============================================================================= 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. TYR 3 0.840 6.429 19.948 -26.816 -99.200 -91.000 TYR 7 0.840 -5.326 23.347 -21.302 -99.200 -91.000 TYR 9 0.840 -6.437 17.883 -31.508 -99.200 -91.000 HIS 13 0.900 -8.440 16.061 -40.762 -99.200 -91.000 TRP 36 1.040 -1.578 22.203 -36.868 -99.200 -91.000 TRP6 36 1.020 -3.013 20.520 -36.039 -99.200 -91.000 PHE 48 1.000 1.327 16.646 -30.391 -99.200 -91.000 PHE 52 1.000 -5.867 21.654 -27.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6kJ1 VAL 2 HA 0.03 -0.03 0.27 -0.75 4.13 3.65 2j6kJ1 VAL 2 HB 0.18 -0.03 -0.05 -0.04 2.12 2.17 2j6kJ1 VAL 2 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 2j6kJ1 VAL 2 HG23 0.07 0.01 0.07 -0.04 0.95 1.06 2j6kJ1 ASP 3 H 0.03 0.17 0.21 -0.55 8.40 8.26 2j6kJ1 ASP 3 HA 0.16 0.24 1.06 -0.75 4.63 5.33 2j6kJ1 ASP 3 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 2j6kJ1 ASP 3 HB3 0.06 0.07 0.02 -0.04 2.70 2.81 2j6kJ1 TYR 4 H 0.28 0.61 0.34 -0.55 8.29 8.97 2j6kJ1 TYR 4 HA 0.04 0.17 1.02 -0.75 4.56 5.04 2j6kJ1 TYR 4 HB2 0.12 -0.02 -0.04 -0.04 3.06 3.07 2j6kJ1 TYR 4 HB3 0.08 -0.02 -0.18 -0.04 2.98 2.82 2j6kJ1 TYR 4 HD2 0.10 -0.02 -0.49 -0.04 7.15 6.69 2j6kJ1 TYR 4 HE2 0.05 0.06 -0.19 -0.04 6.85 6.73 2j6kJ1 ILE 5 H 0.06 0.60 0.27 -0.55 8.25 8.63 2j6kJ1 ILE 5 HA 0.03 0.22 0.99 -0.75 4.18 4.67 2j6kJ1 ILE 5 HB 0.00 -0.03 0.02 -0.04 1.89 1.84 2j6kJ1 ILE 5 HG12 -0.02 0.09 -0.21 -0.04 1.49 1.31 2j6kJ1 ILE 5 HG13 -0.01 0.10 -0.07 -0.04 1.21 1.19 2j6kJ1 ILE 5 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.85 2j6kJ1 ILE 5 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 2j6kJ1 VAL 6 H -0.01 0.72 0.18 -0.55 8.24 8.58 2j6kJ1 VAL 6 HA 0.03 0.09 0.58 -0.75 4.13 4.08 2j6kJ1 VAL 6 HB -0.02 -0.10 -0.03 -0.04 2.12 1.93 2j6kJ1 VAL 6 HG13 0.03 -0.04 -0.49 -0.04 0.97 0.43 2j6kJ1 VAL 6 HG23 -0.10 0.07 -0.14 -0.04 0.95 0.74 2j6kJ1 GLU 7 H 0.05 0.75 0.42 -0.55 8.60 9.27 2j6kJ1 GLU 7 HA -0.20 0.10 0.86 -0.75 4.29 4.29 2j6kJ1 GLU 7 HB2 -0.03 0.10 -0.17 -0.04 2.09 1.95 2j6kJ1 GLU 7 HB3 -0.50 -0.02 -0.04 -0.04 1.99 1.38 2j6kJ1 GLU 7 HG2 -0.09 -0.01 -0.25 -0.04 2.34 1.95 2j6kJ1 GLU 7 HG3 -0.01 0.05 -0.25 -0.04 2.34 2.09 2j6kJ1 TYR 8 H 0.16 0.46 0.20 -0.55 8.29 8.56 2j6kJ1 TYR 8 HA 0.08 0.07 0.67 -0.75 4.56 