============================================================================= 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 4.341 56.123 20.131 -99.200 -91.000 TYR 7 0.840 4.130 49.689 8.164 -99.200 -91.000 TYR 9 0.840 13.033 56.831 9.297 -99.200 -91.000 HIS 13 0.900 20.382 64.177 7.906 -99.200 -91.000 TRP 36 1.040 10.447 65.010 11.896 -99.200 -91.000 TRP6 36 1.020 12.117 63.529 11.140 -99.200 -91.000 PHE 48 1.000 10.692 57.031 16.815 -99.200 -91.000 PHE 52 1.000 8.486 55.256 8.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6kG1 VAL 2 HA 0.06 -0.04 0.29 -0.75 4.13 3.69 2j6kG1 VAL 2 HB 0.16 0.07 0.12 -0.04 2.12 2.43 2j6kG1 VAL 2 HG13 0.13 0.00 -0.08 -0.04 0.97 0.98 2j6kG1 VAL 2 HG23 0.06 -0.01 0.06 -0.04 0.95 1.02 2j6kG1 ASP 3 H 0.06 0.15 0.19 -0.55 8.40 8.26 2j6kG1 ASP 3 HA 0.19 0.25 1.08 -0.75 4.63 5.39 2j6kG1 ASP 3 HB2 0.05 -0.02 0.12 -0.04 2.71 2.82 2j6kG1 ASP 3 HB3 0.07 0.06 -0.01 -0.04 2.70 2.78 2j6kG1 TYR 4 H 0.30 0.64 0.33 -0.55 8.29 9.00 2j6kG1 TYR 4 HA 0.05 0.20 1.07 -0.75 4.56 5.12 2j6kG1 TYR 4 HB2 0.14 -0.02 -0.03 -0.04 3.06 3.10 2j6kG1 TYR 4 HB3 0.10 -0.02 -0.14 -0.04 2.98 2.88 2j6kG1 TYR 4 HD2 0.11 -0.05 -0.53 -0.04 7.15 6.64 2j6kG1 TYR 4 HE2 0.06 0.05 -0.19 -0.04 6.85 6.73 2j6kG1 ILE 5 H 0.06 0.58 0.25 -0.55 8.25 8.60 2j6kG1 ILE 5 HA 0.04 0.22 0.96 -0.75 4.18 4.64 2j6kG1 ILE 5 HB 0.01 -0.03 0.01 -0.04 1.89 1.84 2j6kG1 ILE 5 HG12 -0.01 0.07 -0.13 -0.04 1.49 1.39 2j6kG1 ILE 5 HG13 0.00 0.09 -0.07 -0.04 1.21 1.19 2j6kG1 ILE 5 HG23 0.00 0.02 -0.07 -0.04 0.93 0.85 2j6kG1 ILE 5 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.78 2j6kG1 VAL 6 H 0.01 0.71 0.19 -0.55 8.24 8.60 2j6kG1 VAL 6 HA 0.07 0.11 0.68 -0.75 4.13 4.24 2j6kG1 VAL 6 HB -0.01 -0.05 -0.01 -0.04 2.12 2.01 2j6kG1 VAL 6 HG13 0.05 -0.03 -0.57 -0.04 0.97 0.39 2j6kG1 VAL 6 HG23 -0.07 0.02 -0.15 -0.04 0.95 0.71 2j6kG1 GLU 7 H 0.09 0.73 0.39 -0.55 8.60 9.27 2j6kG1 GLU 7 HA -0.17 0.10 0.80 -0.75 4.29 4.27 2j6kG1 GLU 7 HB2 0.02 0.12 -0.13 -0.04 2.09 2.05 2j6kG1 GLU 7 HB3 -0.41 -0.04 0.00 -0.04 1.99 1.50 2j6kG1 GLU 7 HG2 0.01 -0.01 -0.37 -0.04 2.34 1.93 2j6kG1 GLU 7 HG3 0.06 0.06 -0.31 -0.04 2.34 2.10 2j6kG1 TYR 8 H 0.19 0.40 0.15 -0.55 8.29 8.49 2j6kG1 TYR 8 HA 0.10 0.06 0.74 -0.75 4.56 4.70 2j6kG1 TYR 8 HB2 0.20 -0.01 0.05 -0.04 3.06 3.26 2j6kG1 TYR 8 HB3 0.19 0.04 0.03 -0.04 2.98 3.19 2j6kG1 TYR 8 HD2 0.00 -0.02 -0.02 -0.04 7.15 7.08 2j6kG1 TYR 8 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.74 2j6kG1 ASP 9 H 0.20 0.10 0.13 -0.55 8.40 8.28 2j6kG1 ASP 9 HA 0.11 0.11 0.47 -0.75 4.63 4.57 2j6kG1 ASP 9 HB2 0.12 -0.01 0.13 -0.04 2.71 2.90 2j6kG1 ASP 9 HB3 0.06 0.08 0.05 -0.04 2.70 2.84 2j6kG1 TYR 10 H 0.08 0.47 0.34 -0.55 8.29 8.63 2j6kG1 TYR 10 HA -0.25 0.12 0.71 -0.75 4.56 4.39 2j6kG1 TYR 10 HB2 -0.66 0.08 0.00 -0.04 3.06 2.44 2j6kG1 TYR 10 HB3 -0.20 -0.06 0.10 -0.04 2.98 2.78 2j6kG1 TYR 10 HD2 -0.61 0.12 0.01 -0.04 7.15 6.63 2j6kG1 TYR 10 HE2 -0.05 -0.03 -0.01 -0.04 6.85 6.72 2j6kG1 ASP 11 H -0.80 0.20 0.11 -0.55 8.40 7.36 2j6kG1 ASP 11 HA -0.23 0.10 0.89 -0.75 4.63 4.63 2j6kG1 ASP 11 HB2 -0.28 -0.02 0.09 -0.04 2.71 2.46 2j6kG1 ASP 11 HB3 -0.19 0.10 -0.07 -0.04 2.70 2.51 2j6kG1 ALA 12 H -0.14 0.10 0.05 -0.55 8.40 7.86 2j6kG1 ALA 12 HA -0.02 0.01 0.35 -0.75 4.34 3.92 2j6kG1 ALA 12 HB3 0.02 0.04 -0.22 -0.04 1.41 1.21 2j6kG1 VAL 13 H 0.06 0.09 0.21 -0.55 8.24 8.04 2j6kG1 VAL 13 HA -0.14 0.20 0.79 -0.75 4.13 4.23 2j6kG1 VAL 13 HB 0.09 -0.04 0.10 -0.04 2.12 2.23 2j6kG1 VAL 13 HG13 -0.32 -0.01 0.03 -0.04 0.97 0.63 2j6kG1 VAL 13 HG23 -0.07 0.05 -0.03 -0.04 0.95 0.86 2j6kG1 HIS 14 H 0.10 0.12 0.07 -0.55 8.41 8.16 2j6kG1 HIS 14 HA 0.01 0.22 0.74 -0.75 4.63 4.85 2j6kG1 HIS 14 HB2 0.01 -0.05 -0.01 -0.04 3.26 3.18 2j6kG1 HIS 14 HB3 -0.01 -0.04 0.08 -0.04 3.20 3.20 2j6kG1 HIS 14 HD2 0.09 -0.06 -0.16 -0.04 6.97 6.79 2j6kG1 HIS 14 HE1 0.01 0.00 -0.00 -0.04 7.75 7.72 2j6kG1 ASP 15 H 0.09 0.18 0.13 -0.55 8.40 8.25 2j6kG1 ASP 15 HA 0.03 0.12 0.31 -0.75 4.63 4.34 2j6kG1 ASP 15 HB2 0.03 -0.04 0.11 -0.04 2.71 2.77 2j6kG1 ASP 15 HB3 0.02 0.07 0.05 -0.04 2.70 2.80 2j6kG1 ASP 16 H 0.05 -0.03 -0.32 -0.55 8.40 7.55 2j6kG1 ASP 16 HA 0.02 0.25 0.64 -0.75 4.63 4.78 2j6kG1 ASP 16 HB2 -0.04 0.01 0.15 -0.04 2.71 2.78 2j6kG1 ASP 16 HB3 -0.03 0.00 0.04 -0.04 2.70 2.68 2j6kG1 GLU 17 H 0.09 0.44 -0.20 -0.55 8.60 8.38 2j6kG1 GLU 17 HA 0.16 -0.06 1.08 -0.75 4.29 4.72 2j6kG1 GLU 17 HB2 0.19 -0.08 0.07 -0.04 2.09 2.23 2j6kG1 GLU 17 HB3 0.39 0.20 0.10 -0.04 1.99 2.64 2j6kG1 GLU 17 HG2 0.18 0.03 -0.10 -0.04 2.34 2.40 2j6kG1 GLU 17 HG3 0.15 -0.12 -0.05 -0.04 2.34 2.28 2j6kG1 LEU 18 H 0.29 0.77 0.20 -0.55 8.37 9.09 2j6kG1 LEU 18 HA 0.08 0.15 0.70 -0.75 4.35 