============================================================================= 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 53.530 28.001 24.852 -99.200 -91.000 TYR 7 0.840 55.855 40.122 30.318 -99.200 -91.000 TYR 9 0.840 51.184 41.175 19.979 -99.200 -91.000 HIS 13 0.900 50.215 42.601 10.438 -99.200 -91.000 TRP 36 1.040 55.936 36.405 15.548 -99.200 -91.000 TRP6 36 1.020 53.975 37.574 16.139 -99.200 -91.000 PHE 48 1.000 50.390 32.438 21.210 -99.200 -91.000 PHE 52 1.000 54.646 40.538 24.051 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6fA1 VAL 2 HA 0.04 0.00 0.29 -0.75 4.13 3.70 2j6fA1 VAL 2 HB 0.18 0.01 0.07 -0.04 2.12 2.34 2j6fA1 VAL 2 HG13 -0.03 0.03 -0.04 -0.04 0.97 0.90 2j6fA1 VAL 2 HG23 0.05 -0.00 0.06 -0.04 0.95 1.02 2j6fA1 ASP 3 H 0.03 0.21 0.22 -0.55 8.40 8.31 2j6fA1 ASP 3 HA 0.18 0.17 1.05 -0.75 4.63 5.28 2j6fA1 ASP 3 HB2 0.03 0.02 0.12 -0.04 2.71 2.84 2j6fA1 ASP 3 HB3 0.06 0.01 0.10 -0.04 2.70 2.83 2j6fA1 TYR 4 H 0.24 0.53 0.33 -0.55 8.29 8.84 2j6fA1 TYR 4 HA 0.04 0.21 1.01 -0.75 4.56 5.07 2j6fA1 TYR 4 HB2 0.11 -0.07 -0.06 -0.04 3.06 3.00 2j6fA1 TYR 4 HB3 0.10 0.02 -0.21 -0.04 2.98 2.85 2j6fA1 TYR 4 HD2 0.12 -0.05 -0.53 -0.04 7.15 6.65 2j6fA1 TYR 4 HE2 0.06 0.07 -0.20 -0.04 6.85 6.73 2j6fA1 ILE 5 H 0.07 0.69 0.29 -0.55 8.25 8.75 2j6fA1 ILE 5 HA 0.03 0.24 1.01 -0.75 4.18 4.70 2j6fA1 ILE 5 HB 0.01 0.00 -0.00 -0.04 1.89 1.85 2j6fA1 ILE 5 HG12 0.00 0.02 -0.25 -0.04 1.49 1.22 2j6fA1 ILE 5 HG13 0.00 0.10 -0.04 -0.04 1.21 1.24 2j6fA1 ILE 5 HG23 0.01 0.04 -0.01 -0.04 0.93 0.93 2j6fA1 ILE 5 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 2j6fA1 VAL 6 H 0.01 0.65 0.18 -0.55 8.24 8.53 2j6fA1 VAL 6 HA 0.09 0.13 0.60 -0.75 4.13 4.20 2j6fA1 VAL 6 HB 0.01 -0.03 0.06 -0.04 2.12 2.11 2j6fA1 VAL 6 HG13 0.09 -0.04 -0.48 -0.04 0.97 0.49 2j6fA1 VAL 6 HG23 -0.05 0.02 -0.15 -0.04 0.95 0.73 2j6fA1 GLU 7 H 0.12 0.73 0.41 -0.55 8.60 9.32 2j6fA1 GLU 7 HA -0.14 0.00 0.65 -0.75 4.29 4.05 2j6fA1 GLU 7 HB2 0.12 0.09 -0.26 -0.04 2.09 2.00 2j6fA1 GLU 7 HB3 -0.39 -0.02 -0.08 -0.04 1.99 1.46 2j6fA1 GLU 7 HG2 -0.04 0.00 -0.16 -0.04 2.34 2.09 2j6fA1 GLU 7 HG3 0.05 -0.01 -0.23 -0.04 2.34 2.11 2j6fA1 TYR 8 H 0.21 0.42 0.16 -0.55 8.29 8.53 2j6fA1 TYR 8 HA 0.05 0.11 0.76 -0.75 4.56 4.73 2j6fA1 TYR 8 HB2 -0.11 -0.03 0.08 -0.04 3.06 2.96 2j6fA1 TYR 8 HB3 -0.07 