4.62 2j6kJ1 TYR 8 HB2 0.01 -0.00 0.06 -0.04 3.06 3.09 2j6kJ1 TYR 8 HB3 0.08 0.02 0.08 -0.04 2.98 3.12 2j6kJ1 TYR 8 HD2 -0.06 -0.02 -0.01 -0.04 7.15 7.02 2j6kJ1 TYR 8 HE2 -0.05 -0.02 -0.03 -0.04 6.85 6.71 2j6kJ1 ASP 9 H 0.21 0.10 0.13 -0.55 8.40 8.30 2j6kJ1 ASP 9 HA 0.13 0.11 0.45 -0.75 4.63 4.56 2j6kJ1 ASP 9 HB2 0.14 -0.01 0.14 -0.04 2.71 2.93 2j6kJ1 ASP 9 HB3 0.07 0.08 0.04 -0.04 2.70 2.85 2j6kJ1 TYR 10 H 0.11 0.49 0.35 -0.55 8.29 8.68 2j6kJ1 TYR 10 HA -0.21 0.13 0.75 -0.75 4.56 4.48 2j6kJ1 TYR 10 HB2 -0.83 0.07 0.02 -0.04 3.06 2.28 2j6kJ1 TYR 10 HB3 -0.22 -0.06 0.12 -0.04 2.98 2.78 2j6kJ1 TYR 10 HD2 -0.62 0.12 -0.02 -0.04 7.15 6.59 2j6kJ1 TYR 10 HE2 -0.01 -0.05 -0.06 -0.04 6.85 6.70 2j6kJ1 ASP 11 H -0.86 0.20 0.12 -0.55 8.40 7.31 2j6kJ1 ASP 11 HA -0.24 0.10 0.89 -0.75 4.63 4.63 2j6kJ1 ASP 11 HB2 -0.29 -0.02 0.08 -0.04 2.71 2.45 2j6kJ1 ASP 11 HB3 -0.20 0.11 -0.08 -0.04 2.70 2.49 2j6kJ1 ALA 12 H -0.12 0.10 0.06 -0.55 8.40 7.90 2j6kJ1 ALA 12 HA 0.07 0.02 0.29 -0.75 4.34 3.96 2j6kJ1 ALA 12 HB3 0.06 0.04 -0.22 -0.04 1.41 1.25 2j6kJ1 VAL 13 H 0.09 0.07 0.21 -0.55 8.24 8.06 2j6kJ1 VAL 13 HA -0.14 0.24 0.89 -0.75 4.13 4.36 2j6kJ1 VAL 13 HB -0.11 -0.04 0.02 -0.04 2.12 1.95 2j6kJ1 VAL 13 HG13 -0.24 -0.00 0.09 -0.04 0.97 0.77 2j6kJ1 VAL 13 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.90 2j6kJ1 HIS 14 H 0.08 0.09 0.08 -0.55 8.41 8.12 2j6kJ1 HIS 14 HA -0.00 0.22 0.76 -0.75 4.63 4.85 2j6kJ1 HIS 14 HB2 -0.02 -0.05 -0.01 -0.04 3.26 3.14 2j6kJ1 HIS 14 HB3 -0.03 -0.04 0.07 -0.04 3.20 3.16 2j6kJ1 HIS 14 HD2 -0.02 -0.01 0.05 -0.04 6.97 6.94 2j6kJ1 HIS 14 HE1 -0.00 0.02 -0.06 -0.04 7.75 7.66 2j6kJ1 ASP 15 H 0.09 0.18 0.13 -0.55 8.40 8.25 2j6kJ1 ASP 15 HA 0.04 0.14 0.33 -0.75 4.63 4.39 2j6kJ1 ASP 15 HB2 0.03 -0.04 0.15 -0.04 2.71 2.81 2j6kJ1 ASP 15 HB3 0.02 0.07 0.08 -0.04 2.70 2.82 2j6kJ1 ASP 16 H 0.05 -0.02 -0.25 -0.55 8.40 7.64 2j6kJ1 ASP 16 HA 0.03 0.24 0.54 -0.75 4.63 4.69 2j6kJ1 ASP 16 HB2 -0.02 0.01 0.16 -0.04 2.71 2.82 2j6kJ1 ASP 16 HB3 -0.01 0.01 0.06 -0.04 2.70 2.72 2j6kJ1 GLU 17 H 0.10 0.45 -0.40 -0.55 8.60 8.21 2j6kJ1 GLU 17 HA 0.17 -0.03 0.99 -0.75 4.29 4.67 2j6kJ1 GLU 17 HB2 0.23 -0.08 0.04 -0.04 2.09 2.24 2j6kJ1 GLU 17 HB3 0.42 0.16 0.06 -0.04 1.99 2.59 2j6kJ1 GLU 17 HG2 0.06 0.03 -0.12 -0.04 2.34 2.26 2j6kJ1 GLU 17 HG3 0.16 -0.10 -0.04 -0.04 