============================================================================= 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 49.893 41.757 -2.155 -99.200 -91.000 TYR 7 0.840 39.182 48.710 -7.363 -99.200 -91.000 TYR 9 0.840 42.791 52.748 3.129 -99.200 -91.000 HIS 13 0.900 42.228 56.130 12.661 -99.200 -91.000 TRP 36 1.040 42.480 45.925 8.264 -99.200 -91.000 TRP6 36 1.020 42.768 48.213 7.741 -99.200 -91.000 PHE 48 1.000 48.408 47.873 1.833 -99.200 -91.000 PHE 52 1.000 40.742 49.918 -0.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6kA1 VAL 2 HA 0.04 -0.05 0.29 -0.75 4.13 3.66 2j6kA1 VAL 2 HB 0.17 0.04 0.10 -0.04 2.12 2.39 2j6kA1 VAL 2 HG13 0.05 0.02 -0.07 -0.04 0.97 0.93 2j6kA1 VAL 2 HG23 0.06 -0.01 0.06 -0.04 0.95 1.02 2j6kA1 ASP 3 H 0.03 0.16 0.21 -0.55 8.40 8.25 2j6kA1 ASP 3 HA 0.18 0.24 1.09 -0.75 4.63 5.39 2j6kA1 ASP 3 HB2 0.03 -0.03 0.10 -0.04 2.71 2.77 2j6kA1 ASP 3 HB3 0.06 0.07 0.07 -0.04 2.70 2.86 2j6kA1 TYR 4 H 0.23 0.64 0.36 -0.55 8.29 8.97 2j6kA1 TYR 4 HA 0.04 0.15 1.05 -0.75 4.56 5.05 2j6kA1 TYR 4 HB2 0.11 -0.00 -0.05 -0.04 3.06 3.07 2j6kA1 TYR 4 HB3 0.08 -0.02 -0.21 -0.04 2.98 2.79 2j6kA1 TYR 4 HD2 0.08 -0.04 -0.58 -0.04 7.15 6.57 2j6kA1 TYR 4 HE2 0.05 0.05 -0.18 -0.04 6.85 6.72 2j6kA1 ILE 5 H 0.06 0.60 0.30 -0.55 8.25 8.66 2j6kA1 ILE 5 HA 0.03 0.23 0.99 -0.75 4.18 4.68 2j6kA1 ILE 5 HB 0.00 -0.02 0.00 -0.04 1.89 1.83 2j6kA1 ILE 5 HG12 -0.01 0.06 -0.26 -0.04 1.49 1.23 2j6kA1 ILE 5 HG13 -0.00 0.08 -0.03 -0.04 1.21 1.21 2j6kA1 ILE 5 HG23 -0.00 0.03 -0.01 -0.04 0.93 0.90 2j6kA1 ILE 5 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 2j6kA1 VAL 6 H -0.00 0.65 0.20 -0.55 8.24 8.55 2j6kA1 VAL 6 HA 0.04 0.12 0.66 -0.75 4.13 4.20 2j6kA1 VAL 6 HB -0.02 -0.01 0.08 -0.04 2.12 2.12 2j6kA1 VAL 6 HG13 0.02 -0.04 -0.52 -0.04 0.97 0.39 2j6kA1 VAL 6 HG23 -0.11 -0.00 -0.15 -0.04 0.95 0.65 2j6kA1 GLU 7 H 0.07 0.81 0.42 -0.55 8.60 9.35 2j6kA1 GLU 7 HA -0.17 0.10 0.84 -0.75 4.29 4.31 2j6kA1 GLU 7 HB2 -0.03 0.11 -0.13 -0.04 2.09 2.00 2j6kA1 GLU 7 HB3 -0.47 -0.03 -0.01 -0.04 1.99 1.43 2j6kA1 GLU 7 HG2 -0.09 -0.02 -0.15 -0.04 2.34 2.05 2j6kA1 GLU 7 HG3 -0.00 0.04 -0.24 -0.04 2.34 2.09 2j6kA1 TYR 8 H 0.20 0.41 0.21 -0.55 8.29 8.56 2j6kA1 TYR 8 HA 0.10 0.10 0.73 -0.75 4.56 4.73 2j6kA1 TYR 8 HB2 0.25 -0.02 0.04 -0.04 3.06 3.28 2j6kA1 TYR 8 HB3 0.19 0.03 