0.07 0.04 -0.04 2.98 2.98 2j6fA1 TYR 8 HD2 -0.09 -0.05 -0.05 -0.04 7.15 6.91 2j6fA1 TYR 8 HE2 -0.08 -0.01 -0.05 -0.04 6.85 6.68 2j6fA1 ASP 9 H 0.21 0.12 0.13 -0.55 8.40 8.31 2j6fA1 ASP 9 HA 0.17 0.10 0.41 -0.75 4.63 4.56 2j6fA1 ASP 9 HB2 0.14 -0.01 0.12 -0.04 2.71 2.93 2j6fA1 ASP 9 HB3 0.10 0.07 0.03 -0.04 2.70 2.86 2j6fA1 TYR 10 H 0.16 0.55 0.35 -0.55 8.29 8.80 2j6fA1 TYR 10 HA -0.00 0.13 0.76 -0.75 4.56 4.70 2j6fA1 TYR 10 HB2 -0.63 0.07 -0.07 -0.04 3.06 2.38 2j6fA1 TYR 10 HB3 -0.15 -0.06 0.10 -0.04 2.98 2.83 2j6fA1 TYR 10 HD2 -0.33 0.09 -0.01 -0.04 7.15 6.86 2j6fA1 TYR 10 HE2 0.05 -0.05 -0.05 -0.04 6.85 6.77 2j6fA1 ASP 11 H -0.61 0.20 0.12 -0.55 8.40 7.56 2j6fA1 ASP 11 HA -0.22 0.08 0.94 -0.75 4.63 4.67 2j6fA1 ASP 11 HB2 -0.24 -0.01 0.10 -0.04 2.71 2.51 2j6fA1 ASP 11 HB3 -0.17 0.12 -0.04 -0.04 2.70 2.57 2j6fA1 ALA 12 H -0.13 0.10 0.02 -0.55 8.40 7.84 2j6fA1 ALA 12 HA 0.05 -0.02 0.35 -0.75 4.34 3.98 2j6fA1 ALA 12 HB3 0.04 0.04 -0.20 -0.04 1.41 1.25 2j6fA1 VAL 13 H 0.06 0.06 0.20 -0.55 8.24 8.01 2j6fA1 VAL 13 HA -0.15 0.27 0.93 -0.75 4.13 4.43 2j6fA1 VAL 13 HB -0.23 -0.00 0.17 -0.04 2.12 2.01 2j6fA1 VAL 13 HG13 -0.08 0.05 -0.04 -0.04 0.97 0.86 2j6fA1 VAL 13 HG23 -0.04 -0.01 -0.04 -0.04 0.95 0.81 2j6fA1 HIS 14 H 0.04 0.13 0.11 -0.55 8.41 8.15 2j6fA1 HIS 14 HA -0.01 0.21 0.51 -0.75 4.63 4.58 2j6fA1 HIS 14 HB2 -0.04 -0.07 -0.01 -0.04 3.26 3.10 2j6fA1 HIS 14 HB3 -0.04 -0.04 0.11 -0.04 3.20 3.19 2j6fA1 HIS 14 HD2 -0.03 -0.02 0.11 -0.04 6.97 6.99 2j6fA1 HIS 14 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.63 2j6fA1 ASP 15 H 0.09 0.19 0.12 -0.55 8.40 8.26 2j6fA1 ASP 15 HA 0.04 0.16 0.37 -0.75 4.63 4.45 2j6fA1 ASP 15 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 2j6fA1 ASP 15 HB3 0.02 0.06 0.07 -0.04 2.70 2.82 2j6fA1 ASP 16 H 0.05 -0.00 -0.27 -0.55 8.40 7.63 2j6fA1 ASP 16 HA 0.03 0.26 0.78 -0.75 4.63 4.95 2j6fA1 ASP 16 HB2 -0.02 -0.00 0.18 -0.04 2.71 2.83 2j6fA1 ASP 16 HB3 -0.02 0.02 0.07 -0.04 2.70 2.73 2j6fA1 GLU 17 H 0.10 0.41 -0.28 -0.55 8.60 8.28 2j6fA1 GLU 17 HA 0.19 0.03 1.04 -0.75 4.29 4.80 2j6fA1 GLU 17 HB2 0.20 -0.05 0.12 -0.04 2.09 2.32 2j6fA1 GLU 17 HB3 0.42 0.16 0.11 -0.04 1.99 2.64 2j6fA1 GLU 17 HG2 0.11 0.04 -0.08 -0.04 2.34 2.37 2j6fA1 GLU 17 HG3 0.09 -0.13 -0.14 -0.04 2.34 2.12 2j6fA1 LEU 18 H 0.29 0.66 0.21 -0.55 8.37 8.99 2j6fA1 