2.34 2.32 2j6kJ1 LEU 18 H 0.30 0.86 0.20 -0.55 8.37 9.19 2j6kJ1 LEU 18 HA 0.11 0.14 0.71 -0.75 4.35 4.56 2j6kJ1 LEU 18 HB2 0.23 0.05 -0.12 -0.04 1.64 1.76 2j6kJ1 LEU 18 HB3 0.04 0.02 -0.27 -0.04 1.64 1.38 2j6kJ1 LEU 18 HG 0.20 -0.16 -0.25 -0.04 1.64 1.39 2j6kJ1 LEU 18 HD13 0.13 0.04 -0.23 -0.04 0.93 0.83 2j6kJ1 LEU 18 HD23 0.07 0.03 -0.21 -0.04 0.89 0.73 2j6kJ1 THR 19 H 0.05 0.19 0.14 -0.55 8.28 8.11 2j6kJ1 THR 19 HA 0.03 0.13 0.86 -0.75 4.39 4.65 2j6kJ1 THR 19 HB 0.00 0.00 0.19 -0.04 4.32 4.48 2j6kJ1 THR 19 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.10 2j6kJ1 ILE 20 H 0.05 0.65 0.31 -0.55 8.25 8.71 2j6kJ1 ILE 20 HA -0.03 0.18 0.92 -0.75 4.18 4.51 2j6kJ1 ILE 20 HB -0.11 -0.03 -0.08 -0.04 1.89 1.63 2j6kJ1 ILE 20 HG12 0.07 0.05 0.03 -0.04 1.49 1.59 2j6kJ1 ILE 20 HG13 0.04 -0.04 -0.15 -0.04 1.21 1.02 2j6kJ1 ILE 20 HG23 -0.22 0.01 -0.45 -0.04 0.93 0.23 2j6kJ1 ILE 20 HD13 -0.27 -0.00 -0.18 -0.04 0.88 0.40 2j6kJ1 ARG 21 H -0.02 0.24 0.12 -0.55 8.46 8.25 2j6kJ1 ARG 21 HA 0.03 0.08 0.91 -0.75 4.34 4.61 2j6kJ1 ARG 21 HB2 -0.01 -0.01 0.03 -0.04 1.90 1.87 2j6kJ1 ARG 21 HB3 0.00 0.08 -0.05 -0.04 1.80 1.80 2j6kJ1 ARG 21 HG2 -0.00 -0.03 -0.47 -0.04 1.67 1.12 2j6kJ1 ARG 21 HG3 -0.00 0.02 -0.10 -0.04 1.67 1.55 2j6kJ1 ARG 21 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 2j6kJ1 ARG 21 HD3 0.02 0.02 0.08 -0.04 3.22 3.30 2j6kJ1 VAL 22 H 0.02 0.08 -0.01 -0.55 8.24 7.78 2j6kJ1 VAL 22 HA -0.03 0.11 0.09 -0.75 4.13 3.55 2j6kJ1 VAL 22 HB -0.01 -0.04 0.06 -0.04 2.12 2.09 2j6kJ1 VAL 22 HG13 -0.05 0.02 -0.15 -0.04 0.97 0.74 2j6kJ1 VAL 22 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.73 2j6kJ1 GLY 23 H -0.04 0.65 0.27 -0.55 8.43 8.77 2j6kJ1 GLY 23 HA2 -0.03 -0.00 0.37 -0.51 4.01 3.85 2j6kJ1 GLY 23 HA3 -0.02 0.08 0.49 -0.51 4.01 4.04 2j6kJ1 GLU 24 H -0.02 0.47 -0.21 -0.55 8.60 8.30 2j6kJ1 GLU 24 HA -0.01 0.05 0.59 -0.75 4.29 4.15 2j6kJ1 GLU 24 HB2 -0.03 0.09 0.17 -0.04 2.09 2.28 2j6kJ1 GLU 24 HB3 -0.03 -0.01 0.03 -0.04 1.99 1.93 2j6kJ1 GLU 24 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.31 2j6kJ1 GLU 24 HG3 -0.01 0.10 -0.04 -0.04 2.34 2.34 2j6kJ1 ILE 25 H -0.01 0.12 0.23 -0.55 8.25 8.05 2j6kJ1 ILE 25 HA 0.01 0.23 1.04 -0.75 4.18 4.71 2j6kJ1 ILE 25 HB 0.01 -0.06 0.17 -0.04 1.89 1.96 2j6kJ1 ILE 25 HG12 0.01 0.02 -0.04 -0.04 1.49 1.43 2j6kJ1 ILE 25 