0.07 -0.04 2.98 3.23 2j6kA1 TYR 8 HD2 -0.00 -0.01 0.01 -0.04 7.15 7.11 2j6kA1 TYR 8 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.76 2j6kA1 ASP 9 H 0.21 0.10 0.13 -0.55 8.40 8.30 2j6kA1 ASP 9 HA 0.08 0.14 0.59 -0.75 4.63 4.69 2j6kA1 ASP 9 HB2 0.10 -0.02 0.13 -0.04 2.71 2.88 2j6kA1 ASP 9 HB3 0.04 0.07 0.05 -0.04 2.70 2.82 2j6kA1 TYR 10 H -0.00 0.56 0.36 -0.55 8.29 8.66 2j6kA1 TYR 10 HA -0.27 0.12 0.62 -0.75 4.56 4.28 2j6kA1 TYR 10 HB2 -1.92 0.05 0.02 -0.04 3.06 1.18 2j6kA1 TYR 10 HB3 -0.55 -0.02 0.10 -0.04 2.98 2.47 2j6kA1 TYR 10 HD2 -0.38 0.09 -0.01 -0.04 7.15 6.81 2j6kA1 TYR 10 HE2 0.06 -0.01 -0.04 -0.04 6.85 6.82 2j6kA1 ASP 11 H -0.69 0.20 0.11 -0.55 8.40 7.47 2j6kA1 ASP 11 HA -0.28 0.11 1.00 -0.75 4.63 4.70 2j6kA1 ASP 11 HB2 -0.25 -0.02 0.08 -0.04 2.71 2.48 2j6kA1 ASP 11 HB3 -0.19 0.11 -0.04 -0.04 2.70 2.54 2j6kA1 ALA 12 H -0.18 0.10 0.01 -0.55 8.40 7.78 2j6kA1 ALA 12 HA -0.05 -0.02 0.32 -0.75 4.34 3.83 2j6kA1 ALA 12 HB3 0.03 0.04 -0.20 -0.04 1.41 1.24 2j6kA1 VAL 13 H 0.02 0.03 0.22 -0.55 8.24 7.96 2j6kA1 VAL 13 HA -0.19 0.26 0.95 -0.75 4.13 4.40 2j6kA1 VAL 13 HB -0.06 -0.03 0.11 -0.04 2.12 2.10 2j6kA1 VAL 13 HG13 -0.58 -0.01 0.00 -0.04 0.97 0.34 2j6kA1 VAL 13 HG23 -0.12 0.03 -0.05 -0.04 0.95 0.77 2j6kA1 HIS 14 H 0.08 0.05 0.15 -0.55 8.41 8.14 2j6kA1 HIS 14 HA 0.01 0.27 0.64 -0.75 4.63 4.80 2j6kA1 HIS 14 HB2 0.00 -0.07 0.02 -0.04 3.26 3.17 2j6kA1 HIS 14 HB3 -0.00 -0.04 0.18 -0.04 3.20 3.29 2j6kA1 HIS 14 HD2 0.04 -0.05 -0.11 -0.04 6.97 6.81 2j6kA1 HIS 14 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 2j6kA1 ASP 15 H 0.11 0.17 0.15 -0.55 8.40 8.28 2j6kA1 ASP 15 HA 0.05 0.15 0.29 -0.75 4.63 4.36 2j6kA1 ASP 15 HB2 0.04 -0.04 0.13 -0.04 2.71 2.79 2j6kA1 ASP 15 HB3 0.03 0.07 0.06 -0.04 2.70 2.82 2j6kA1 ASP 16 H 0.07 -0.02 -0.22 -0.55 8.40 7.68 2j6kA1 ASP 16 HA 0.04 0.21 0.51 -0.75 4.63 4.64 2j6kA1 ASP 16 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 2j6kA1 ASP 16 HB3 -0.01 0.00 0.06 -0.04 2.70 2.71 2j6kA1 GLU 17 H 0.12 0.32 -0.40 -0.55 8.60 8.09 2j6kA1 GLU 17 HA 0.23 0.21 1.00 -0.75 4.29 4.98 2j6kA1 GLU 17 HB2 0.22 -0.05 0.13 -0.04 2.09 2.35 2j6kA1 GLU 17 HB3 0.48 0.12 0.09 -0.04 1.99 2.64 2j6kA1 GLU 17 HG2 0.29 0.08 -0.10 -0.04 2.34 2.57 2j6kA1 GLU 17 HG3 0.16 -0.14 -0.15 -0.04 2.34 2.17 2j6kA1 LEU 18 H 0.32 0.65 0.12 -0.55 8.37 8.92 