LEU 18 HA 0.10 0.18 0.78 -0.75 4.35 4.65 2j6fA1 LEU 18 HB2 0.15 -0.03 -0.15 -0.04 1.64 1.57 2j6fA1 LEU 18 HB3 0.04 0.06 -0.20 -0.04 1.64 1.49 2j6fA1 LEU 18 HG 0.19 -0.15 -0.40 -0.04 1.64 1.23 2j6fA1 LEU 18 HD13 -0.04 0.02 -0.25 -0.04 0.93 0.61 2j6fA1 LEU 18 HD23 0.06 0.04 -0.20 -0.04 0.89 0.74 2j6fA1 THR 19 H 0.05 0.21 0.15 -0.55 8.28 8.14 2j6fA1 THR 19 HA 0.04 0.23 0.94 -0.75 4.39 4.84 2j6fA1 THR 19 HB 0.01 0.01 0.20 -0.04 4.32 4.49 2j6fA1 THR 19 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.15 2j6fA1 ILE 20 H 0.08 0.62 0.34 -0.55 8.25 8.73 2j6fA1 ILE 20 HA -0.00 0.16 0.83 -0.75 4.18 4.42 2j6fA1 ILE 20 HB -0.04 -0.02 -0.07 -0.04 1.89 1.72 2j6fA1 ILE 20 HG12 0.16 0.04 0.12 -0.04 1.49 1.77 2j6fA1 ILE 20 HG13 0.13 0.01 -0.14 -0.04 1.21 1.17 2j6fA1 ILE 20 HG23 -0.09 0.02 -0.43 -0.04 0.93 0.38 2j6fA1 ILE 20 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.74 2j6fA1 ARG 21 H 0.01 0.22 0.15 -0.55 8.46 8.28 2j6fA1 ARG 21 HA 0.05 0.11 0.86 -0.75 4.34 4.61 2j6fA1 ARG 21 HB2 0.01 -0.00 -0.01 -0.04 1.90 1.86 2j6fA1 ARG 21 HB3 0.02 0.06 0.00 -0.04 1.80 1.84 2j6fA1 ARG 21 HG2 0.02 -0.05 -0.52 -0.04 1.67 1.08 2j6fA1 ARG 21 HG3 0.01 0.03 -0.10 -0.04 1.67 1.57 2j6fA1 ARG 21 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 2j6fA1 ARG 21 HD3 0.04 0.02 0.10 -0.04 3.22 3.34 2j6fA1 VAL 22 H 0.03 0.11 0.01 -0.55 8.24 7.83 2j6fA1 VAL 22 HA -0.00 0.09 0.04 -0.75 4.13 3.51 2j6fA1 VAL 22 HB -0.01 -0.02 0.07 -0.04 2.12 2.11 2j6fA1 VAL 22 HG13 -0.06 0.03 -0.12 -0.04 0.97 0.78 2j6fA1 VAL 22 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.66 2j6fA1 GLY 23 H -0.01 0.64 0.29 -0.55 8.43 8.80 2j6fA1 GLY 23 HA2 -0.02 0.01 0.39 -0.51 4.01 3.88 2j6fA1 GLY 23 HA3 -0.01 0.12 0.64 -0.51 4.01 4.25 2j6fA1 GLU 24 H -0.01 0.48 -0.20 -0.55 8.60 8.34 2j6fA1 GLU 24 HA -0.01 0.08 0.51 -0.75 4.29 4.11 2j6fA1 GLU 24 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.12 2j6fA1 GLU 24 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.92 2j6fA1 GLU 24 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 2j6fA1 GLU 24 HG3 -0.01 0.14 -0.03 -0.04 2.34 2.41 2j6fA1 ILE 25 H -0.01 0.15 0.24 -0.55 8.25 8.08 2j6fA1 ILE 25 HA 0.01 0.00 1.03 -0.75 4.18 4.47 2j6fA1 ILE 25 HB 0.00 -0.06 0.17 -0.04 1.89 1.96 2j6fA1 ILE 25 HG12 -0.00 0.05 -0.05 -0.04 1.49 1.45 2j6fA1 ILE 25 HG13 0.00 