HG13 -0.00 0.09 -0.06 -0.04 1.21 1.20 2j6kJ1 ILE 25 HG23 0.03 -0.00 -0.21 -0.04 0.93 0.71 2j6kJ1 ILE 25 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 2j6kJ1 ILE 26 H 0.04 0.76 0.29 -0.55 8.25 8.79 2j6kJ1 ILE 26 HA -0.01 0.21 0.89 -0.75 4.18 4.53 2j6kJ1 ILE 26 HB 0.01 -0.06 0.02 -0.04 1.89 1.82 2j6kJ1 ILE 26 HG12 -0.20 0.04 -0.23 -0.04 1.49 1.06 2j6kJ1 ILE 26 HG13 -0.15 -0.06 -0.39 -0.04 1.21 0.57 2j6kJ1 ILE 26 HG23 0.07 0.02 -0.33 -0.04 0.93 0.65 2j6kJ1 ILE 26 HD13 -0.90 -0.01 -0.26 -0.04 0.88 -0.33 2j6kJ1 ARG 27 H 0.05 0.73 0.36 -0.55 8.46 9.05 2j6kJ1 ARG 27 HA 0.08 0.07 0.64 -0.75 4.34 4.38 2j6kJ1 ARG 27 HB2 0.04 -0.02 -0.00 -0.04 1.90 1.89 2j6kJ1 ARG 27 HB3 0.04 -0.00 0.05 -0.04 1.80 1.85 2j6kJ1 ARG 27 HG2 0.03 0.01 -0.11 -0.04 1.67 1.56 2j6kJ1 ARG 27 HG3 0.03 0.05 0.09 -0.04 1.67 1.79 2j6kJ1 ARG 27 HD2 0.02 0.01 -0.02 -0.04 3.22 3.20 2j6kJ1 ARG 27 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 2j6kJ1 ASN 28 H 0.08 0.15 0.09 -0.55 8.53 8.31 2j6kJ1 ASN 28 HA 0.07 0.18 0.35 -0.75 4.76 4.61 2j6kJ1 ASN 28 HB2 0.05 -0.06 -0.05 -0.04 2.88 2.77 2j6kJ1 ASN 28 HB3 0.05 0.02 -0.00 -0.04 2.79 2.83 2j6kJ1 ASN 28 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.99 2j6kJ1 ASN 28 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.67 2j6kJ1 VAL 29 H 0.15 0.63 0.17 -0.55 8.24 8.64 2j6kJ1 VAL 29 HA 0.08 0.27 0.63 -0.75 4.13 4.36 2j6kJ1 VAL 29 HB 0.29 0.03 -0.02 -0.04 2.12 2.38 2j6kJ1 VAL 29 HG13 -0.33 -0.03 -0.27 -0.04 0.97 0.30 2j6kJ1 VAL 29 HG23 0.24 -0.04 -0.20 -0.04 0.95 0.91 2j6kJ1 LYS 30 H -0.02 0.74 0.44 -0.55 8.42 9.03 2j6kJ1 LYS 30 HA 0.02 0.11 0.85 -0.75 4.32 4.54 2j6kJ1 LYS 30 HB2 0.02 0.03 -0.01 -0.04 1.87 1.87 2j6kJ1 LYS 30 HB3 0.00 0.03 0.12 -0.04 1.79 1.90 2j6kJ1 LYS 30 HG2 -0.02 0.05 -0.38 -0.04 1.46 1.07 2j6kJ1 LYS 30 HG3 0.00 -0.01 0.02 -0.04 1.46 1.44 2j6kJ1 LYS 30 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.55 2j6kJ1 LYS 30 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 2j6kJ1 LYS 30 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2j6kJ1 LYS 30 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 2j6kJ1 LYS 31 H 0.01 0.14 0.15 -0.55 8.42 8.16 2j6kJ1 LYS 31 HA -0.05 0.09 0.90 -0.75 4.32 4.51 2j6kJ1 LYS 31 HB2 0.01 -0.03 0.13 -0.04 1.87 1.93 2j6kJ1 LYS 31 HB3 0.00 0.12 0.04 -0.04 1.79 1.91 2j6kJ1 LYS 