============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 3 0.840 -3.330 -12.634 -7.370 -99.200 -91.000 TYR 8 0.840 -2.952 -7.700 3.811 -99.200 -91.000 TYR 18 0.840 5.273 5.245 -2.189 -99.200 -91.000 HIS 40 0.900 -4.218 0.968 -4.573 -99.200 -91.000 TRP 43 1.040 -11.077 -0.258 -2.413 -99.200 -91.000 TRP6 43 1.020 -10.054 1.498 -3.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7jA8 MET 1 HA 0.11 -0.08 0.22 -0.75 4.52 4.01 1u7jA8 MET 1 HB2 0.05 -0.02 0.04 -0.04 2.15 2.18 1u7jA8 MET 1 HB3 0.04 0.01 0.06 -0.04 2.03 2.10 1u7jA8 MET 1 HG2 0.04 0.01 -0.14 -0.04 2.63 2.50 1u7jA8 MET 1 HG3 0.03 0.02 -0.02 -0.04 2.56 2.54 1u7jA8 MET 1 HE3 0.02 0.00 -0.00 -0.04 2.10 2.08 1u7jA8 ASP 2 H 0.10 0.14 0.11 -0.55 8.40 8.20 1u7jA8 ASP 2 HA 0.03 0.05 0.36 -0.75 4.63 4.31 1u7jA8 ASP 2 HB2 0.04 0.00 -0.01 -0.04 2.71 2.70 1u7jA8 ASP 2 HB3 0.04 0.14 -0.03 -0.04 2.70 2.81 1u7jA8 TYR 3 H 0.31 0.11 -0.35 -0.55 8.29 7.81 1u7jA8 TYR 3 HA 0.02 0.16 0.27 -0.75 4.56 4.26 1u7jA8 TYR 3 HB2 0.02 -0.02 0.09 -0.04 3.06 3.11 1u7jA8 TYR 3 HB3 0.01 0.18 -0.03 -0.04 2.98 3.10 1u7jA8 TYR 3 HD2 0.02 -0.04 -0.07 -0.04 7.15 7.02 1u7jA8 TYR 3 HE2 0.01 0.01 -0.07 -0.04 6.85 6.77 1u7jA8 LEU 4 H -0.30 0.17 -0.47 -0.55 8.37 7.22 1u7jA8 LEU 4 HA -0.53 -0.02 0.18 -0.75 4.35 3.23 1u7jA8 LEU 4 HB2 -0.14 0.03 0.05 -0.04 1.64 1.54 1u7jA8 LEU 4 HB3 -0.28 0.03 0.01 -0.04 1.64 1.37 1u7jA8 LEU 4 HG -0.06 -0.00 -0.08 -0.04 1.64 1.46 1u7jA8 LEU 4 HD13 0.05 0.02 -0.22 -0.04 0.93 0.74 1u7jA8 LEU 4 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.67 1u7jA8 ARG 5 H -0.02 0.25 -0.38 -0.55 8.46 7.76 1u7jA8 ARG 5 HA 0.07 0.03 0.57 -0.75 4.34 4.26 1u7jA8 ARG 5 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 1u7jA8 ARG 5 HB3 0.03 0.06 0.07 -0.04 1.80 1.91 1u7jA8 ARG 5 HG2 0.00 -0.08 0.07 -0.04 1.67 1.62 1u7jA8 ARG 5 HG3 -0.03 0.02 0.05 -0.04 1.67 1.66 1u7jA8 ARG 5 HD2 0.02 0.01 -0.08 -0.04 3.22 3.13 1u7jA8 ARG 5 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1u7jA8 GLU 6 H 0.06 0.61 0.04 -0.55 8.60 8.76 1u7jA8 GLU 6 HA 0.08 0.05 0.37 -0.75 4.29 4.03 1u7jA8 GLU 6 HB2 0.23 0.15 0.12 -0.04 2.09 2.55 1u7jA8 GLU 6 HB3 0.15 -0.00 -0.02 -0.04 1.99 2.07 1u7jA8 GLU 6 HG2 0.08 -0.01 0.03 -0.04 2.34 2.40 1u7jA8 GLU 6 HG3 0.09 -0.01 0.06 -0.04 2.34 2.45 1u7jA8 LEU 7 H -0.01 0.15 -0.36 -0.55 8.37 7.60 1u7jA8 LEU 7 HA 0.06 0.05 0.51 -0.75 4.35 4.22 1u7jA8 LEU 7 HB2 -0.08 0.18 0.16 -0.04 1.64 1.86 1u7jA8 LEU 7 HB3 -0.03 -0.01 0.02 -0.04 1.64 1.59 1u7jA8 LEU 7 HG -0.24 -0.05 -0.06 -0.04 1.64 1.25 1u7jA8 LEU 7 HD13 -0.19 0.01 -0.00 -0.04 0.93 0.71 1u7jA8 LEU 7 HD23 0.17 0.01 -0.05 -0.04 0.89 0.98 1u7jA8 TYR 8 H 0.12 0.59 -0.01 -0.55 8.29 8.44 1u7jA8 TYR 8 HA 0.00 -0.02 0.47 -0.75 4.56 4.26 1u7jA8 TYR 8 HB2 -0.02 0.13 0.21 -0.04 3.06 3.34 1u7jA8 TYR 8 HB3 -0.01 0.07 0.16 -0.04 2.98 3.16 1u7jA8 TYR 8 HD2 -0.01 -0.01 -0.03 -0.04 7.15 7.06 1u7jA8 TYR 8 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.79 1u7jA8 LYS 9 H 0.15 0.72 -0.06 -0.55 8.42 8.67 1u7jA8 LYS 9 HA 0.10 0.00 0.40 -0.75 4.32 4.07 1u7jA8 LYS 9 HB2 0.07 0.07 0.09 -0.04 1.87 2.05 1u7jA8 LYS 9 HB3 0.05 -0.04 0.15 -0.04 1.79 1.91 1u7jA8 LYS 9 HG2 0.05 0.14 0.06 -0.04 1.46 1.67 1u7jA8 LYS 9 HG3 0.03 -0.03 -0.02 -0.04 1.46 1.40 1u7jA8 LYS 9 HD2 0.04 -0.03 -0.10 -0.04 1.69 1.56 1u7jA8 LYS 9 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 1u7jA8 LYS 9 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1u7jA8 LYS 9 HE3 0.03 -0.00 0.04 -0.04 2.99 3.01 1u7jA8 LEU 10 H 0.08 0.27 -0.74 -0.55 8.37 7.43 1u7jA8 LEU 10 HA 0.06 0.09 0.83 -0.75 4.35 4.58 1u7jA8 LEU 10 HB2 0.07 0.10 0.20 -0.04 1.64 1.96 1u7jA8 LEU 10 HB3 0.06 -0.07 0.04 -0.04 1.64 1.63 1u7jA8 LEU 10 HG 0.07 0.13 -0.13 -0.04 1.64 1.66 1u7jA8 LEU 10 HD13 0.08 -0.03 -0.06 -0.04 0.93 0.87 1u7jA8 LEU 10 HD23 0.05 -0.01 0.04 -0.04 0.89 0.93 1u7jA8 GLU 11 H 0.04 0.71 0.23 -0.55 8.60 9.03 1u7jA8 GLU 11 HA 0.04 0.06 0.35 -0.75 4.29 3.98 1u7jA8 GLU 11 HB2 -0.06 0.01 0.12 -0.04 2.09 2.12 1u7jA8 GLU 11 HB3 -0.02 0.02 -0.00 -0.04 1.99 1.95 1u7jA8 GLU 11 HG2 0.04 -0.00 0.05 -0.04 2.34 2.38 1u7jA8 GLU 11 HG3 -0.00 -0.02 -0.05 -0.04 