4.53 2j6kG1 LEU 18 HB2 0.23 0.05 -0.14 -0.04 1.64 1.73 2j6kG1 LEU 18 HB3 0.01 0.01 -0.34 -0.04 1.64 1.29 2j6kG1 LEU 18 HG 0.18 -0.08 -0.26 -0.04 1.64 1.44 2j6kG1 LEU 18 HD13 -0.06 -0.00 -0.29 -0.04 0.93 0.54 2j6kG1 LEU 18 HD23 0.05 0.04 -0.23 -0.04 0.89 0.72 2j6kG1 THR 19 H 0.03 0.19 0.12 -0.55 8.28 8.07 2j6kG1 THR 19 HA -0.01 0.17 0.89 -0.75 4.39 4.69 2j6kG1 THR 19 HB -0.01 0.01 0.19 -0.04 4.32 4.47 2j6kG1 THR 19 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.13 2j6kG1 ILE 20 H 0.02 0.55 0.28 -0.55 8.25 8.55 2j6kG1 ILE 20 HA -0.04 0.21 0.95 -0.75 4.18 4.55 2j6kG1 ILE 20 HB -0.08 -0.03 -0.11 -0.04 1.89 1.63 2j6kG1 ILE 20 HG12 0.07 0.06 0.06 -0.04 1.49 1.65 2j6kG1 ILE 20 HG13 0.05 -0.08 -0.11 -0.04 1.21 1.03 2j6kG1 ILE 20 HG23 -0.23 0.00 -0.36 -0.04 0.93 0.31 2j6kG1 ILE 20 HD13 -0.16 0.00 -0.17 -0.04 0.88 0.52 2j6kG1 ARG 21 H -0.02 0.24 0.11 -0.55 8.46 8.23 2j6kG1 ARG 21 HA 0.02 0.09 0.91 -0.75 4.34 4.60 2j6kG1 ARG 21 HB2 -0.01 0.00 0.00 -0.04 1.90 1.85 2j6kG1 ARG 21 HB3 0.00 0.07 -0.04 -0.04 1.80 1.79 2j6kG1 ARG 21 HG2 -0.01 -0.03 -0.55 -0.04 1.67 1.04 2j6kG1 ARG 21 HG3 -0.00 0.02 -0.12 -0.04 1.67 1.52 2j6kG1 ARG 21 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 2j6kG1 ARG 21 HD3 0.02 -0.02 0.08 -0.04 3.22 3.25 2j6kG1 VAL 22 H 0.02 0.08 0.02 -0.55 8.24 7.81 2j6kG1 VAL 22 HA -0.02 0.10 0.03 -0.75 4.13 3.48 2j6kG1 VAL 22 HB -0.01 -0.05 0.07 -0.04 2.12 2.09 2j6kG1 VAL 22 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.77 2j6kG1 VAL 22 HG23 -0.04 -0.01 -0.20 -0.04 0.95 0.66 2j6kG1 GLY 23 H -0.03 0.61 0.26 -0.55 8.43 8.72 2j6kG1 GLY 23 HA2 -0.02 -0.01 0.39 -0.51 4.01 3.86 2j6kG1 GLY 23 HA3 -0.02 0.07 0.49 -0.51 4.01 4.05 2j6kG1 GLU 24 H -0.01 0.54 -0.20 -0.55 8.60 8.37 2j6kG1 GLU 24 HA -0.01 0.06 0.61 -0.75 4.29 4.19 2j6kG1 GLU 24 HB2 -0.03 -0.05 0.12 -0.04 2.09 2.09 2j6kG1 GLU 24 HB3 -0.03 0.00 0.04 -0.04 1.99 1.97 2j6kG1 GLU 24 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.30 2j6kG1 GLU 24 HG3 -0.01 0.18 -0.02 -0.04 2.34 2.45 2j6kG1 ILE 25 H -0.00 0.14 0.22 -0.55 8.25 8.06 2j6kG1 ILE 25 HA 0.02 0.21 0.94 -0.75 4.18 4.60 2j6kG1 ILE 25 HB 0.01 -0.07 0.19 -0.04 1.89 1.99 2j6kG1 ILE 25 HG12 0.00 0.02 0.07 -0.04 1.49 1.54 2j6kG1 ILE 25 HG13 0.01 -0.02 0.03 -0.04 1.21 1.19 2j6kG1 ILE 25 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 