 53 HG3 0.01 -0.07 0.05 -0.04 1.67 1.62 3kw6A1 ARG 53 HD2 0.14 0.07 -0.01 -0.04 3.22 3.38 3kw6A1 ARG 53 HD3 0.06 -0.07 -0.02 -0.04 3.22 3.15 3kw6A1 GLU 54 H -0.00 0.48 -0.51 -0.55 8.60 8.02 3kw6A1 GLU 54 HA 0.00 0.11 0.82 -0.75 4.29 4.47 3kw6A1 GLU 54 HB2 -0.00 0.19 0.17 -0.04 2.09 2.41 3kw6A1 GLU 54 HB3 -0.01 -0.10 0.16 -0.04 1.99 2.00 3kw6A1 GLU 54 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 3kw6A1 GLU 54 HG3 0.03 0.03 -0.08 -0.04 2.34 2.29 3kw6A1 ARG 55 H -0.02 0.59 -0.29 -0.55 8.46 8.19 3kw6A1 ARG 55 HA -0.02 0.02 0.32 -0.75 4.34 3.90 3kw6A1 ARG 55 HB2 -0.01 0.11 0.18 -0.04 1.90 2.14 3kw6A1 ARG 55 HB3 -0.01 -0.10 0.16 -0.04 1.80 1.81 3kw6A1 ARG 55 HG2 -0.01 -0.01 -0.52 -0.04 1.67 1.09 3kw6A1 ARG 55 HG3 -0.00 -0.07 -0.11 -0.04 1.67 1.45 3kw6A1 ARG 55 HD2 -0.01 -0.09 -0.00 -0.04 3.22 3.08 3kw6A1 ARG 55 HD3 -0.01 0.10 0.03 -0.04 3.22 3.30 3kw6A1 ARG 56 H -0.07 0.53 -0.16 -0.55 8.46 8.21 3kw6A1 ARG 56 HA -0.15 0.10 0.96 -0.75 4.34 4.49 3kw6A1 ARG 56 HB2 -0.17 0.06 0.05 -0.04 1.90 1.80 3kw6A1 ARG 56 HB3 -0.59 -0.02 0.01 -0.04 1.80 1.15 3kw6A1 ARG 56 HG2 -0.14 -0.02 -0.05 -0.04 1.67 1.42 3kw6A1 ARG 56 HG3 -0.08 0.18 -0.22 -0.04 1.67 1.51 3kw6A1 ARG 56 HD2 -0.26 -0.00 0.03 -0.04 3.22 2.95 3kw6A1 ARG 56 HD3 0.03 -0.06 0.01 -0.04 3.22 3.15 3kw6A1 VAL 57 H -0.14 0.09 0.14 -0.55 8.24 7.78 3kw6A1 VAL 57 HA -0.04 0.18 0.67 -0.75 4.13 4.18 3kw6A1 VAL 57 HB -0.01 -0.02 0.04 -0.04 2.12 2.10 3kw6A1 VAL 57 HG13 0.05 -0.01 -0.02 -0.04 0.97 0.95 3kw6A1 VAL 57 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 3kw6A1 HIS 58 H -0.38 -0.06 0.02 -0.55 8.41 7.45 3kw6A1 HIS 58 HA 0.04 0.46 0.86 -0.75 4.63 5.23 3kw6A1 HIS 58 HB2 0.03 0.03 -0.04 -0.04 3.26 3.25 3kw6A1 HIS 58 HB3 0.02 -0.05 0.02 -0.04 3.20 3.15 3kw6A1 HIS 58 HD2 0.02 -0.01 0.06 -0.04 6.97 6.99 3kw6A1 HIS 58 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.71 3kw6A1 VAL 59 H 0.14 0.55 0.17 -0.55 8.24 8.55 3kw6A1 VAL 59 HA 0.07 0.12 0.66 -0.75 4.13 4.23 3kw6A1 VAL 59 HB 0.20 -0.06 -0.02 -0.04 2.12 2.20 3kw6A1 VAL 59 HG13 -0.02 0.03 -0.19 -0.04 0.97 0.76 3kw6A1 VAL 59 HG23 0.02 0.06 -0.14 -0.04 0.95 0.85 3kw6A1 THR 60 H 0.13 0.18 0.16 -0.55 8.28 8.20 3kw6A1 THR 60 HA 0.15 0.22 0.93 -0.75 4.39 4.93 3kw6A1 THR 60 HB 0.08 -0.10 0.15 -0.04 4.32 4.42 3kw6A1 THR 60 HG23 0.17 0.07 -0.08 -0.04 1.22 1.33 3kw6A1 GLN 61 H 0.08 0.22 0.14 -0.55 8.47 8.37 3kw6A1 GLN 61 HA 0.13 0.08 0.39 -0.75 4.36 4.21 3kw6A1 GLN 61 HB2 0.03 0.03 0.15 -0.04 2.15 2.32 3kw6A1 GLN 61 HB3 0.04 0.02 0.09 -0.04 2.02 2.12 3kw6A1 GLN 61 HG2 0.01 0.05 0.01 -0.04 2.40 2.43 3kw6A1 GLN 61 HG3 0.03 0.04 -0.06 -0.04 2.39 2.36 3kw6A1 GLN 61 HE21 -0.06 0.23 0.06 -0.04 6.97 7.16 3kw6A1 GLN 61 HE22 -0.00 0.05 -0.03 -0.04 7.69 7.66 3kw6A1 GLU 62 H 0.06 0.04 -0.19 -0.55 8.60 7.96 3kw6A1 GLU 62 HA 0.02 0.08 0.39 -0.75 4.29 4.03 3kw6A1 GLU 62 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 3kw6A1 GLU 62 HB3 -0.00 0.01 0.00 -0.04 1.99 1.96 3kw6A1 GLU 62 HG2 -0.09 0.10 -0.14 -0.04 2.34 2.17 3kw6A1 GLU 62 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.29 3kw6A1 ASP 63 H 0.06 -0.04 -0.29 -0.55 8.40 7.58 3kw6A1 ASP 63 HA -0.13 0.09 0.38 -0.75 4.63 4.22 3kw6A1 ASP 63 HB2 0.03 0.03 0.14 -0.04 2.71 2.87 3kw6A1 ASP 63 HB3 -0.01 0.27 0.09 -0.04 2.70 3.00 3kw6A1 PHE 64 H 0.26 0.25 -0.20 -0.55 8.34 8.09 3kw6A1 PHE 64 HA 0.06 0.11 0.41 -0.75 4.62 4.45 3kw6A1 PHE 64 HB2 0.02 -0.00 0.13 -0.04 3.15 3.26 3kw6A1 PHE 64 HB3 0.02 -0.06 -0.07 -0.04 3.06 2.91 3kw6A1 PHE 64 HD2 0.03 0.08 -0.13 -0.04 7.28 7.22 3kw6A1 PHE 64 HE2 0.04 -0.02 -0.13 -0.04 7.38 7.23 3kw6A1 PHE 64 HZ 0.04 0.02 -0.06 -0.04 7.32 7.28 3kw6A1 GLU 65 H 0.13 0.48 -0.13 -0.55 8.60 8.53 3kw6A1 GLU 65 HA 0.07 -0.02 0.27 -0.75 4.29 3.86 3kw6A1 GLU 65 HB2 0.02 0.09 0.18 -0.04 2.09 2.33 3kw6A1 GLU 65 HB3 0.02 -0.05 0.11 -0.04 1.99 2.02 3kw6A1 GLU 65 HG2 0.04 -0.03 -0.00 -0.04 2.34 2.30 3kw6A1 GLU 65 HG3 0.07 0.12 0.03 -0.04 2.34 2.52 3kw6A1 ALA 67 HA 0.25 -0.10 0.30 -0.75 4.34 4.04 3kw6A1 ALA 67 HB3 0.06 0.00 0.04 -0.04 1.41 1.47 3kw6A1 VAL 68 H 0.09 0.62 -0.50 -0.55 8.24 7.90 3kw6A1 VAL 68 HA 0.05 -0.06 0.38 -0.75 4.13 3.75 3kw6A1 VAL 68 HB 0.05 0.08 0.19 -0.04 2.12 2.40 3kw6A1 VAL 68 HG13 0.04 -0.03 -0.06 -0.04 0.97 0.88 3kw6A1 VAL 68 HG23 0.10 0.08 0.04 -0.04 0.95 1.13 3kw6A1 ALA 69 H 0.04 0.39 0.15 -0.55 8.40 8.44 3kw6A1 ALA 69 HA 0.03 0.07 0.42 -0.75 4.34 4.10 3kw6A1 ALA 69 HB3 0.02 -0.03 0.05 -0.04 1.41 1.41 3kw6A1 LYS 70 H 0.08 0.11 -0.45 -0.55 8.42 7.60 3kw6A1 LYS 70 HA 0.05 -0.02 0.41 -0.75 4.32 4.01 3kw6A1 LYS 70 HB2 0.16 -0.07 0.05 -0.04 1.87 1.97 3kw6A1 LYS 70 HB3 0.08 0.17 0.15 -0.04 1.79 2.14 3kw6A1 LYS 70 HG2 -0.00 0.01 -0.24 -0.04 1.46 1.19 3kw6A1 LYS 70 HG3 0.03 -0.07 -0.00 -0.04 1.46 1.38 3kw6A1 LYS 70 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 3kw6A1 LYS 70 HD3 -0.11 0.03 -0.00 -0.04 1.68 1.55 3kw6A1 LYS 70 HE2 -0.10 -0.04 -0.03 -0.04 2.99 2.78 3kw6A1 LYS 70 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.84 3kw6A1 VAL 71 H 0.03 0.61 -0.02 -0.55 8.24 8.32 3kw6A1 VAL 71 HA 0.00 -0.02 0.25 -0.75 4.13 3.60 3kw6A1 VAL 71 HB 0.02 0.13 0.10 -0.04 2.12 2.32 3kw6A1 VAL 71 HG13 0.00 -0.02 0.07 -0.04 0.97 0.98 3kw6A1 VAL 71 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 3kw6A1 GLN 73 HA 0.01 -0.12 0.11 -0.75 4.36 3.61