2.34 2.22 1u7jA8 GLN 12 H 0.06 0.49 0.09 -0.55 8.47 8.56 1u7jA8 GLN 12 HA 0.03 0.08 0.50 -0.75 4.36 4.22 1u7jA8 GLN 12 HB2 0.20 0.21 0.15 -0.04 2.15 2.67 1u7jA8 GLN 12 HB3 0.11 -0.01 -0.05 -0.04 2.02 2.03 1u7jA8 GLN 12 HG2 0.04 -0.01 -0.01 -0.04 2.40 2.38 1u7jA8 GLN 12 HG3 0.25 0.00 0.01 -0.04 2.39 2.62 1u7jA8 GLN 12 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.93 1u7jA8 GLN 12 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1u7jA8 GLN 13 H 0.07 0.13 -0.50 -0.55 8.47 7.63 1u7jA8 GLN 13 HA 0.05 0.02 0.58 -0.75 4.36 4.25 1u7jA8 GLN 13 HB2 0.06 0.12 -0.05 -0.04 2.15 2.23 1u7jA8 GLN 13 HB3 0.05 0.03 0.05 -0.04 2.02 2.11 1u7jA8 GLN 13 HG2 0.04 -0.04 0.05 -0.04 2.40 2.41 1u7jA8 GLN 13 HG3 0.04 0.10 0.08 -0.04 2.39 2.57 1u7jA8 GLN 13 HE21 0.03 0.05 0.02 -0.04 6.97 7.03 1u7jA8 GLN 13 HE22 0.02 -0.04 0.01 -0.04 7.69 7.63 1u7jA8 ALA 14 H 0.07 0.65 -0.12 -0.55 8.40 8.45 1u7jA8 ALA 14 HA 0.15 -0.04 0.39 -0.75 4.34 4.08 1u7jA8 ALA 14 HB3 0.13 0.01 0.17 -0.04 1.41 1.69 1u7jA8 MET 15 H 0.09 0.46 -0.46 -0.55 8.47 8.01 1u7jA8 MET 15 HA 0.09 0.05 0.68 -0.75 4.52 4.58 1u7jA8 MET 15 HB2 -0.00 0.22 -0.20 -0.04 2.15 2.12 1u7jA8 MET 15 HB3 0.03 0.17 0.04 -0.04 2.03 2.22 1u7jA8 MET 15 HG2 -0.00 0.00 -0.05 -0.04 2.63 2.53 1u7jA8 MET 15 HG3 0.00 -0.11 -0.04 -0.04 2.56 2.38 1u7jA8 MET 15 HE3 -0.11 0.04 0.12 -0.04 2.10 2.10 1u7jA8 LYS 16 H 0.05 0.44 0.20 -0.55 8.42 8.55 1u7jA8 LYS 16 HA 0.03 0.08 0.42 -0.75 4.32 4.10 1u7jA8 LYS 16 HB2 0.03 0.12 0.22 -0.04 1.87 2.19 1u7jA8 LYS 16 HB3 0.03 0.00 0.19 -0.04 1.79 1.96 1u7jA8 LYS 16 HG2 0.02 -0.02 0.11 -0.04 1.46 1.53 1u7jA8 LYS 16 HG3 0.02 0.02 0.06 -0.04 1.46 1.52 1u7jA8 LYS 16 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1u7jA8 LYS 16 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 1u7jA8 LYS 16 HE2 0.01 -0.02 -0.36 -0.04 2.99 2.59 1u7jA8 LYS 16 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.82 1u7jA8 LEU 17 H 0.04 0.21 0.01 -0.55 8.37 8.09 1u7jA8 LEU 17 HA 0.00 0.15 0.68 -0.75 4.35 4.44 1u7jA8 LEU 17 HB2 -0.04 0.03 -0.06 -0.04 1.64 1.52 