0.00 0.00 -0.04 1.21 1.17 2j6fA1 ILE 25 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.73 2j6fA1 ILE 25 HD13 0.01 0.02 -0.08 -0.04 0.88 0.78 2j6fA1 ILE 26 H 0.01 0.71 0.28 -0.55 8.25 8.69 2j6fA1 ILE 26 HA -0.06 0.00 0.92 -0.75 4.18 4.29 2j6fA1 ILE 26 HB -0.17 0.00 -0.02 -0.04 1.89 1.66 2j6fA1 ILE 26 HG12 -0.30 0.00 -0.25 -0.04 1.49 0.90 2j6fA1 ILE 26 HG13 -0.22 0.00 -0.32 -0.04 1.21 0.63 2j6fA1 ILE 26 HG23 -0.23 0.00 -0.36 -0.04 0.93 0.30 2j6fA1 ILE 26 HD13 -1.15 -0.00 -0.27 -0.04 0.88 -0.58 2j6fA1 ARG 27 H 0.02 0.67 0.34 -0.55 8.46 8.93 2j6fA1 ARG 27 HA 0.07 0.12 0.74 -0.75 4.34 4.52 2j6fA1 ARG 27 HB2 0.03 -0.03 0.05 -0.04 1.90 1.91 2j6fA1 ARG 27 HB3 0.04 0.05 0.07 -0.04 1.80 1.91 2j6fA1 ARG 27 HG2 0.02 -0.10 -0.23 -0.04 1.67 1.31 2j6fA1 ARG 27 HG3 0.01 0.06 0.12 -0.04 1.67 1.82 2j6fA1 ARG 27 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 2j6fA1 ARG 27 HD3 0.01 0.00 0.00 -0.04 3.22 3.20 2j6fA1 ASN 28 H 0.08 0.20 0.15 -0.55 8.53 8.42 2j6fA1 ASN 28 HA 0.07 0.17 0.37 -0.75 4.76 4.62 2j6fA1 ASN 28 HB2 0.05 -0.05 -0.10 -0.04 2.88 2.74 2j6fA1 ASN 28 HB3 0.05 0.02 -0.14 -0.04 2.79 2.69 2j6fA1 ASN 28 HD21 0.03 0.00 -0.02 -0.04 7.03 7.01 2j6fA1 ASN 28 HD22 0.04 -0.06 -0.02 -0.04 7.74 7.66 2j6fA1 VAL 29 H 0.16 0.71 0.23 -0.55 8.24 8.79 2j6fA1 VAL 29 HA 0.11 0.26 0.64 -0.75 4.13 4.39 2j6fA1 VAL 29 HB 0.33 0.07 -0.07 -0.04 2.12 2.41 2j6fA1 VAL 29 HG13 -0.31 -0.03 -0.28 -0.04 0.97 0.30 2j6fA1 VAL 29 HG23 0.25 -0.06 -0.29 -0.04 0.95 0.81 2j6fA1 LYS 30 H 0.02 0.62 0.41 -0.55 8.42 8.92 2j6fA1 LYS 30 HA 0.03 0.16 0.90 -0.75 4.32 4.67 2j6fA1 LYS 30 HB2 0.01 -0.04 0.10 -0.04 1.87 1.90 2j6fA1 LYS 30 HB3 0.01 0.03 -0.06 -0.04 1.79 1.72 2j6fA1 LYS 30 HG2 0.02 -0.04 -0.05 -0.04 1.46 1.36 2j6fA1 LYS 30 HG3 0.03 0.09 -0.11 -0.04 1.46 1.43 2j6fA1 LYS 30 HD2 0.05 0.13 -0.37 -0.04 1.69 1.47 2j6fA1 LYS 30 HD3 0.04 -0.07 -0.05 -0.04 1.68 1.56 2j6fA1 LYS 30 HE2 0.04 0.01 -0.05 -0.04 2.99 2.94 2j6fA1 LYS 30 HE3 0.03 -0.06 -0.06 -0.04 2.99 2.85 2j6fA1 LYS 31 H 0.01 0.19 0.15 -0.55 8.42 8.22 2j6fA1 LYS 31 HA -0.07 0.08 0.75 -0.75 4.32 4.32 2j6fA1 LYS 31 HB2 0.01 -0.00 0.05 -0.04 1.87 1.88 2j6fA1 LYS 31 HB3 0.01 -0.01 0.13 -0.04 1.79 1.89 2j6fA1 LYS 31 HG2 0.00 0.01 -0.19 -0.04 1.46 1.25 2j6fA1 LYS 31 HG3 -0.02 0.08 0.02 -0.04 1.46 1.50 2j6fA1 LYS 31 