31 HG2 0.00 -0.00 -0.03 -0.04 1.46 1.39 2j6kJ1 LYS 31 HG3 0.04 0.00 0.01 -0.04 1.46 1.47 2j6kJ1 LYS 31 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 2j6kJ1 LYS 31 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2j6kJ1 LYS 31 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.95 2j6kJ1 LYS 31 HE3 0.08 0.00 -0.03 -0.04 2.99 2.99 2j6kJ1 LEU 32 H -0.02 0.38 0.30 -0.55 8.37 8.48 2j6kJ1 LEU 32 HA -0.02 0.12 0.74 -0.75 4.35 4.44 2j6kJ1 LEU 32 HB2 0.04 0.27 0.03 -0.04 1.64 1.94 2j6kJ1 LEU 32 HB3 -0.01 -0.22 0.07 -0.04 1.64 1.44 2j6kJ1 LEU 32 HG -0.05 0.00 -0.23 -0.04 1.64 1.32 2j6kJ1 LEU 32 HD13 -0.01 -0.02 -0.29 -0.04 0.93 0.56 2j6kJ1 LEU 32 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.72 2j6kJ1 GLN 33 H -0.01 0.09 0.13 -0.55 8.47 8.13 2j6kJ1 GLN 33 HA 0.00 0.10 0.49 -0.75 4.36 4.20 2j6kJ1 GLN 33 HB2 -0.02 -0.05 0.15 -0.04 2.15 2.18 2j6kJ1 GLN 33 HB3 -0.01 0.01 -0.04 -0.04 2.02 1.94 2j6kJ1 GLN 33 HG2 -0.01 0.02 0.04 -0.04 2.40 2.42 2j6kJ1 GLN 33 HG3 -0.01 0.02 0.03 -0.04 2.39 2.39 2j6kJ1 GLN 33 HE21 -0.02 0.00 -0.00 -0.04 6.97 6.92 2j6kJ1 GLN 33 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 2j6kJ1 GLU 34 H -0.02 -0.01 -0.08 -0.55 8.60 7.95 2j6kJ1 GLU 34 HA 0.02 0.02 0.48 -0.75 4.29 4.05 2j6kJ1 GLU 34 HB2 -0.09 -0.02 0.06 -0.04 2.09 2.00 2j6kJ1 GLU 34 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.91 2j6kJ1 GLU 34 HG2 0.22 0.07 -0.22 -0.04 2.34 2.37 2j6kJ1 GLU 34 HG3 0.05 -0.01 0.02 -0.04 2.34 2.37 2j6kJ1 GLU 35 H 0.09 0.08 0.18 -0.55 8.60 8.40 2j6kJ1 GLU 35 HA 0.06 0.10 0.47 -0.75 4.29 4.17 2j6kJ1 GLU 35 HB2 0.05 0.03 0.17 -0.04 2.09 2.30 2j6kJ1 GLU 35 HB3 0.07 -0.02 0.10 -0.04 1.99 2.10 2j6kJ1 GLU 35 HG2 0.03 0.03 0.08 -0.04 2.34 2.44 2j6kJ1 GLU 35 HG3 0.03 0.00 0.04 -0.04 2.34 2.37 2j6kJ1 GLY 36 H 0.02 0.21 0.23 -0.55 8.43 8.35 2j6kJ1 GLY 36 HA2 -0.08 0.00 0.34 -0.51 4.01 3.76 2j6kJ1 GLY 36 HA3 -0.09 0.08 0.27 -0.51 4.01 3.77 2j6kJ1 TRP 37 H 0.13 0.36 -0.24 -0.55 7.97 7.67 2j6kJ1 TRP 37 HA -0.18 0.13 0.97 -0.75 4.62 4.79 2j6kJ1 TRP 37 HB2 -0.10 0.02 -0.15 -0.04 3.23 2.97 2j6kJ1 TRP 37 HB3 -0.15 0.01 -0.10 -0.04 3.23 2.94 2j6kJ1 TRP 37 HD1 -0.04 0.24 -0.29 -0.04 7.22 7.08 2j6kJ1 TRP 37 HE1 -0.01 -0.00 -0.07 -0.04 10.20 10.08 2j6kJ1 TRP 37 HE3 -0.17 0.03 -0.15 -0.04 7.59 7.26 2j6kJ1 TRP 37 HZ2 0.04 0.01 -0.04 -0.04 7.44 