1u7jA8 LEU 17 HB3 -0.03 0.03 0.08 -0.04 1.64 1.68 1u7jA8 LEU 17 HG 0.01 -0.04 0.01 -0.04 1.64 1.58 1u7jA8 LEU 17 HD13 0.02 0.00 0.07 -0.04 0.93 0.98 1u7jA8 LEU 17 HD23 -0.01 0.01 0.00 -0.04 0.89 0.86 1u7jA8 TYR 18 H 0.12 0.06 -0.31 -0.55 8.29 7.60 1u7jA8 TYR 18 HA -0.01 0.04 0.30 -0.75 4.56 4.14 1u7jA8 TYR 18 HB2 -0.01 -0.02 -0.27 -0.04 3.06 2.72 1u7jA8 TYR 18 HB3 -0.02 0.09 -0.02 -0.04 2.98 2.98 1u7jA8 TYR 18 HD2 -0.01 0.00 -0.03 -0.04 7.15 7.07 1u7jA8 TYR 18 HE2 -0.00 -0.02 -0.00 -0.04 6.85 6.78 1u7jA8 ARG 19 H 0.10 0.58 -0.18 -0.55 8.46 8.41 1u7jA8 ARG 19 HA 0.06 0.03 0.47 -0.75 4.34 4.14 1u7jA8 ARG 19 HB2 0.02 -0.02 0.05 -0.04 1.90 1.91 1u7jA8 ARG 19 HB3 0.03 0.04 0.10 -0.04 1.80 1.93 1u7jA8 ARG 19 HG2 0.03 0.16 0.06 -0.04 1.67 1.88 1u7jA8 ARG 19 HG3 0.02 -0.01 -0.12 -0.04 1.67 1.51 1u7jA8 ARG 19 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1u7jA8 ARG 19 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.13 1u7jA8 GLU 20 H 0.03 0.19 -0.42 -0.55 8.60 7.85 1u7jA8 GLU 20 HA 0.01 0.06 0.38 -0.75 4.29 3.98 1u7jA8 GLU 20 HB2 0.01 0.12 0.21 -0.04 2.09 2.38 1u7jA8 GLU 20 HB3 -0.01 0.04 0.16 -0.04 1.99 2.14 1u7jA8 GLU 20 HG2 0.00 -0.00 0.06 -0.04 2.34 2.36 1u7jA8 GLU 20 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 1u7jA8 ALA 21 H -0.01 0.64 -0.00 -0.55 8.40 8.48 1u7jA8 ALA 21 HA -0.03 0.03 0.45 -0.75 4.34 4.04 1u7jA8 ALA 21 HB3 -0.09 0.02 0.09 -0.04 1.41 1.39 1u7jA8 SER 22 H 0.05 0.55 -0.20 -0.55 8.46 8.31 1u7jA8 SER 22 HA 0.04 -0.10 0.38 -0.75 4.49 4.06 1u7jA8 SER 22 HB2 0.10 0.16 0.10 -0.04 3.95 4.27 1u7jA8 SER 22 HB3 0.04 0.14 0.09 -0.04 3.93 4.16 1u7jA8 GLU 23 H 0.02 0.53 -0.15 -0.55 8.60 8.45 1u7jA8 GLU 23 HA 0.01 0.00 0.36 -0.75 4.29 3.91 1u7jA8 GLU 23 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 1u7jA8 GLU 23 HB3 0.00 0.11 0.13 -0.04 1.99 2.20 1u7jA8 GLU 23 HG2 0.00 0.01 -0.04 -0.04 2.34 2.27 1u7jA8 GLU 23 HG3 0.00 -0.04 0.07 -0.04 2.34 2.34 1u7jA8 ARG 24 H 0.00 0.31 -0.30 -0.55 8.46 7.92 1u7jA8 ARG 24 HA -0.00 0.10 0.63 -0.75 4.34 4.32 1u7jA8 ARG 24 HB2 -0.00 -0.00 0.06 -0.04 1.90 1.91 1u7jA8 ARG 24 HB3 -0.01 0.02 0.13 -0.04 1.80 1.90 1u7jA8 ARG 24 HG2 -0.01 -0.00 -0.11 -0.04 1.67 1.51 1u7jA8 ARG 24 HG3 -0.00 -0.00 0.06 -0.04 1.67 1.68 1u7jA8 ARG 24 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.16 1u7jA8 ARG 24 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1u7jA8 VAL 25 H 0.00 0.60 0.12 -0.55 8.24 8.41 1u7jA8 VAL 25 HA 0.00 0.07 0.50 -0.75 4.13 3.95 1u7jA8 VAL 25 HB 0.01 0.01 0.12 -0.04 2.12 2.22 1u7jA8 VAL 25 HG13 0.01 -0.06 -0.01 -0.04 0.97 0.87 1u7jA8 VAL 25 HG23 -0.01 0.00 0.04 -0.04 0.95 0.94 1u7jA8 GLY 26 H 0.01 0.56 0.02 -0.55 8.43 8.46 1u7jA8 GLY 26 HA2 0.01 0.09 0.27 -0.51 4.01 3.86 1u7jA8 GLY 26 HA3 0.01 0.08 0.25 -0.51 4.01 3.84 1u7jA8 ASP 27 H 0.01 0.03 -0.38 -0.55 8.40 7.51 1u7jA8 ASP 27 HA 0.01 0.18 0.48 -0.75 4.63 4.55 1u7jA8 ASP 27 HB2 0.02 0.03 0.05 -0.04 2.71 2.77 1u7jA8 ASP 27 HB3 0.02 -0.25 -0.04 -0.04 2.70 2.39 1u7jA8 PRO 28 HA 0.00 0.14 0.37 -0.51 4.44 4.45 1u7jA8 PRO 28 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 1u7jA8 PRO 28 HB3 0.00 0.10 0.13 -0.04 2.02 2.21 1u7jA8 PRO 28 HG2 0.01 -0.03 0.13 -0.04 2.03 2.09 1u7jA8 PRO 28 HG3 0.00 0.10 0.11 -0.04 2.03 2.21 1u7jA8 PRO 28 HD2 0.01 0.07 0.25 -0.04 3.68 3.97 1u7jA8 PRO 28 HD3 0.01 0.28 0.26 -0.04 3.65 4.15 1u7jA8 VAL 29 H 0.01 0.18 -0.09 -0.55 8.24 7.79 1u7jA8 VAL 29 HA -0.00 0.10 0.44 -0.75 4.13 3.92 1u7jA8 VAL 29 HB 0.01 0.03 0.09 -0.04 2.12 2.21 1u7jA8 VAL 29 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 1u7jA8 VAL 29 HG23 0.01 0.02 0.02 -0.04 0.95 0.95 1u7jA8 LEU 30 H 0.02 0.17 -0.39 -0.55 8.37 7.63 1u7jA8 LEU 30 HA 0.06 0.06 0.45 -0.75 4.35 4.17 1u7jA8 LEU 30 HB2 0.04 0.16 0.10 -0.04 1.64 1.90 1u7jA8 LEU 30 HB3 0.08 0.03 -0.01 -0.04 1.64 1.71 1u7jA8 LEU 30 HG 0.21 0.02 0.00 -0.04 1.64 1.83 1u7jA8 LEU 30 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.87 1u7jA8 LEU 30 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.82 1u7jA8 ALA 31 H 0.01 0.34 -0.15 -0.55 8.40 8.05 1u7jA8 ALA 31 HA -0.02 0.03 0.41 -0.75 4.34 4.01 1u7jA8 ALA 31 