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 2j6fA1 LYS 31 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 2j6fA1 LYS 31 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.88 2j6fA1 LYS 31 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2j6fA1 LEU 32 H -0.03 0.40 0.28 -0.55 8.37 8.47 2j6fA1 LEU 32 HA -0.01 0.11 0.59 -0.75 4.35 4.29 2j6fA1 LEU 32 HB2 0.03 0.21 -0.03 -0.04 1.64 1.81 2j6fA1 LEU 32 HB3 -0.00 -0.20 0.02 -0.04 1.64 1.42 2j6fA1 LEU 32 HG -0.04 0.04 -0.18 -0.04 1.64 1.43 2j6fA1 LEU 32 HD13 0.01 -0.01 -0.25 -0.04 0.93 0.63 2j6fA1 LEU 32 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 2j6fA1 GLN 33 H -0.01 0.13 0.12 -0.55 8.47 8.17 2j6fA1 GLN 33 HA 0.00 0.10 0.42 -0.75 4.36 4.13 2j6fA1 GLN 33 HB2 -0.01 -0.05 0.13 -0.04 2.15 2.18 2j6fA1 GLN 33 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.96 2j6fA1 GLN 33 HG2 -0.00 0.03 0.05 -0.04 2.40 2.44 2j6fA1 GLN 33 HG3 -0.01 0.01 0.05 -0.04 2.39 2.40 2j6fA1 GLN 33 HE21 -0.00 0.01 0.01 -0.04 6.97 6.94 2j6fA1 GLN 33 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 2j6fA1 GLU 34 H -0.00 0.01 -0.24 -0.55 8.60 7.82 2j6fA1 GLU 34 HA 0.01 0.04 0.39 -0.75 4.29 3.98 2j6fA1 GLU 34 HB2 -0.06 -0.01 0.04 -0.04 2.09 2.02 2j6fA1 GLU 34 HB3 0.01 -0.04 0.04 -0.04 1.99 1.96 2j6fA1 GLU 34 HG2 0.05 0.08 -0.23 -0.04 2.34 2.20 2j6fA1 GLU 34 HG3 -0.05 0.02 -0.02 -0.04 2.34 2.25 2j6fA1 GLU 35 H 0.05 0.10 0.24 -0.55 8.60 8.45 2j6fA1 GLU 35 HA 0.05 0.00 0.34 -0.75 4.29 3.93 2j6fA1 GLU 35 HB2 0.05 0.00 0.18 -0.04 2.09 2.28 2j6fA1 GLU 35 HB3 0.04 0.00 -0.02 -0.04 1.99 1.98 2j6fA1 GLU 35 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 2j6fA1 GLU 35 HG3 0.02 0.07 0.11 -0.04 2.34 2.51 2j6fA1 GLY 36 H 0.01 0.20 0.20 -0.55 8.43 8.29 2j6fA1 GLY 36 HA2 -0.11 -0.00 0.37 -0.51 4.01 3.76 2j6fA1 GLY 36 HA3 -0.08 0.16 0.62 -0.51 4.01 4.20 2j6fA1 TRP 37 H 0.12 0.43 -0.06 -0.55 7.97 7.91 2j6fA1 TRP 37 HA -0.25 0.15 0.93 -0.75 4.62 4.70 2j6fA1 TRP 37 HB2 -0.11 0.12 -0.04 -0.04 3.23 3.16 2j6fA1 TRP 37 HB3 -0.17 -0.01 -0.04 -0.04 3.23 2.98 2j6fA1 TRP 37 HD1 -0.07 0.26 -0.31 -0.04 7.22 7.06 2j6fA1 TRP 37 HE1 -0.04 0.01 -0.09 -0.04 10.20 10.04 2j6fA1 TRP 37 HE3 -0.17 -0.00 -0.19 -0.04 7.59 7.19 2j6fA1 TRP 37 HZ2 -0.04 0.02 -0.06 -0.04 7.44 7.32 2j6fA1 TRP 37 HZ3 -0.07 0.07 -0.31 -0.04 7.13 6.78 2j6fA1 TRP 37 HH2 -0.03 0.00 -0.06 -0.04 7.19 7.07 2j6fA1 LEU 38 H -0.42 0.62 0.39 -0.55 8.37 8.42 2j6fA1 LEU 38 HA -0.24 0.16 0.93 -0.75 4.35 4.45 2j6fA1 LEU 38 HB2 -1.80 -0.01 -0.11 -0.04 1.64 -0.32 2j6fA1 LEU 38 HB3 -0.63 0.07 -0.04 -0.04 1.64 1.00 2j6fA1 LEU 38 HG -0.45 -0.13 -0.42 -0.04 1.64 0.59 2j6fA1 LEU 38 HD13 -0.68 0.01 -0.22 -0.04 0.93 -0.00 2j6fA1 LEU 38 HD23 -0.21 0.02 -0.11 -0.04 0.89 0.55 2j6fA1 GLU 39 H -0.14 0.63 0.35 -0.55 8.60 8.89 2j6fA1 GLU 39 HA 0.07 0.25 0.89 -0.75 4.29 4.75 2j6fA1 GLU 39 HB2 0.00 -0.06 -0.08 -0.04 2.09 1.91 2j6fA1 GLU 39 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 2j6fA1 GLU 39 HG2 0.06 0.04 -0.12 -0.04 2.34 2.28 2j6fA1 GLU 39 HG3 0.07 -0.01 -0.10 -0.04 2.34 2.25 2j6fA1 GLY 40 H 0.25 0.56 0.35 -0.55 8.43 9.05 2j6fA1 GLY 40 HA2 0.13 0.34 0.44 -0.51 4.01 4.41 2j6fA1 GLY 40 HA3 0.27 -0.03 0.18 -0.51 4.01 3.92 2j6fA1 GLU 41 H 0.06 0.63 0.23 -0.55 8.60 8.98 2j6fA1 GLU 41 HA 0.04 0.00 0.70 -0.75 4.29 4.28 2j6fA1 GLU 41 HB2 0.04 0.00 -0.10 -0.04 2.09 1.99 2j6fA1 GLU 41 HB3 0.03 0.00 0.10 -0.04 1.99 2.08 2j6fA1 GLU 41 HG2 0.02 -0.17 -0.33 -0.04 2.34 1.81 2j6fA1 GLU 41 HG3 0.02 0.04 -0.44 -0.04 2.34 1.92 2j6fA1 LEU 42 H 0.01 0.88 0.30 -0.55 8.37 9.01 2j6fA1 LEU 42 HA -0.02 0.11 0.88 -0.75 4.35 4.57 2j6fA1 LEU 42 HB2 -0.09 -0.03 -0.14 -0.04 1.64 1.33 2j6fA1 LEU 42 HB3 -0.03 0.07 0.04 -0.04 1.64 1.68 2j6fA1 LEU 42 HG -0.02 0.04 -0.24 -0.04 1.64 1.38 2j6fA1 LEU 42 HD13 -0.04 -0.03 0.04 -0.04 0.93 0.86 2j6fA1 LEU 42 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.74 2j6fA1 ASN 43 H -0.01 0.18 0.17 -0.55 8.53 8.32 2j6fA1 ASN 43 HA 0.00 0.05 0.37 -0.75 4.76 4.43 2j6fA1 ASN 43 HB2 0.00 0.20 0.27 -0.04 2.88 3.31 2j6fA1 ASN 43 HB3 0.00 0.02 0.22 -0.04 2.79 2.99 2j6fA1 ASN 43 HD21 -0.00 0.00 -0.03 -0.04 7.03 6.96 2j6fA1 ASN 43 HD22 -0.00 0.06 -0.04 -0.04 7.74 7.72 2j6fA1 GLY 44 H 0.01 0.01 -0.20 -0.55 8.43 7.70 2j6fA1 GLY 44 HA2 0.01 -0.02 0.21 -0.51 4.01 3.70 2j6fA1 GLY 44 HA3 0.01 0.10 0.27 -0.51 4.01 3.88 2j6fA1 ARG 45 H 0.01 0.27 -0.53 -0.55 8.46 7.66 2j6fA1 ARG 45 HA 0.02 0.18 0.95 -0.75 4.34 4.73 2j6fA1 ARG 45 HB2 0.02 0.04 -0.02 -0.04 1.90 1.90 2j6fA1 ARG 45 HB3 0.02 0.10 0.08 -0.04 1.80 1.95 2j6fA1 ARG 45 HG2 0.03 -0.01 -0.38 -0.04 1.67 1.27 2j6fA1 ARG 45 HG3 0.02 -0.02 0.04 -0.04 1.67 1.68 2j6fA1 ARG 45 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 