7.40 2j6kJ1 TRP 37 HZ3 -0.10 0.03 -0.23 -0.04 7.13 6.80 2j6kJ1 TRP 37 HH2 0.09 0.00 -0.05 -0.04 7.19 7.19 2j6kJ1 LEU 38 H -0.36 0.78 0.38 -0.55 8.37 8.62 2j6kJ1 LEU 38 HA -0.21 0.18 1.06 -0.75 4.35 4.63 2j6kJ1 LEU 38 HB2 -1.18 -0.01 -0.12 -0.04 1.64 0.28 2j6kJ1 LEU 38 HB3 -0.48 0.10 -0.01 -0.04 1.64 1.20 2j6kJ1 LEU 38 HG -0.31 -0.15 -0.32 -0.04 1.64 0.81 2j6kJ1 LEU 38 HD13 -0.49 0.01 -0.19 -0.04 0.93 0.22 2j6kJ1 LEU 38 HD23 -0.13 0.04 -0.13 -0.04 0.89 0.63 2j6kJ1 GLU 39 H -0.19 0.62 0.31 -0.55 8.60 8.80 2j6kJ1 GLU 39 HA -0.13 0.31 0.99 -0.75 4.29 4.71 2j6kJ1 GLU 39 HB2 -0.05 -0.05 -0.09 -0.04 2.09 1.86 2j6kJ1 GLU 39 HB3 -0.04 -0.01 0.06 -0.04 1.99 1.96 2j6kJ1 GLU 39 HG2 0.03 0.03 -0.30 -0.04 2.34 2.06 2j6kJ1 GLU 39 HG3 0.04 0.06 -0.03 -0.04 2.34 2.37 2j6kJ1 GLY 40 H 0.24 0.55 0.30 -0.55 8.43 8.97 2j6kJ1 GLY 40 HA2 0.11 0.30 0.48 -0.51 4.01 4.39 2j6kJ1 GLY 40 HA3 0.26 -0.02 0.17 -0.51 4.01 3.90 2j6kJ1 GLU 41 H 0.10 0.80 0.24 -0.55 8.60 9.19 2j6kJ1 GLU 41 HA 0.06 0.31 0.86 -0.75 4.29 4.77 2j6kJ1 GLU 41 HB2 0.05 0.05 -0.04 -0.04 2.09 2.12 2j6kJ1 GLU 41 HB3 0.05 -0.08 0.07 -0.04 1.99 1.99 2j6kJ1 GLU 41 HG2 0.03 -0.12 -0.18 -0.04 2.34 2.03 2j6kJ1 GLU 41 HG3 0.04 0.03 -0.32 -0.04 2.34 2.04 2j6kJ1 LEU 42 H 0.04 0.83 0.32 -0.55 8.37 9.00 2j6kJ1 LEU 42 HA 0.01 0.10 0.74 -0.75 4.35 4.45 2j6kJ1 LEU 42 HB2 -0.04 0.03 -0.11 -0.04 1.64 1.48 2j6kJ1 LEU 42 HB3 -0.00 0.06 0.06 -0.04 1.64 1.71 2j6kJ1 LEU 42 HG -0.01 -0.00 -0.23 -0.04 1.64 1.36 2j6kJ1 LEU 42 HD13 -0.02 -0.04 0.08 -0.04 0.93 0.92 2j6kJ1 LEU 42 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.76 2j6kJ1 ASN 43 H 0.01 0.18 0.15 -0.55 8.53 8.31 2j6kJ1 ASN 43 HA 0.01 0.00 0.36 -0.75 4.76 4.37 2j6kJ1 ASN 43 HB2 0.00 0.00 0.04 -0.04 2.88 2.88 2j6kJ1 ASN 43 HB3 0.01 0.00 0.18 -0.04 2.79 2.94 2j6kJ1 ASN 43 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 2j6kJ1 ASN 43 HD22 0.00 0.02 0.07 -0.04 7.74 7.79 2j6kJ1 GLY 44 H 0.02 0.06 -0.21 -0.55 8.43 7.74 2j6kJ1 GLY 44 HA2 0.02 -0.00 0.24 -0.51 4.01 3.75 2j6kJ1 GLY 44 HA3 0.01 0.09 0.33 -0.51 4.01 3.94 2j6kJ1 ARG 45 H 0.02 0.42 -0.36 -0.55 8.46 7.99 2j6kJ1 ARG 45 HA 0.02 0.19 0.90 -0.75 4.34 4.70 2j6kJ1 ARG 45 HB2 0.03 -0.01 0.15 -0.04 1.90 2.03 2j6kJ1 ARG 45 HB3 0.02 0.02 -0.07 -0.04 1.80 1.73 2j6kJ1 ARG 45 HG2 0.03 0.06 -0.00 -0.04 1.67 1.72 2j6kJ1 ARG 