2j6kG1 ILE 25 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 2j6kG1 ILE 26 H 0.04 0.64 0.22 -0.55 8.25 8.61 2j6kG1 ILE 26 HA -0.01 0.21 0.92 -0.75 4.18 4.54 2j6kG1 ILE 26 HB 0.03 -0.06 0.04 -0.04 1.89 1.86 2j6kG1 ILE 26 HG12 -0.30 0.04 -0.25 -0.04 1.49 0.93 2j6kG1 ILE 26 HG13 -0.14 -0.06 -0.36 -0.04 1.21 0.61 2j6kG1 ILE 26 HG23 0.08 0.02 -0.35 -0.04 0.93 0.64 2j6kG1 ILE 26 HD13 -0.67 -0.01 -0.26 -0.04 0.88 -0.10 2j6kG1 ARG 27 H 0.04 0.68 0.36 -0.55 8.46 8.99 2j6kG1 ARG 27 HA 0.07 0.04 0.48 -0.75 4.34 4.19 2j6kG1 ARG 27 HB2 0.04 -0.02 0.11 -0.04 1.90 1.99 2j6kG1 ARG 27 HB3 0.04 0.00 0.01 -0.04 1.80 1.81 2j6kG1 ARG 27 HG2 0.03 -0.01 -0.02 -0.04 1.67 1.64 2j6kG1 ARG 27 HG3 0.03 0.10 0.10 -0.04 1.67 1.86 2j6kG1 ARG 27 HD2 0.02 -0.08 -0.02 -0.04 3.22 3.11 2j6kG1 ARG 27 HD3 0.03 0.01 -0.01 -0.04 3.22 3.20 2j6kG1 ASN 28 H 0.08 0.14 0.08 -0.55 8.53 8.29 2j6kG1 ASN 28 HA 0.07 0.18 0.35 -0.75 4.76 4.61 2j6kG1 ASN 28 HB2 0.04 -0.07 -0.07 -0.04 2.88 2.74 2j6kG1 ASN 28 HB3 0.05 0.03 0.01 -0.04 2.79 2.83 2j6kG1 ASN 28 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 2j6kG1 ASN 28 HD22 0.03 -0.04 -0.00 -0.04 7.74 7.68 2j6kG1 VAL 29 H 0.13 0.59 0.14 -0.55 8.24 8.55 2j6kG1 VAL 29 HA 0.04 0.28 0.71 -0.75 4.13 4.42 2j6kG1 VAL 29 HB 0.07 0.05 0.00 -0.04 2.12 2.21 2j6kG1 VAL 29 HG13 -0.41 -0.04 -0.30 -0.04 0.97 0.18 2j6kG1 VAL 29 HG23 0.10 -0.03 -0.27 -0.04 0.95 0.72 2j6kG1 LYS 30 H -0.03 0.76 0.45 -0.55 8.42 9.05 2j6kG1 LYS 30 HA 0.01 0.15 0.97 -0.75 4.32 4.69 2j6kG1 LYS 30 HB2 -0.02 -0.07 0.09 -0.04 1.87 1.84 2j6kG1 LYS 30 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 2j6kG1 LYS 30 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 2j6kG1 LYS 30 HG3 0.02 0.16 -0.22 -0.04 1.46 1.38 2j6kG1 LYS 30 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.59 2j6kG1 LYS 30 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2j6kG1 LYS 30 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2j6kG1 LYS 30 HE3 0.02 0.09 -0.04 -0.04 2.99 3.01 2j6kG1 LYS 31 H -0.00 0.13 0.15 -0.55 8.42 8.15 2j6kG1 LYS 31 HA -0.05 0.10 0.85 -0.75 4.32 4.47 2j6kG1 LYS 31 HB2 0.01 -0.02 0.11 -0.04 1.87 1.92 2j6kG1 LYS 31 HB3 0.00 0.09 0.07 -0.04 1.79 1.91 2j6kG1 LYS 31 HG2 -0.00 0.00 -0.05 -0.04 1.46 1.37 2j6kG1 LYS 31 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 2j6kG1 LYS 