2j6kA1 LEU 18 HA 0.10 0.15 0.74 -0.75 4.35 4.59 2j6kA1 LEU 18 HB2 0.24 0.02 -0.18 -0.04 1.64 1.68 2j6kA1 LEU 18 HB3 0.02 0.03 -0.33 -0.04 1.64 1.31 2j6kA1 LEU 18 HG 0.16 -0.07 -0.22 -0.04 1.64 1.46 2j6kA1 LEU 18 HD13 0.03 -0.00 -0.28 -0.04 0.93 0.64 2j6kA1 LEU 18 HD23 0.04 0.04 -0.14 -0.04 0.89 0.79 2j6kA1 THR 19 H 0.03 0.19 0.12 -0.55 8.28 8.07 2j6kA1 THR 19 HA -0.01 0.16 0.83 -0.75 4.39 4.62 2j6kA1 THR 19 HB -0.02 0.02 0.18 -0.04 4.32 4.46 2j6kA1 THR 19 HG23 -0.05 0.03 -0.01 -0.04 1.22 1.15 2j6kA1 ILE 20 H -0.00 0.60 0.34 -0.55 8.25 8.64 2j6kA1 ILE 20 HA -0.06 0.16 0.81 -0.75 4.18 4.34 2j6kA1 ILE 20 HB -0.14 -0.03 -0.07 -0.04 1.89 1.60 2j6kA1 ILE 20 HG12 -0.01 0.04 0.08 -0.04 1.49 1.57 2j6kA1 ILE 20 HG13 -0.05 -0.03 -0.14 -0.04 1.21 0.96 2j6kA1 ILE 20 HG23 -0.26 0.02 -0.47 -0.04 0.93 0.18 2j6kA1 ILE 20 HD13 -0.31 -0.00 -0.16 -0.04 0.88 0.37 2j6kA1 ARG 21 H -0.04 0.23 0.10 -0.55 8.46 8.21 2j6kA1 ARG 21 HA 0.01 0.09 0.89 -0.75 4.34 4.58 2j6kA1 ARG 21 HB2 -0.02 -0.00 -0.00 -0.04 1.90 1.84 2j6kA1 ARG 21 HB3 -0.01 0.08 -0.06 -0.04 1.80 1.77 2j6kA1 ARG 21 HG2 -0.02 -0.04 -0.41 -0.04 1.67 1.16 2j6kA1 ARG 21 HG3 -0.01 0.03 -0.11 -0.04 1.67 1.54 2j6kA1 ARG 21 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 2j6kA1 ARG 21 HD3 0.00 0.06 0.04 -0.04 3.22 3.28 2j6kA1 VAL 22 H 0.01 0.08 -0.03 -0.55 8.24 7.75 2j6kA1 VAL 22 HA -0.02 0.10 0.04 -0.75 4.13 3.49 2j6kA1 VAL 22 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 2j6kA1 VAL 22 HG13 -0.05 0.03 -0.15 -0.04 0.97 0.75 2j6kA1 VAL 22 HG23 -0.02 0.01 -0.19 -0.04 0.95 0.72 2j6kA1 GLY 23 H -0.03 0.67 0.28 -0.55 8.43 8.80 2j6kA1 GLY 23 HA2 -0.02 -0.01 0.39 -0.51 4.01 3.86 2j6kA1 GLY 23 HA3 -0.02 0.11 0.68 -0.51 4.01 4.27 2j6kA1 GLU 24 H -0.02 0.52 -0.06 -0.55 8.60 8.49 2j6kA1 GLU 24 HA -0.01 0.07 0.63 -0.75 4.29 4.22 2j6kA1 GLU 24 HB2 -0.04 -0.08 0.09 -0.04 2.09 2.01 2j6kA1 GLU 24 HB3 -0.03 0.01 0.09 -0.04 1.99 2.03 2j6kA1 GLU 24 HG2 -0.02 -0.00 -0.01 -0.04 2.34 2.27 2j6kA1 GLU 24 HG3 -0.02 0.23 -0.02 -0.04 2.34 2.49 2j6kA1 ILE 25 H -0.01 0.14 0.23 -0.55 8.25 8.06 2j6kA1 ILE 25 HA 0.02 0.23 1.00 -0.75 4.18 4.67 2j6kA1 ILE 25 HB 0.01 -0.06 0.13 -0.04 1.89 1.93 2j6kA1 ILE 25 HG12 0.00 0.00 0.09 -0.04 1.49 1.54 2j6kA1 ILE 25 HG13 0.00 -0.02 0.05 -0.04 1.21 1.20 2j6kA1 ILE 25 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 