HB3 -0.01 0.06 0.09 -0.04 1.41 1.50 1u7jA8 LYS 32 H -0.02 0.45 -0.18 -0.55 8.42 8.12 1u7jA8 LYS 32 HA -0.05 0.02 0.52 -0.75 4.32 4.06 1u7jA8 LYS 32 HB2 -0.02 -0.00 0.10 -0.04 1.87 1.90 1u7jA8 LYS 32 HB3 -0.02 0.07 0.19 -0.04 1.79 1.98 1u7jA8 LYS 32 HG2 -0.04 0.05 -0.21 -0.04 1.46 1.22 1u7jA8 LYS 32 HG3 -0.03 -0.06 -0.04 -0.04 1.46 1.29 1u7jA8 LYS 32 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.64 1u7jA8 LYS 32 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 1u7jA8 LYS 32 HE2 0.01 0.00 -0.01 -0.04 2.99 2.94 1u7jA8 LYS 32 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 1u7jA8 ILE 33 H -0.06 0.51 -0.16 -0.55 8.25 7.99 1u7jA8 ILE 33 HA -0.17 -0.03 0.45 -0.75 4.18 3.68 1u7jA8 ILE 33 HB -0.14 0.10 0.22 -0.04 1.89 2.04 1u7jA8 ILE 33 HG12 -0.09 -0.04 0.04 -0.04 1.49 1.36 1u7jA8 ILE 33 HG13 -0.05 0.08 0.07 -0.04 1.21 1.26 1u7jA8 ILE 33 HG23 -0.54 -0.01 -0.04 -0.04 0.93 0.30 1u7jA8 ILE 33 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.77 1u7jA8 LEU 34 H -0.13 0.54 -0.12 -0.55 8.37 8.11 1u7jA8 LEU 34 HA -0.20 0.03 0.49 -0.75 4.35 3.91 1u7jA8 LEU 34 HB2 -0.07 0.15 0.14 -0.04 1.64 1.81 1u7jA8 LEU 34 HB3 -0.08 -0.04 0.05 -0.04 1.64 1.53 1u7jA8 LEU 34 HG -0.04 0.21 0.01 -0.04 1.64 1.78 1u7jA8 LEU 34 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1u7jA8 LEU 34 HD23 -0.02 0.00 -0.20 -0.04 0.89 0.64 1u7jA8 GLU 35 H -0.12 0.38 -0.24 -0.55 8.60 8.08 1u7jA8 GLU 35 HA -0.13 0.01 0.48 -0.75 4.29 3.88 1u7jA8 GLU 35 HB2 -0.09 0.16 0.24 -0.04 2.09 2.37 1u7jA8 GLU 35 HB3 -0.10 -0.03 0.04 -0.04 1.99 1.86 1u7jA8 GLU 35 HG2 -0.07 -0.02 0.03 -0.04 2.34 2.24 1u7jA8 GLU 35 HG3 -0.06 0.01 0.03 -0.04 2.34 2.29 1u7jA8 ASP 36 H -0.18 0.57 -0.01 -0.55 8.40 8.24 1u7jA8 ASP 36 HA -0.24 0.00 0.43 -0.75 4.63 4.07 1u7jA8 ASP 36 HB2 -0.24 0.09 0.23 -0.04 2.71 2.74 1u7jA8 ASP 36 HB3 -0.26 -0.04 0.04 -0.04 2.70 2.40 1u7jA8 GLU 37 H -0.36 0.72 -0.01 -0.55 8.60 8.41 1u7jA8 GLU 37 HA -0.56 -0.02 0.50 -0.75 4.29 3.44 1u7jA8 GLU 37 HB2 -0.25 0.08 0.15 -0.04 2.09 2.02 1u7jA8 GLU 37 HB3 -0.18 0.01 0.06 -0.04 1.99 