31 HD2 0.03 -0.00 0.00 -0.04 1.69 1.68 2j6kG1 LYS 31 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2j6kG1 LYS 31 HE2 0.08 -0.01 -0.06 -0.04 2.99 2.96 2j6kG1 LYS 31 HE3 0.09 0.01 -0.04 -0.04 2.99 3.02 2j6kG1 LEU 32 H -0.01 0.38 0.29 -0.55 8.37 8.48 2j6kG1 LEU 32 HA -0.02 0.16 0.85 -0.75 4.35 4.58 2j6kG1 LEU 32 HB2 0.01 0.23 -0.01 -0.04 1.64 1.83 2j6kG1 LEU 32 HB3 -0.04 -0.19 0.01 -0.04 1.64 1.38 2j6kG1 LEU 32 HG -0.06 0.02 -0.28 -0.04 1.64 1.28 2j6kG1 LEU 32 HD13 -0.11 -0.01 -0.19 -0.04 0.93 0.57 2j6kG1 LEU 32 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 2j6kG1 GLN 33 H -0.03 0.10 0.13 -0.55 8.47 8.13 2j6kG1 GLN 33 HA 0.00 0.09 0.39 -0.75 4.36 4.09 2j6kG1 GLN 33 HB2 -0.03 -0.05 0.14 -0.04 2.15 2.17 2j6kG1 GLN 33 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.95 2j6kG1 GLN 33 HG2 -0.01 0.03 0.03 -0.04 2.40 2.42 2j6kG1 GLN 33 HG3 -0.02 0.01 0.04 -0.04 2.39 2.39 2j6kG1 GLN 33 HE21 -0.01 -0.00 0.00 -0.04 6.97 6.92 2j6kG1 GLN 33 HE22 -0.01 0.01 0.00 -0.04 7.69 7.66 2j6kG1 GLU 34 H -0.02 -0.02 -0.15 -0.55 8.60 7.86 2j6kG1 GLU 34 HA 0.07 0.03 0.47 -0.75 4.29 4.10 2j6kG1 GLU 34 HB2 -0.04 -0.04 -0.01 -0.04 2.09 1.96 2j6kG1 GLU 34 HB3 0.24 0.07 -0.03 -0.04 1.99 2.23 2j6kG1 GLU 34 HG2 -0.23 0.02 -0.02 -0.04 2.34 2.07 2j6kG1 GLU 34 HG3 -0.03 0.04 0.00 -0.04 2.34 2.30 2j6kG1 GLU 35 H 0.13 0.08 0.18 -0.55 8.60 8.45 2j6kG1 GLU 35 HA 0.06 0.12 0.47 -0.75 4.29 4.18 2j6kG1 GLU 35 HB2 0.05 0.05 0.16 -0.04 2.09 2.30 2j6kG1 GLU 35 HB3 0.05 -0.02 0.13 -0.04 1.99 2.11 2j6kG1 GLU 35 HG2 0.00 -0.01 -0.07 -0.04 2.34 2.22 2j6kG1 GLU 35 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 2j6kG1 GLY 36 H 0.01 0.20 0.22 -0.55 8.43 8.32 2j6kG1 GLY 36 HA2 -0.07 -0.00 0.35 -0.51 4.01 3.78 2j6kG1 GLY 36 HA3 -0.14 0.10 0.42 -0.51 4.01 3.87 2j6kG1 TRP 37 H 0.16 0.37 -0.26 -0.55 7.97 7.69 2j6kG1 TRP 37 HA -0.16 0.11 0.96 -0.75 4.62 4.78 2j6kG1 TRP 37 HB2 -0.10 0.03 -0.11 -0.04 3.23 3.01 2j6kG1 TRP 37 HB3 -0.15 0.04 -0.13 -0.04 3.23 2.95 2j6kG1 TRP 37 HD1 -0.04 -0.01 -0.36 -0.04 7.22 6.76 2j6kG1 TRP 37 HE1 -0.01 -0.00 -0.08 -0.04 10.20 10.06 2j6kG1 TRP 37 HE3 -0.12 0.00 -0.18 -0.04 7.59 7.25 2j6kG1 TRP 37 HZ2 0.03 0.00 -0.05 -0.04 7.44 7.38 2j6kG1 TRP 37 HZ3 0.06 0.01 -0.17 -0.04 7.13 6.99 2j6kG1 TRP 37 HH2 0.12 -0.02 -0.05 -0.04 7.19 7.20 2j6kG1 LEU 38 H -0.30 0.73 