45 HG3 0.04 0.01 -0.43 -0.04 1.67 1.25 2j6kJ1 ARG 45 HD2 0.03 -0.00 0.00 -0.04 3.22 3.21 2j6kJ1 ARG 45 HD3 0.02 -0.04 0.00 -0.04 3.22 3.16 2j6kJ1 ARG 46 H 0.03 0.16 0.16 -0.55 8.46 8.26 2j6kJ1 ARG 46 HA 0.07 0.39 1.18 -0.75 4.34 5.23 2j6kJ1 ARG 46 HB2 0.03 -0.04 0.05 -0.04 1.90 1.90 2j6kJ1 ARG 46 HB3 0.05 0.02 -0.01 -0.04 1.80 1.83 2j6kJ1 ARG 46 HG2 0.05 0.03 -0.32 -0.04 1.67 1.39 2j6kJ1 ARG 46 HG3 0.04 -0.08 -0.24 -0.04 1.67 1.35 2j6kJ1 ARG 46 HD2 0.03 -0.01 -0.10 -0.04 3.22 3.10 2j6kJ1 ARG 46 HD3 0.03 -0.03 -0.07 -0.04 3.22 3.11 2j6kJ1 GLY 47 H 0.13 0.53 0.36 -0.55 8.43 8.90 2j6kJ1 GLY 47 HA2 0.07 0.11 0.39 -0.51 4.01 4.08 2j6kJ1 GLY 47 HA3 0.12 0.06 0.22 -0.51 4.01 3.90 2j6kJ1 MET 48 H 0.11 0.58 0.50 -0.55 8.47 9.12 2j6kJ1 MET 48 HA 0.02 0.30 0.83 -0.75 4.52 4.92 2j6kJ1 MET 48 HB2 0.06 -0.06 0.08 -0.04 2.15 2.19 2j6kJ1 MET 48 HB3 0.27 -0.02 -0.05 -0.04 2.03 2.18 2j6kJ1 MET 48 HG2 -0.04 0.02 -0.05 -0.04 2.63 2.52 2j6kJ1 MET 48 HG3 -0.05 0.03 0.01 -0.04 2.56 2.50 2j6kJ1 MET 48 HE3 -0.18 0.00 -0.05 -0.04 2.10 1.83 2j6kJ1 PHE 49 H -0.08 0.56 0.39 -0.55 8.34 8.66 2j6kJ1 PHE 49 HA -0.09 0.06 0.42 -0.75 4.62 4.27 2j6kJ1 PHE 49 HB2 -0.33 0.05 0.04 -0.04 3.15 2.86 2j6kJ1 PHE 49 HB3 -0.05 0.15 0.06 -0.04 3.06 3.18 2j6kJ1 PHE 49 HD2 -0.06 0.09 -0.50 -0.04 7.28 6.77 2j6kJ1 PHE 49 HE2 -0.13 -0.02 -0.28 -0.04 7.38 6.91 2j6kJ1 PHE 49 HZ -0.15 0.01 -0.34 -0.04 7.32 6.80 2j6kJ1 PRO 50 HA -1.03 0.25 0.86 -0.51 4.44 4.00 2j6kJ1 PRO 50 HB2 -0.19 -0.09 0.04 -0.04 2.28 1.99 2j6kJ1 PRO 50 HB3 -1.04 0.11 0.15 -0.04 2.02 1.20 2j6kJ1 PRO 50 HG2 -0.91 0.07 0.08 -0.04 2.03 1.22 2j6kJ1 PRO 50 HG3 -1.41 0.05 0.06 -0.04 2.03 0.68 2j6kJ1 PRO 50 HD2 -0.95 0.10 0.18 -0.04 3.68 2.97 2j6kJ1 PRO 50 HD3 -1.45 0.13 0.21 -0.04 3.65 2.50 2j6kJ1 ASP 51 H -0.32 0.58 0.18 -0.55 8.40 8.29 2j6kJ1 ASP 51 HA -0.06 0.07 0.12 -0.75 4.63 4.00 2j6kJ1 ASP 51 HB2 -0.01 0.03 0.01 -0.04 2.71 2.70 2j6kJ1 ASP 51 HB3 -0.12 -0.00 -0.09 -0.04 2.70 2.45 2j6kJ1 ASN 52 H -0.06 0.08 -0.32 -0.55 8.53 7.68 2j6kJ1 ASN 52 HA -0.02 0.18 0.50 -0.75 4.76 4.67 2j6kJ1 ASN 52 HB2 -0.16 0.03 0.14 -0.04 2.88 2.84 2j6kJ1 ASN 52 HB3 -0.09 -0.03 0.06 -0.04 2.79 2.68 2j6kJ1 ASN 52 HD21 -0.18 0.00 -0.04 -0.04 7.03 6.78 2j6kJ1 ASN 52 HD22 -0.23 0.00 -0.00 -0.04 7.74 7.47 2j6kJ1 PHE 53 H 0.26 0.39 -0.39 -0.55 8.34 8.05 2j6kJ1 PHE 