2j6kA1 ILE 25 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 2j6kA1 ILE 26 H 0.03 0.54 0.22 -0.55 8.25 8.50 2j6kA1 ILE 26 HA -0.01 0.23 0.86 -0.75 4.18 4.51 2j6kA1 ILE 26 HB 0.08 -0.08 -0.01 -0.04 1.89 1.84 2j6kA1 ILE 26 HG12 -0.07 0.06 -0.14 -0.04 1.49 1.30 2j6kA1 ILE 26 HG13 -0.50 -0.01 -0.22 -0.04 1.21 0.44 2j6kA1 ILE 26 HG23 -0.01 0.00 -0.29 -0.04 0.93 0.59 2j6kA1 ILE 26 HD13 -0.17 -0.02 -0.39 -0.04 0.88 0.26 2j6kA1 ARG 27 H 0.05 0.72 0.35 -0.55 8.46 9.02 2j6kA1 ARG 27 HA 0.08 0.11 0.80 -0.75 4.34 4.57 2j6kA1 ARG 27 HB2 0.04 0.02 -0.04 -0.04 1.90 1.88 2j6kA1 ARG 27 HB3 0.04 -0.01 0.02 -0.04 1.80 1.81 2j6kA1 ARG 27 HG2 0.03 0.18 0.22 -0.04 1.67 2.06 2j6kA1 ARG 27 HG3 0.03 -0.07 0.03 -0.04 1.67 1.62 2j6kA1 ARG 27 HD2 0.02 0.01 -0.00 -0.04 3.22 3.21 2j6kA1 ARG 27 HD3 0.02 -0.04 0.04 -0.04 3.22 3.19 2j6kA1 ASN 28 H 0.08 0.18 0.11 -0.55 8.53 8.36 2j6kA1 ASN 28 HA 0.07 0.16 0.36 -0.75 4.76 4.59 2j6kA1 ASN 28 HB2 0.04 -0.07 -0.10 -0.04 2.88 2.71 2j6kA1 ASN 28 HB3 0.05 0.08 -0.04 -0.04 2.79 2.84 2j6kA1 ASN 28 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 2j6kA1 ASN 28 HD22 0.03 -0.04 -0.01 -0.04 7.74 7.68 2j6kA1 VAL 29 H 0.14 0.57 0.17 -0.55 8.24 8.57 2j6kA1 VAL 29 HA 0.06 0.29 0.64 -0.75 4.13 4.36 2j6kA1 VAL 29 HB 0.21 0.05 0.01 -0.04 2.12 2.35 2j6kA1 VAL 29 HG13 -0.39 -0.04 -0.26 -0.04 0.97 0.24 2j6kA1 VAL 29 HG23 0.16 -0.03 -0.23 -0.04 0.95 0.81 2j6kA1 LYS 30 H -0.02 0.64 0.44 -0.55 8.42 8.93 2j6kA1 LYS 30 HA 0.02 0.15 0.96 -0.75 4.32 4.70 2j6kA1 LYS 30 HB2 -0.01 -0.04 0.00 -0.04 1.87 1.78 2j6kA1 LYS 30 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 2j6kA1 LYS 30 HG2 0.03 0.10 -0.54 -0.04 1.46 1.00 2j6kA1 LYS 30 HG3 0.02 0.03 -0.04 -0.04 1.46 1.42 2j6kA1 LYS 30 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 2j6kA1 LYS 30 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 2j6kA1 LYS 30 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.88 2j6kA1 LYS 30 HE3 0.03 0.06 -0.09 -0.04 2.99 2.94 2j6kA1 LYS 31 H 0.00 0.12 0.16 -0.55 8.42 8.14 2j6kA1 LYS 31 HA -0.05 0.13 0.80 -0.75 4.32 4.45 2j6kA1 LYS 31 HB2 -0.00 0.09 0.10 -0.04 1.87 2.02 2j6kA1 LYS 31 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.81 2j6kA1 LYS 31 HG2 0.01 -0.02 0.06 -0.04 1.46 1.46 2j6kA1 LYS 31 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 