0.34 -0.55 8.37 8.59 2j6kG1 LEU 38 HA -0.19 0.18 1.01 -0.75 4.35 4.60 2j6kG1 LEU 38 HB2 -1.08 0.01 -0.08 -0.04 1.64 0.46 2j6kG1 LEU 38 HB3 -0.49 0.09 -0.04 -0.04 1.64 1.17 2j6kG1 LEU 38 HG -0.21 -0.18 -0.40 -0.04 1.64 0.81 2j6kG1 LEU 38 HD13 -0.34 0.00 -0.19 -0.04 0.93 0.36 2j6kG1 LEU 38 HD23 -0.15 0.01 -0.11 -0.04 0.89 0.61 2j6kG1 GLU 39 H -0.17 0.68 0.31 -0.55 8.60 8.87 2j6kG1 GLU 39 HA -0.11 0.34 0.93 -0.75 4.29 4.69 2j6kG1 GLU 39 HB2 -0.01 0.05 -0.03 -0.04 2.09 2.06 2j6kG1 GLU 39 HB3 -0.07 -0.10 -0.11 -0.04 1.99 1.66 2j6kG1 GLU 39 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.21 2j6kG1 GLU 39 HG3 -0.00 0.05 -0.19 -0.04 2.34 2.16 2j6kG1 GLY 40 H 0.23 0.57 0.32 -0.55 8.43 9.00 2j6kG1 GLY 40 HA2 0.10 0.30 0.52 -0.51 4.01 4.43 2j6kG1 GLY 40 HA3 0.25 -0.03 0.14 -0.51 4.01 3.86 2j6kG1 GLU 41 H 0.08 0.68 0.21 -0.55 8.60 9.03 2j6kG1 GLU 41 HA 0.05 0.34 0.75 -0.75 4.29 4.68 2j6kG1 GLU 41 HB2 0.05 0.17 0.07 -0.04 2.09 2.33 2j6kG1 GLU 41 HB3 0.03 -0.14 0.02 -0.04 1.99 1.87 2j6kG1 GLU 41 HG2 0.03 0.02 -0.29 -0.04 2.34 2.06 2j6kG1 GLU 41 HG3 0.03 0.01 -0.18 -0.04 2.34 2.16 2j6kG1 LEU 42 H 0.02 0.82 0.31 -0.55 8.37 8.98 2j6kG1 LEU 42 HA -0.00 0.11 0.78 -0.75 4.35 4.49 2j6kG1 LEU 42 HB2 -0.05 0.01 -0.09 -0.04 1.64 1.46 2j6kG1 LEU 42 HB3 -0.02 0.04 0.05 -0.04 1.64 1.67 2j6kG1 LEU 42 HG -0.02 0.02 -0.27 -0.04 1.64 1.33 2j6kG1 LEU 42 HD13 -0.02 -0.03 0.02 -0.04 0.93 0.86 2j6kG1 LEU 42 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.76 2j6kG1 ASN 43 H 0.00 0.18 0.13 -0.55 8.53 8.30 2j6kG1 ASN 43 HA 0.00 0.03 0.38 -0.75 4.76 4.41 2j6kG1 ASN 43 HB2 -0.00 -0.03 -0.11 -0.04 2.88 2.69 2j6kG1 ASN 43 HB3 0.00 0.12 0.20 -0.04 2.79 3.08 2j6kG1 ASN 43 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 2j6kG1 ASN 43 HD22 -0.00 -0.03 0.08 -0.04 7.74 7.75 2j6kG1 GLY 44 H 0.01 0.04 -0.20 -0.55 8.43 7.73 2j6kG1 GLY 44 HA2 0.01 -0.02 0.23 -0.51 4.01 3.73 2j6kG1 GLY 44 HA3 0.01 0.08 0.31 -0.51 4.01 3.90 2j6kG1 ARG 45 H 0.01 0.33 -0.48 -0.55 8.46 7.77 2j6kG1 ARG 45 HA 0.02 0.13 0.89 -0.75 4.34 4.63 2j6kG1 ARG 45 HB2 0.02 0.20 0.10 -0.04 1.90 2.18 2j6kG1 ARG 45 HB3 0.03 0.03 -0.09 -0.04 1.80 1.73 2j6kG1 ARG 45 HG2 0.01 -0.00 0.02 -0.04 1.67 1.66 2j6kG1 ARG 45 HG3 0.01 0.06 -0.06 -0.04 1.67 1.65 2j6kG1 ARG 45 HD2 0.01 -0.05 0.02 -0.04 3.22 3.16 2j6kG1 ARG 45 