1.85 1u7jA8 GLU 37 HG2 -0.38 0.11 0.12 -0.04 2.34 2.15 1u7jA8 GLU 37 HG3 -0.34 0.10 0.09 -0.04 2.34 2.14 1u7jA8 GLU 38 H -0.24 0.54 -0.17 -0.55 8.60 8.19 1u7jA8 GLU 38 HA -0.17 -0.00 0.57 -0.75 4.29 3.93 1u7jA8 GLU 38 HB2 -0.17 0.12 0.23 -0.04 2.09 2.23 1u7jA8 GLU 38 HB3 -0.16 -0.07 0.04 -0.04 1.99 1.76 1u7jA8 GLU 38 HG2 -0.10 -0.07 0.06 -0.04 2.34 2.19 1u7jA8 GLU 38 HG3 -0.12 0.13 0.08 -0.04 2.34 2.40 1u7jA8 LYS 39 H -0.36 0.64 -0.10 -0.55 8.42 8.05 1u7jA8 LYS 39 HA -0.63 -0.03 0.51 -0.75 4.32 3.42 1u7jA8 LYS 39 HB2 -0.55 0.17 0.24 -0.04 1.87 1.68 1u7jA8 LYS 39 HB3 -1.72 -0.05 0.03 -0.04 1.79 0.01 1u7jA8 LYS 39 HG2 -0.32 -0.02 0.03 -0.04 1.46 1.11 1u7jA8 LYS 39 HG3 -0.54 -0.06 0.07 -0.04 1.46 0.90 1u7jA8 LYS 39 HD2 -0.28 -0.08 -0.03 -0.04 1.69 1.26 1u7jA8 LYS 39 HD3 -0.22 0.16 0.04 -0.04 1.68 1.61 1u7jA8 LYS 39 HE2 -0.09 -0.01 -0.00 -0.04 2.99 2.84 1u7jA8 LYS 39 HE3 -0.13 -0.03 0.00 -0.04 2.99 2.79 1u7jA8 HIS 40 H -0.33 0.56 -0.13 -0.55 8.41 7.96 1u7jA8 HIS 40 HA 0.07 -0.02 0.38 -0.75 4.63 4.30 1u7jA8 HIS 40 HB2 -0.11 0.22 0.18 -0.04 3.26 3.50 1u7jA8 HIS 40 HB3 -0.00 -0.08 0.04 -0.04 3.20 3.11 1u7jA8 HIS 40 HD2 0.08 -0.07 -0.02 -0.04 6.97 6.92 1u7jA8 HIS 40 HE1 0.04 -0.02 -0.04 -0.04 7.75 7.68 1u7jA8 ILE 41 H -0.18 0.46 -0.36 -0.55 8.25 7.62 1u7jA8 ILE 41 HA -0.24 -0.01 0.48 -0.75 4.18 3.65 1u7jA8 ILE 41 HB -0.17 0.15 0.13 -0.04 1.89 1.96 1u7jA8 ILE 41 HG12 -0.15 0.32 0.09 -0.04 1.49 1.71 1u7jA8 ILE 41 HG13 -0.13 -0.03 -0.01 -0.04 1.21 1.00 1u7jA8 ILE 41 HG23 -0.31 -0.02 -0.04 -0.04 0.93 0.52 1u7jA8 ILE 41 HD13 -0.23 -0.03 -0.13 -0.04 0.88 0.45 1u7jA8 GLU 42 H -0.25 0.40 -0.04 -0.55 8.60 8.16 1u7jA8 GLU 42 HA -0.06 0.03 0.59 -0.75 4.29 4.09 1u7jA8 GLU 42 HB2 -0.31 0.12 0.22 -0.04 2.09 2.07 1u7jA8 GLU 42 HB3 -0.16 0.01 0.04 -0.04 1.99 1.83 1u7jA8 GLU 42 HG2 -0.09 0.00 0.04 -0.04 2.34 2.25 1u7jA8 GLU 42 HG3 -0.04 -0.03 0.08 -0.04 2.34 2.31 1u7jA8 TRP 43 H -0.23 0.54 -0.11 -0.55 7.97 7.62 1u7jA8 TRP 43 HA -0.03 0.01 0.48 -0.75 4.62 4.33 1u7jA8 TRP 43 HB2 -0.03 0.12 0.11 -0.04 3.23 3.39 1u7jA8 