2j6kA1 LYS 31 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 2j6kA1 LYS 31 HD3 0.03 -0.03 0.08 -0.04 1.68 1.72 2j6kA1 LYS 31 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 2j6kA1 LYS 31 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2j6kA1 LEU 32 H -0.01 0.32 0.27 -0.55 8.37 8.41 2j6kA1 LEU 32 HA -0.01 0.16 0.82 -0.75 4.35 4.56 2j6kA1 LEU 32 HB2 0.05 0.28 0.09 -0.04 1.64 2.01 2j6kA1 LEU 32 HB3 -0.01 -0.27 0.04 -0.04 1.64 1.35 2j6kA1 LEU 32 HG -0.02 0.02 -0.34 -0.04 1.64 1.26 2j6kA1 LEU 32 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.71 2j6kA1 LEU 32 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.69 2j6kA1 GLN 33 H -0.02 0.14 0.11 -0.55 8.47 8.16 2j6kA1 GLN 33 HA -0.00 0.09 0.42 -0.75 4.36 4.11 2j6kA1 GLN 33 HB2 -0.02 -0.01 -0.05 -0.04 2.15 2.03 2j6kA1 GLN 33 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2j6kA1 GLN 33 HG2 -0.03 -0.04 0.12 -0.04 2.40 2.42 2j6kA1 GLN 33 HG3 -0.02 0.02 0.03 -0.04 2.39 2.38 2j6kA1 GLN 33 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 2j6kA1 GLN 33 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.64 2j6kA1 GLU 34 H -0.01 0.01 -0.24 -0.55 8.60 7.81 2j6kA1 GLU 34 HA 0.02 0.06 0.42 -0.75 4.29 4.04 2j6kA1 GLU 34 HB2 -0.06 -0.03 0.02 -0.04 2.09 1.98 2j6kA1 GLU 34 HB3 0.01 0.08 -0.02 -0.04 1.99 2.02 2j6kA1 GLU 34 HG2 -0.17 0.04 -0.02 -0.04 2.34 2.15 2j6kA1 GLU 34 HG3 -0.06 0.02 -0.06 -0.04 2.34 2.20 2j6kA1 GLU 35 H 0.08 0.10 0.21 -0.55 8.60 8.44 2j6kA1 GLU 35 HA 0.06 0.00 0.53 -0.75 4.29 4.13 2j6kA1 GLU 35 HB2 0.06 0.00 0.19 -0.04 2.09 2.30 2j6kA1 GLU 35 HB3 0.04 0.00 0.02 -0.04 1.99 2.01 2j6kA1 GLU 35 HG2 0.03 0.00 0.08 -0.04 2.34 2.41 2j6kA1 GLU 35 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 2j6kA1 GLY 36 H 0.02 0.20 0.20 -0.55 8.43 8.31 2j6kA1 GLY 36 HA2 -0.09 -0.00 0.36 -0.51 4.01 3.76 2j6kA1 GLY 36 HA3 -0.09 0.17 0.60 -0.51 4.01 4.18 2j6kA1 TRP 37 H 0.15 0.35 -0.08 -0.55 7.97 7.84 2j6kA1 TRP 37 HA -0.17 0.14 1.02 -0.75 4.62 4.86 2j6kA1 TRP 37 HB2 -0.09 0.06 -0.07 -0.04 3.23 3.09 2j6kA1 TRP 37 HB3 -0.14 0.04 -0.12 -0.04 3.23 2.97 2j6kA1 TRP 37 HD1 -0.03 0.17 -0.37 -0.04 7.22 6.94 2j6kA1 TRP 37 HE1 0.01 0.01 -0.08 -0.04 10.20 10.09 2j6kA1 TRP 37 HE3 -0.14 0.05 -0.22 -0.04 7.59 7.24 2j6kA1 TRP 37 HZ2 0.07 0.01 -0.05 -0.04 7.44 7.43 2j6kA1 TRP 37 HZ3 0.01 0.05 -0.21 -0.04 7.13 6.94 2j6kA1 TRP 37 HH2 0.17 -0.01 -0.05 -0.04 7.19 7.26 2j6kA1 LEU 38 H -0.41 0.77 0.36 -0.55 8.37 8.55 2j6kA1 LEU 38 HA -0.19 0.21 1.01 -0.75 4.35 4.62 2j6kA1 LEU 38 HB2 -1.07 0.01 -0.09 -0.04 1.64 0.45 2j6kA1 LEU 38 HB3 -0.46 0.06 0.01 -0.04 1.64 1.21 2j6kA1 LEU 38 HG -0.26 -0.16 -0.39 -0.04 1.64 0.79 2j6kA1 LEU 38 HD13 -0.43 0.01 -0.18 -0.04 0.93 0.29 2j6kA1 LEU 38 HD23 -0.14 0.02 -0.11 -0.04 0.89 0.61 2j6kA1 GLU 39 H -0.19 0.58 0.32 -0.55 8.60 8.77 2j6kA1 GLU 39 HA -0.05 0.21 0.91 -0.75 4.29 4.61 2j6kA1 GLU 39 HB2 -0.04 -0.06 -0.18 -0.04 2.09 1.76 2j6kA1 GLU 39 HB3 -0.03 0.03 0.09 -0.04 1.99 2.03 2j6kA1 GLU 39 HG2 0.03 0.04 -0.17 -0.04 2.34 2.20 2j6kA1 GLU 39 HG3 0.03 -0.01 -0.13 -0.04 2.34 2.19 2j6kA1 GLY 40 H 0.23 0.66 0.34 -0.55 8.43 9.12 2j6kA1 GLY 40 HA2 0.10 0.27 0.36 -0.51 4.01 4.23 2j6kA1 GLY 40 HA3 0.22 -0.02 0.27 -0.51 4.01 3.98 2j6kA1 GLU 41 H 0.09 0.62 0.21 -0.55 8.60 8.97 2j6kA1 GLU 41 HA 0.06 0.33 0.87 -0.75 4.29 4.80 2j6kA1 GLU 41 HB2 0.05 0.06 0.01 -0.04 2.09 2.17 2j6kA1 GLU 41 HB3 0.04 -0.08 0.13 -0.04 1.99 2.04 2j6kA1 GLU 41 HG2 0.03 -0.12 -0.21 -0.04 2.34 1.99 2j6kA1 GLU 41 HG3 0.04 0.02 -0.33 -0.04 2.34 2.03 2j6kA1 LEU 42 H 0.03 0.85 0.33 -0.55 8.37 9.03 2j6kA1 LEU 42 HA 0.00 0.11 0.77 -0.75 4.35 4.47 2j6kA1 LEU 42 HB2 -0.05 -0.00 -0.07 -0.04 1.64 1.48 2j6kA1 LEU 42 HB3 -0.01 0.05 0.10 -0.04 1.64 1.73 2j6kA1 LEU 42 HG -0.02 0.01 -0.17 -0.04 1.64 1.42 2j6kA1 LEU 42 HD13 -0.02 -0.03 0.07 -0.04 0.93 0.91 2j6kA1 LEU 42 HD23 -0.06 0.02 -0.02 -0.04 0.89 0.78 2j6kA1 ASN 43 H 0.00 0.17 0.13 -0.55 8.53 8.29 2j6kA1 ASN 43 HA 0.00 0.02 0.38 -0.75 4.76 4.42 2j6kA1 ASN 43 HB2 -0.00 -0.03 -0.06 -0.04 2.88 2.75 2j6kA1 ASN 43 HB3 0.00 0.15 -0.01 -0.04 2.79 2.89 2j6kA1 ASN 43 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.01 2j6kA1 ASN 43 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 2j6kA1 GLY 44 H 0.01 0.03 -0.14 -0.55 8.43 7.79 2j6kA1 GLY 44 HA2 0.01 -0.03 0.26 -0.51 4.01 3.74 2j6kA1 GLY 44 HA3 0.01 0.07 0.30 -0.51 4.01 3.89 2j6kA1 ARG 45 H 0.02 0.37 -0.52 -0.55 8.46 7.78 2j6kA1 ARG 45 HA 0.02 0.12 0.94 -0.75 4.34 4.67 2j6kA1 ARG 45 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 2j6kA1 ARG 45 HB3 0.02 0.15 0.05 -0.04 1.80 1.97 2j6kA1 ARG 45 HG2 0.04 -0.07 -0.57 -0.04 1.67 1.03 2j6kA1 ARG 45 HG3 0.03 0.07 -0.03 -0.04 1.67 1.69 2j6kA1 ARG 45 HD2 0.02 0.02 0.01 -0.04 3.22 3.22 2j6kA1 ARG 45 HD3 0.04 -0.06 -0.06 -0.04 3.22 3.09 2j6kA1 ARG 46 H 0.03 0.17 0.18 -0.55 8.46 8.29 2j6kA1 ARG 46 HA 0.07 0.31 0.98 -0.75 4.34 4.94 2j6kA1 ARG 46 HB2 0.04 -0.03 0.01 -0.04 1.90 1.88 2j6kA1 ARG 46 HB3 0.05 0.02 -0.02 -0.04 1.80 1.81 2j6kA1 ARG 46 HG2 0.04 -0.01 -0.25 -0.04 1.67 1.40 2j6kA1 ARG 46 HG3 0.03 -0.02 -0.04 -0.04 1.67 1.60 2j6kA1 ARG 46 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 2j6kA1 ARG 46 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 2j6kA1 GLY 47 H 0.13 0.63 0.38 -0.55 8.43 9.02 2j6kA1 GLY 47 HA2 0.08 0.09 0.45 -0.51 4.01 4.11 2j6kA1 GLY 47 HA3 0.13 0.06 0.13 -0.51 4.01 3.81 2j6kA1 MET 48 H 0.13 0.68 0.46 -0.55 8.47 9.20 2j6kA1 MET 48 HA 0.04 0.29 1.14 -0.75 4.52 5.24 2j6kA1 MET 48 HB2 0.11 0.08 0.11 -0.04 2.15 2.41 2j6kA1 MET 48 HB3 0.01 -0.05 0.07 -0.04 2.03 2.02 2j6kA1 MET 48 HG2 0.07 0.05 -0.03 -0.04 2.63 2.68 2j6kA1 MET 48 HG3 0.31 -0.03 -0.30 -0.04 2.56 2.49 2j6kA1 MET 48 HE3 -0.14 0.01 -0.04 -0.04 2.10 1.89 2j6kA1 PHE 49 H -0.26 0.64 0.38 -0.55 8.34 8.55 2j6kA1 PHE 49 HA -0.14 0.06 0.51 -0.75 4.62 4.30 2j6kA1 PHE 49 HB2 -0.46 0.04 0.02 -0.04 3.15 2.72 2j6kA1 PHE 49 HB3 -0.08 0.13 -0.07 -0.04 3.06 2.99 2j6kA1 PHE 49 HD2 -0.06 0.11 -0.44 -0.04 7.28 6.85 2j6kA1 PHE 49 HE2 -0.08 -0.01 -0.29 -0.04 7.38 6.95 2j6kA1 PHE 49 HZ -0.15 0.01 -0.32 -0.04 7.32 6.82 2j6kA1 PRO 50 HA -0.86 0.27 0.88 -0.51 4.44 4.22 2j6kA1 PRO 50 HB2 -0.06 -0.06 0.07 -0.04 2.28 2.18 2j6kA1 PRO 50 HB3 -0.74 0.10 0.17 -0.04 2.02 1.51 2j6kA1 PRO 50 HG2 -0.47 0.06 0.07 -0.04 2.03 1.65 2j6kA1 PRO 50 HG3 -2.18 0.04 0.04 -0.04 2.03 -0.11 2j6kA1 PRO 50 HD2 -1.17 0.11 0.19 -0.04 3.68 2.76 2j6kA1 PRO 50 HD3 -1.26 0.12 0.19 -0.04 3.65 2.66 2j6kA1 ASP 51 H -0.29 0.58 0.25 -0.55 8.40 8.39 2j6kA1 ASP 51 HA -0.04 0.11 0.08 -0.75 4.63 4.03 2j6kA1 ASP 51 HB2 -0.04 0.04 -0.00 -0.04 2.71 2.66 2j6kA1 ASP 51 HB3 -0.15 -0.01 -0.17 -0.04 2.70 2.32 2j6kA1 ASN 52 H -0.14 0.07 -0.22 -0.55 8.53 7.70 2j6kA1 ASN 52 HA -0.06 0.18 0.60 -0.75 4.76 4.73 2j6kA1 ASN 52 HB2 -0.24 0.04 0.10 -0.04 2.88 2.73 2j6kA1 ASN 52 HB3 -0.17 -0.03 0.08 -0.04 2.79 2.63 2j6kA1 ASN 52 HD21 -1.04 0.00 -0.11 -0.04 7.03 5.84 2j6kA1 ASN 52 HD22 -0.66 0.02 -0.16 -0.04 7.74 6.90 2j6kA1 PHE 53 H 0.21 0.31 -0.32 -0.55 8.34 7.98 2j6kA1 