53 HA 0.20 0.17 0.85 -0.75 4.62 5.09 2j6kJ1 PHE 53 HB2 -0.01 0.11 0.03 -0.04 3.15 3.25 2j6kJ1 PHE 53 HB3 0.10 0.08 0.09 -0.04 3.06 3.28 2j6kJ1 PHE 53 HD2 0.00 0.05 -0.24 -0.04 7.28 7.05 2j6kJ1 PHE 53 HE2 0.02 0.03 -0.01 -0.04 7.38 7.38 2j6kJ1 PHE 53 HZ 0.09 -0.03 -0.00 -0.04 7.32 7.35 2j6kJ1 VAL 54 H 0.19 0.43 -0.13 -0.55 8.24 8.18 2j6kJ1 VAL 54 HA 0.15 0.11 0.94 -0.75 4.13 4.58 2j6kJ1 VAL 54 HB 0.29 -0.02 -0.15 -0.04 2.12 2.19 2j6kJ1 VAL 54 HG13 0.03 -0.03 -0.38 -0.04 0.97 0.56 2j6kJ1 VAL 54 HG23 0.25 -0.01 -0.21 -0.04 0.95 0.94 2j6kJ1 LYS 55 H 0.23 0.47 0.22 -0.55 8.42 8.79 2j6kJ1 LYS 55 HA 0.13 0.12 0.81 -0.75 4.32 4.62 2j6kJ1 LYS 55 HB2 0.05 0.07 -0.05 -0.04 1.87 1.90 2j6kJ1 LYS 55 HB3 0.03 -0.01 -0.05 -0.04 1.79 1.72 2j6kJ1 LYS 55 HG2 -0.03 -0.04 -0.26 -0.04 1.46 1.09 2j6kJ1 LYS 55 HG3 -0.03 0.04 -0.04 -0.04 1.46 1.38 2j6kJ1 LYS 55 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 2j6kJ1 LYS 55 HD3 -0.01 -0.01 -0.06 -0.04 1.68 1.56 2j6kJ1 LYS 55 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.85 2j6kJ1 LYS 55 HE3 -0.03 0.07 -0.03 -0.04 2.99 2.95 2j6kJ1 GLU 56 H -0.19 0.14 0.11 -0.55 8.60 8.11 2j6kJ1 GLU 56 HA -1.28 0.09 0.46 -0.75 4.29 2.81 2j6kJ1 GLU 56 HB2 -0.55 -0.02 0.06 -0.04 2.09 1.55 2j6kJ1 GLU 56 HB3 -0.25 -0.04 0.03 -0.04 1.99 1.69 2j6kJ1 GLU 56 HG2 -0.32 0.15 -0.10 -0.04 2.34 2.04 2j6kJ1 GLU 56 HG3 -0.55 0.01 -0.06 -0.04 2.34 1.70 2j6kJ1 ILE 57 H -0.27 0.65 0.41 -0.55 8.25 8.50 2j6kJ1 ILE 57 HA -0.08 0.05 0.76 -0.75 4.18 4.15 2j6kJ1 ILE 57 HB -0.05 0.09 0.20 -0.04 1.89 2.09 2j6kJ1 ILE 57 HG12 -0.03 -0.01 -0.06 -0.04 1.49 1.35 2j6kJ1 ILE 57 HG13 -0.06 -0.02 -0.05 -0.04 1.21 1.04 2j6kJ1 ILE 57 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 2j6kJ1 ILE 57 HD13 0.01 -0.02 -0.36 -0.04 0.88 0.47 2j6kJ1 LYS 58 H -0.06 0.16 0.07 -0.55 8.42 8.04 2j6kJ1 LYS 58 HA -0.04 0.20 0.55 -0.75 4.32 4.27 2j6kJ1 LYS 58 HB2 -0.04 0.01 0.06 -0.04 1.87 1.87 2j6kJ1 LYS 58 HB3 -0.03 0.01 0.05 -0.04 1.79 1.78 2j6kJ1 LYS 58 HG2 -0.04 0.01 -0.09 -0.04 1.46 1.30 2j6kJ1 LYS 58 HG3 -0.08 -0.01 -0.49 -0.04 1.46 0.84 2j6kJ1 LYS 58 HD2 -0.05 0.05 -0.05 -0.04 1.69 1.61 2j6kJ1 LYS 58 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 2j6kJ1 LYS 58 HE2 -0.05 -0.01 -0.08 -0.04 2.99 2.81 2j6kJ1 LYS 58 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88