2j6fA1 ARG 45 HD3 0.02 -0.02 0.00 -0.04 3.22 3.19 2j6fA1 ARG 46 H 0.03 0.18 0.14 -0.55 8.46 8.26 2j6fA1 ARG 46 HA 0.06 0.24 0.88 -0.75 4.34 4.77 2j6fA1 ARG 46 HB2 0.03 -0.01 0.08 -0.04 1.90 1.97 2j6fA1 ARG 46 HB3 0.05 0.01 -0.08 -0.04 1.80 1.74 2j6fA1 ARG 46 HG2 0.05 -0.05 -0.27 -0.04 1.67 1.35 2j6fA1 ARG 46 HG3 0.03 -0.02 -0.13 -0.04 1.67 1.51 2j6fA1 ARG 46 HD2 0.03 0.01 -0.08 -0.04 3.22 3.15 2j6fA1 ARG 46 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 2j6fA1 GLY 47 H 0.12 0.58 0.39 -0.55 8.43 8.98 2j6fA1 GLY 47 HA2 0.08 0.15 0.61 -0.51 4.01 4.35 2j6fA1 GLY 47 HA3 0.11 0.05 0.09 -0.51 4.01 3.76 2j6fA1 MET 48 H 0.15 0.62 0.49 -0.55 8.47 9.18 2j6fA1 MET 48 HA 0.16 0.00 0.86 -0.75 4.52 4.78 2j6fA1 MET 48 HB2 0.07 0.00 0.10 -0.04 2.15 2.28 2j6fA1 MET 48 HB3 0.21 0.00 0.05 -0.04 2.03 2.25 2j6fA1 MET 48 HG2 0.02 0.00 -0.05 -0.04 2.63 2.55 2j6fA1 MET 48 HG3 0.02 0.00 0.06 -0.04 2.56 2.60 2j6fA1 MET 48 HE3 -0.39 -0.00 -0.08 -0.04 2.10 1.59 2j6fA1 PHE 49 H -0.09 0.67 0.40 -0.55 8.34 8.77 2j6fA1 PHE 49 HA 0.03 0.15 0.63 -0.75 4.62 4.67 2j6fA1 PHE 49 HB2 -0.15 0.07 -0.00 -0.04 3.15 3.02 2j6fA1 PHE 49 HB3 0.04 0.03 -0.21 -0.04 3.06 2.87 2j6fA1 PHE 49 HD2 -0.06 0.10 -0.34 -0.04 7.28 6.95 2j6fA1 PHE 49 HE2 -0.15 -0.00 -0.41 -0.04 7.38 6.78 2j6fA1 PHE 49 HZ -0.29 0.02 -0.31 -0.04 7.32 6.71 2j6fA1 PRO 50 HA -1.36 0.26 0.70 -0.51 4.44 3.52 2j6fA1 PRO 50 HB2 -0.50 -0.09 -0.00 -0.04 2.28 1.65 2j6fA1 PRO 50 HB3 -1.40 0.08 0.10 -0.04 2.02 0.75 2j6fA1 PRO 50 HG2 -1.41 0.01 0.07 -0.04 2.03 0.66 2j6fA1 PRO 50 HG3 -2.10 0.08 0.05 -0.04 2.03 0.02 2j6fA1 PRO 50 HD2 -0.64 0.12 0.16 -0.04 3.68 3.28 2j6fA1 PRO 50 HD3 -1.34 0.14 0.15 -0.04 3.65 2.55 2j6fA1 ASP 51 H -0.48 0.82 0.29 -0.55 8.40 8.48 2j6fA1 ASP 51 HA -0.17 0.09 0.16 -0.75 4.63 3.96 2j6fA1 ASP 51 HB2 -0.07 0.02 0.01 -0.04 2.71 2.63 2j6fA1 ASP 51 HB3 -0.23 -0.00 -0.20 -0.04 2.70 2.23 2j6fA1 ASN 52 H -0.06 0.09 -0.30 -0.55 8.53 7.72 2j6fA1 ASN 52 HA 0.01 0.26 0.74 -0.75 4.76 5.01 2j6fA1 ASN 52 HB2 -0.12 0.04 0.15 -0.04 2.88 2.91 2j6fA1 ASN 52 HB3 -0.06 -0.01 0.03 -0.04 2.79 2.71 2j6fA1 ASN 52 HD21 -0.03 0.00 -0.03 -0.04 7.03 6.93 2j6fA1 ASN 52 HD22 -0.15 0.02 0.00 -0.04 7.74 7.57 2j6fA1 PHE 53 H 0.26 0.31 -0.35 -0.55 8.34 8.01 2j6fA1 PHE 53 HA 0.18 0.18 0.77 -0.75 4.62 5.00 2j6fA1 PHE 53 HB2 -0.02 0.14 0.01 -0.04 3.15 3.24 2j6fA1 PHE 53 HB3 0.12 0.06 0.10 -0.04 3.06 3.30 2j6fA1 PHE 53 HD2 -0.02 -0.04 -0.36 -0.04 7.28 6.83 2j6fA1 PHE 53 HE2 -0.01 0.06 -0.02 -0.04 7.38 7.37 2j6fA1 PHE 53 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 2j6fA1 VAL 54 H 0.20 0.36 -0.20 -0.55 8.24 8.06 2j6fA1 VAL 54 HA 0.19 0.08 0.98 -0.75 4.13 4.63 2j6fA1 VAL 54 HB 0.38 0.01 -0.15 -0.04 2.12 2.31 2j6fA1 VAL 54 HG13 0.18 -0.04 -0.38 -0.04 0.97 0.69 2j6fA1 VAL 54 HG23 0.31 -0.01 -0.22 -0.04 0.95 0.99 2j6fA1 LYS 55 H 0.17 0.58 0.28 -0.55 8.42 8.89 2j6fA1 LYS 55 HA 0.11 0.17 0.82 -0.75 4.32 4.67 2j6fA1 LYS 55 HB2 0.05 0.01 -0.10 -0.04 1.87 1.80 2j6fA1 LYS 55 HB3 0.02 -0.05 0.04 -0.04 1.79 1.76 2j6fA1 LYS 55 HG2 -0.05 0.25 -0.18 -0.04 1.46 1.44 2j6fA1 LYS 55 HG3 -0.00 -0.02 0.07 -0.04 1.46 1.46 2j6fA1 LYS 55 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 2j6fA1 LYS 55 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.52 2j6fA1 LYS 55 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2j6fA1 LYS 55 HE3 -0.03 0.10 -0.00 -0.04 2.99 3.01 2j6fA1 GLU 56 H -0.16 0.14 0.09 -0.55 8.60 8.13 2j6fA1 GLU 56 HA -1.29 0.08 0.56 -0.75 4.29 2.88 2j6fA1 GLU 56 HB2 -0.56 -0.03 0.06 -0.04 2.09 1.52 2j6fA1 GLU 56 HB3 -0.23 -0.03 0.07 -0.04 1.99 1.76 2j6fA1 GLU 56 HG2 -0.24 0.10 -0.41 -0.04 2.34 1.75 2j6fA1 GLU 56 HG3 -0.51 0.04 -0.02 -0.04 2.34 1.81 2j6fA1 ILE 57 H -0.28 0.68 0.40 -0.55 8.25 8.50 2j6fA1 ILE 57 HA -0.08 0.06 0.71 -0.75 4.18 4.12 2j6fA1 ILE 57 HB -0.06 -0.02 0.14 -0.04 1.89 1.92 2j6fA1 ILE 57 HG12 -0.03 0.03 -0.06 -0.04 1.49 1.38 2j6fA1 ILE 57 HG13 -0.05 -0.05 -0.10 -0.04 1.21 0.97 2j6fA1 ILE 57 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 2j6fA1 ILE 57 HD13 0.00 -0.03 -0.24 -0.04 0.88 0.57 2j6fA1 LYS 58 H -0.06 0.18 0.06 -0.55 8.42 8.05 2j6fA1 LYS 58 HA -0.04 0.06 0.63 -0.75 4.32 4.21 2j6fA1 LYS 58 HB2 -0.04 0.04 0.05 -0.04 1.87 1.89 2j6fA1 LYS 58 HB3 -0.03 -0.07 0.05 -0.04 1.79 1.70 2j6fA1 LYS 58 HG2 -0.07 0.01 -0.24 -0.04 1.46 1.13 2j6fA1 LYS 58 HG3 -0.08 0.05 -0.31 -0.04 1.46 1.08 2j6fA1 LYS 58 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.58 2j6fA1 LYS 58 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.57 2j6fA1 LYS 58 HE2 -0.06 -0.01 -0.08 -0.04 2.99 2.81 2j6fA1 LYS 58 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84