PHE 53 HA 0.21 0.14 0.66 -0.75 4.62 4.88 2j6kA1 PHE 53 HB2 0.03 0.10 -0.05 -0.04 3.15 3.20 2j6kA1 PHE 53 HB3 0.09 0.05 0.05 -0.04 3.06 3.21 2j6kA1 PHE 53 HD2 -0.01 0.09 -0.15 -0.04 7.28 7.17 2j6kA1 PHE 53 HE2 -0.05 0.03 0.00 -0.04 7.38 7.32 2j6kA1 PHE 53 HZ 0.13 -0.02 0.01 -0.04 7.32 7.39 2j6kA1 VAL 54 H 0.19 0.33 -0.33 -0.55 8.24 7.89 2j6kA1 VAL 54 HA 0.16 0.16 1.06 -0.75 4.13 4.76 2j6kA1 VAL 54 HB 0.33 -0.03 -0.15 -0.04 2.12 2.23 2j6kA1 VAL 54 HG13 0.06 -0.03 -0.36 -0.04 0.97 0.61 2j6kA1 VAL 54 HG23 0.28 -0.01 -0.25 -0.04 0.95 0.93 2j6kA1 LYS 55 H 0.21 0.46 0.23 -0.55 8.42 8.76 2j6kA1 LYS 55 HA 0.12 0.14 0.86 -0.75 4.32 4.69 2j6kA1 LYS 55 HB2 0.05 0.06 -0.17 -0.04 1.87 1.76 2j6kA1 LYS 55 HB3 0.03 -0.01 0.02 -0.04 1.79 1.78 2j6kA1 LYS 55 HG2 -0.05 0.07 -0.31 -0.04 1.46 1.13 2j6kA1 LYS 55 HG3 -0.01 -0.01 -0.00 -0.04 1.46 1.39 2j6kA1 LYS 55 HD2 -0.00 -0.00 -0.05 -0.04 1.69 1.60 2j6kA1 LYS 55 HD3 -0.01 -0.02 -0.08 -0.04 1.68 1.53 2j6kA1 LYS 55 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2j6kA1 LYS 55 HE3 -0.03 0.00 -0.06 -0.04 2.99 2.86 2j6kA1 GLU 56 H -0.16 0.14 0.10 -0.55 8.60 8.13 2j6kA1 GLU 56 HA -1.49 0.10 0.53 -0.75 4.29 2.68 2j6kA1 GLU 56 HB2 -0.58 -0.01 0.06 -0.04 2.09 1.52 2j6kA1 GLU 56 HB3 -0.24 -0.04 0.10 -0.04 1.99 1.77 2j6kA1 GLU 56 HG2 -0.23 0.05 -0.38 -0.04 2.34 1.74 2j6kA1 GLU 56 HG3 -0.43 0.06 -0.03 -0.04 2.34 1.90 2j6kA1 ILE 57 H -0.31 0.59 0.43 -0.55 8.25 8.41 2j6kA1 ILE 57 HA -0.09 0.06 0.70 -0.75 4.18 4.09 2j6kA1 ILE 57 HB -0.06 0.03 0.11 -0.04 1.89 1.92 2j6kA1 ILE 57 HG12 -0.04 0.01 -0.04 -0.04 1.49 1.39 2j6kA1 ILE 57 HG13 -0.07 0.00 -0.02 -0.04 1.21 1.09 2j6kA1 ILE 57 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.74 2j6kA1 ILE 57 HD13 0.01 -0.02 -0.35 -0.04 0.88 0.47 2j6kA1 LYS 58 H -0.06 0.19 0.06 -0.55 8.42 8.05 2j6kA1 LYS 58 HA -0.05 0.28 0.76 -0.75 4.32 4.55 2j6kA1 LYS 58 HB2 -0.04 0.01 0.05 -0.04 1.87 1.85 2j6kA1 LYS 58 HB3 -0.03 0.00 0.04 -0.04 1.79 1.76 2j6kA1 LYS 58 HG2 -0.05 0.01 -0.08 -0.04 1.46 1.31 2j6kA1 LYS 58 HG3 -0.09 0.02 -0.48 -0.04 1.46 0.87 2j6kA1 LYS 58 HD2 -0.05 0.03 -0.05 -0.04 1.69 1.59 2j6kA1 LYS 58 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 2j6kA1 LYS 58 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.87 2j6kA1 LYS 58 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.82