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2j6kG1 ARG 46 H 0.03 0.16 0.16 -0.55 8.46 8.24 2j6kG1 ARG 46 HA 0.06 0.36 1.07 -0.75 4.34 5.07 2j6kG1 ARG 46 HB2 0.02 -0.04 0.09 -0.04 1.90 1.93 2j6kG1 ARG 46 HB3 0.03 0.01 -0.04 -0.04 1.80 1.77 2j6kG1 ARG 46 HG2 0.04 0.05 -0.22 -0.04 1.67 1.49 2j6kG1 ARG 46 HG3 0.03 -0.06 -0.18 -0.04 1.67 1.41 2j6kG1 ARG 46 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 2j6kG1 ARG 46 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.11 2j6kG1 GLY 47 H 0.12 0.56 0.33 -0.55 8.43 8.89 2j6kG1 GLY 47 HA2 0.06 0.13 0.41 -0.51 4.01 4.09 2j6kG1 GLY 47 HA3 0.11 0.04 0.19 -0.51 4.01 3.84 2j6kG1 MET 48 H 0.11 0.52 0.55 -0.55 8.47 9.10 2j6kG1 MET 48 HA 0.02 0.34 0.80 -0.75 4.52 4.92 2j6kG1 MET 48 HB2 -0.05 0.17 0.13 -0.04 2.15 2.36 2j6kG1 MET 48 HB3 0.07 -0.09 -0.05 -0.04 2.03 1.92 2j6kG1 MET 48 HG2 -0.03 -0.01 -0.02 -0.04 2.63 2.53 2j6kG1 MET 48 HG3 -0.15 0.01 -0.07 -0.04 2.56 2.30 2j6kG1 MET 48 HE3 -0.25 0.01 -0.05 -0.04 2.10 1.76 2j6kG1 PHE 49 H -0.10 0.56 0.36 -0.55 8.34 8.61 2j6kG1 PHE 49 HA 0.04 0.06 0.44 -0.75 4.62 4.41 2j6kG1 PHE 49 HB2 -0.17 0.03 0.02 -0.04 3.15 3.00 2j6kG1 PHE 49 HB3 0.08 0.15 0.01 -0.04 3.06 3.26 2j6kG1 PHE 49 HD2 0.01 0.07 -0.48 -0.04 7.28 6.84 2j6kG1 PHE 49 HE2 -0.06 -0.02 -0.28 -0.04 7.38 6.97 2j6kG1 PHE 49 HZ -0.15 0.01 -0.32 -0.04 7.32 6.82 2j6kG1 PRO 50 HA -0.37 0.20 0.86 -0.51 4.44 4.61 2j6kG1 PRO 50 HB2 -0.06 -0.07 0.08 -0.04 2.28 2.19 2j6kG1 PRO 50 HB3 -0.67 0.14 0.17 -0.04 2.02 1.62 2j6kG1 PRO 50 HG2 -0.67 0.06 0.08 -0.04 2.03 1.46 2j6kG1 PRO 50 HG3 -0.99 0.04 0.06 -0.04 2.03 1.10 2j6kG1 PRO 50 HD2 -1.11 0.10 0.18 -0.04 3.68 2.81 2j6kG1 PRO 50 HD3 -1.26 0.12 0.20 -0.04 3.65 2.68 2j6kG1 ASP 51 H -0.15 0.50 0.15 -0.55 8.40 8.36 2j6kG1 ASP 51 HA 0.03 0.06 0.24 -0.75 4.63 4.21 2j6kG1 ASP 51 HB2 0.04 0.04 -0.03 -0.04 2.71 2.73 2j6kG1 ASP 51 HB3 -0.04 -0.00 -0.06 -0.04 2.70 2.55 2j6kG1 ASN 52 H -0.05 0.07 -0.25 -0.55 8.53 7.75 2j6kG1 ASN 52 HA -0.12 0.05 0.42 -0.75 4.76 4.35 2j6kG1 ASN 52 HB2 -0.16 -0.03 0.07 -0.04 2.88 2.72 2j6kG1 ASN 52 HB3 -0.08 0.01 -0.06 -0.04 2.79 2.62 2j6kG1 ASN 52 HD21 -0.33 0.00 -0.00 -0.04 7.03 6.67 2j6kG1 ASN 52 HD22 -0.21 -0.02 0.02 -0.04 7.74 7.49 2j6kG1 PHE 53 H 0.30 0.38 -0.42 -0.55 8.34 8.04 2j6kG1 PHE 53 HA 0.21 0.17 0.62 -0.75 4.62 4.86 2j6kG1 PHE 53 HB2 0.06 0.06 -0.03 -0.04 3.15 3.19 2j6kG1 PHE 53 HB3 0.15 0.15 0.07 -0.04 3.06 3.39 2j6kG1 PHE 53 HD2 0.00 0.07 -0.17 -0.04 7.28 7.15 2j6kG1 PHE 53 HE2 -0.05 -0.01 -0.01 -0.04 7.38 7.28 2j6kG1 PHE 53 HZ 0.07 -0.02 -0.01 -0.04 7.32 7.32 2j6kG1 VAL 54 H 0.24 0.40 -0.09 -0.55 8.24 8.23 2j6kG1 VAL 54 HA 0.19 0.10 1.06 -0.75 4.13 4.72 2j6kG1 VAL 54 HB 0.36 -0.03 -0.08 -0.04 2.12 2.33 2j6kG1 VAL 54 HG13 0.12 -0.03 -0.33 -0.04 0.97 0.69 2j6kG1 VAL 54 HG23 0.41 -0.00 -0.20 -0.04 0.95 1.11 2j6kG1 LYS 55 H 0.21 0.45 0.23 -0.55 8.42 8.75 2j6kG1 LYS 55 HA 0.08 0.13 0.79 -0.75 4.32 4.57 2j6kG1 LYS 55 HB2 0.05 0.03 -0.22 -0.04 1.87 1.69 2j6kG1 LYS 55 HB3 0.01 -0.05 -0.00 -0.04 1.79 1.70 2j6kG1 LYS 55 HG2 -0.05 0.09 -0.02 -0.04 1.46 1.45 2j6kG1 LYS 55 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 2j6kG1 LYS 55 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 2j6kG1 LYS 55 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.56 2j6kG1 LYS 55 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.80 2j6kG1 LYS 55 HE3 -0.05 0.21 -0.04 -0.04 2.99 3.07 2j6kG1 GLU 56 H -0.23 0.13 0.11 -0.55 8.60 8.06 2j6kG1 GLU 56 HA -1.33 0.09 0.39 -0.75 4.29 2.68 2j6kG1 GLU 56 HB2 -0.49 -0.02 0.07 -0.04 2.09 1.61 2j6kG1 GLU 56 HB3 -0.24 -0.04 0.01 -0.04 1.99 1.67 2j6kG1 GLU 56 HG2 -0.29 0.16 -0.15 -0.04 2.34 2.02 2j6kG1 GLU 56 HG3 -0.52 0.01 -0.05 -0.04 2.34 1.73 2j6kG1 ILE 57 H -0.25 0.68 0.41 -0.55 8.25 8.54 2j6kG1 ILE 57 HA -0.08 0.05 0.83 -0.75 4.18 4.22 2j6kG1 ILE 57 HB -0.03 0.08 0.19 -0.04 1.89 2.08 2j6kG1 ILE 57 HG12 -0.02 -0.01 -0.04 -0.04 1.49 1.38 2j6kG1 ILE 57 HG13 -0.04 -0.02 -0.07 -0.04 1.21 1.04 2j6kG1 ILE 57 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 2j6kG1 ILE 57 HD13 0.02 -0.01 -0.26 -0.04 0.88 0.58 2j6kG1 LYS 58 H -0.06 0.16 0.04 -0.55 8.42 8.02 2j6kG1 LYS 58 HA -0.03 0.20 0.53 -0.75 4.32 4.26 2j6kG1 LYS 58 HB2 -0.05 0.02 -0.13 -0.04 1.87 1.67 2j6kG1 LYS 58 HB3 -0.03 0.01 0.05 -0.04 1.79 1.77 2j6kG1 LYS 58 HG2 -0.02 0.03 0.05 -0.04 1.46 1.49 2j6kG1 LYS 58 HG3 -0.02 -0.00 -0.00 -0.04 1.46 1.39 2j6kG1 LYS 58 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.65 2j6kG1 LYS 58 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.65 2j6kG1 LYS 58 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 2j6kG1 LYS 58 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94