TRP 43 HB3 -0.04 -0.04 0.05 -0.04 3.23 3.15 1u7jA8 TRP 43 HD1 -0.01 -0.03 -0.10 -0.04 7.22 7.04 1u7jA8 TRP 43 HE1 0.00 -0.02 -0.02 -0.04 10.20 10.12 1u7jA8 TRP 43 HE3 -0.01 -0.00 -0.08 -0.04 7.59 7.46 1u7jA8 TRP 43 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 1u7jA8 TRP 43 HZ3 0.17 -0.01 -0.04 -0.04 7.13 7.21 1u7jA8 TRP 43 HH2 0.04 -0.01 -0.02 -0.04 7.19 7.16 1u7jA8 LEU 44 H 0.04 0.41 -0.23 -0.55 8.37 8.05 1u7jA8 LEU 44 HA -0.01 -0.02 0.41 -0.75 4.35 3.98 1u7jA8 LEU 44 HB2 -0.13 0.20 0.26 -0.04 1.64 1.92 1u7jA8 LEU 44 HB3 -0.28 0.08 0.17 -0.04 1.64 1.56 1u7jA8 LEU 44 HG -0.10 -0.02 -0.00 -0.04 1.64 1.48 1u7jA8 LEU 44 HD13 -0.48 -0.02 -0.16 -0.04 0.93 0.23 1u7jA8 LEU 44 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 1u7jA8 GLU 45 H -0.03 0.65 -0.06 -0.55 8.60 8.62 1u7jA8 GLU 45 HA 0.08 -0.00 0.43 -0.75 4.29 4.05 1u7jA8 GLU 45 HB2 0.04 0.08 0.18 -0.04 2.09 2.36 1u7jA8 GLU 45 HB3 0.04 0.08 0.16 -0.04 1.99 2.23 1u7jA8 GLU 45 HG2 0.12 -0.03 0.06 -0.04 2.34 2.45 1u7jA8 GLU 45 HG3 0.07 -0.02 0.03 -0.04 2.34 2.38 1u7jA8 THR 46 H 0.08 0.53 -0.12 -0.55 8.28 8.22 1u7jA8 THR 46 HA 0.05 -0.01 0.38 -0.75 4.39 4.06 1u7jA8 THR 46 HB 0.13 0.12 0.15 -0.04 4.32 4.67 1u7jA8 THR 46 HG23 0.04 -0.02 -0.01 -0.04 1.22 1.19 1u7jA8 ILE 47 H 0.04 0.46 -0.37 -0.55 8.25 7.83 1u7jA8 ILE 47 HA 0.00 0.01 0.38 -0.75 4.18 3.82 1u7jA8 ILE 47 HB 0.01 0.19 0.19 -0.04 1.89 2.24 1u7jA8 ILE 47 HG12 -0.02 -0.06 0.03 -0.04 1.49 1.40 1u7jA8 ILE 47 HG13 -0.01 -0.04 0.10 -0.04 1.21 1.22 1u7jA8 ILE 47 HG23 -0.06 -0.01 0.00 -0.04 0.93 0.82 1u7jA8 ILE 47 HD13 -0.01 0.00 -0.03 -0.04 0.88 0.80 1u7jA8 ASN 48 H 0.02 0.40 -0.64 -0.55 8.53 7.76 1u7jA8 ASN 48 HA 0.00 -0.02 0.53 -0.75 4.76 4.53 1u7jA8 ASN 48 HB2 0.03 0.23 0.12 -0.04 2.88 3.21 1u7jA8 ASN 48 HB3 0.02 -0.07 0.07 -0.04 2.79 2.77 1u7jA8 ASN 48 HD21 0.05 0.49 0.24 -0.04 7.03 7.77 1u7jA8 ASN 48 HD22 0.08 -0.13 0.01 -0.04 7.74 7.65 1u7jA8 GLY 49 H 0.01 0.43 -0.32 -0.55 8.43 8.01 1u7jA8 GLY 49 HA2 0.01 0.05 0.16 -0.51 4.01 3.73 1u7jA8 GLY 49 HA3 0.01 0.04 0.17 -0.51 4.01 3.72