============================================================================= 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 -4.463 -13.029 -6.979 -99.200 -91.000 TYR 8 0.840 -2.237 -7.852 3.769 -99.200 -91.000 TYR 18 0.840 4.586 4.982 -2.238 -99.200 -91.000 HIS 40 0.900 -4.364 1.214 -4.646 -99.200 -91.000 TRP 43 1.040 -11.576 -0.852 -1.987 -99.200 -91.000 TRP6 43 1.020 -10.786 1.030 -3.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7jA3 MET 1 HA 0.08 -0.01 0.22 -0.75 4.52 4.05 1u7jA3 MET 1 HB2 0.17 0.04 0.07 -0.04 2.15 2.38 1u7jA3 MET 1 HB3 0.17 -0.13 0.03 -0.04 2.03 2.06 1u7jA3 MET 1 HG2 0.06 0.07 0.07 -0.04 2.63 2.78 1u7jA3 MET 1 HG3 0.04 0.02 0.05 -0.04 2.56 2.63 1u7jA3 MET 1 HE3 0.03 0.02 0.06 -0.04 2.10 2.17 1u7jA3 ASP 2 H 0.09 0.14 0.11 -0.55 8.40 8.19 1u7jA3 ASP 2 HA 0.01 0.11 0.22 -0.75 4.63 4.21 1u7jA3 ASP 2 HB2 0.02 0.02 0.10 -0.04 2.71 2.81 1u7jA3 ASP 2 HB3 0.03 0.04 0.14 -0.04 2.70 2.87 1u7jA3 TYR 3 H 0.29 0.12 -0.32 -0.55 8.29 7.82 1u7jA3 TYR 3 HA 0.02 0.04 0.31 -0.75 4.56 4.17 1u7jA3 TYR 3 HB2 0.02 -0.00 0.07 -0.04 3.06 3.10 1u7jA3 TYR 3 HB3 0.01 0.01 0.06 -0.04 2.98 3.02 1u7jA3 TYR 3 HD2 0.02 -0.04 -0.14 -0.04 7.15 6.95 1u7jA3 TYR 3 HE2 0.02 0.07 -0.02 -0.04 6.85 6.88 1u7jA3 LEU 4 H -0.81 0.44 -0.17 -0.55 8.37 7.28 1u7jA3 LEU 4 HA -0.69 -0.04 0.25 -0.75 4.35 3.13 1u7jA3 LEU 4 HB2 -0.24 -0.02 0.09 -0.04 1.64 1.42 1u7jA3 LEU 4 HB3 -0.79 0.07 0.09 -0.04 1.64 0.98 1u7jA3 LEU 4 HG -0.20 -0.02 -0.02 -0.04 1.64 1.36 1u7jA3 LEU 4 HD13 -0.02 -0.00 -0.21 -0.04 0.93 0.65 1u7jA3 LEU 4 HD23 -0.05 0.04 -0.07 -0.04 0.89 0.77 1u7jA3 ARG 5 H -0.13 0.38 -0.40 -0.55 8.46 7.77 1u7jA3 ARG 5 HA -0.02 0.02 0.54 -0.75 4.34 4.13 1u7jA3 ARG 5 HB2 -0.05 -0.03 0.07 -0.04 1.90 1.86 1u7jA3 ARG 5 HB3 -0.06 0.06 0.12 -0.04 1.80 1.89 1u7jA3 ARG 5 HG2 -0.03 0.10 0.08 -0.04 1.67 1.79 1u7jA3 ARG 5 HG3 -0.01 -0.02 -0.11 -0.04 1.67 1.49 1u7jA3 ARG 5 HD2 -0.00 -0.04 -0.01 -0.04 3.22 3.13 1u7jA3 ARG 5 HD3 -0.02 -0.03 -0.00 -0.04 3.22 3.12 1u7jA3 GLU 6 H -0.03 0.55 -0.02 -0.55 8.60 8.55 1u7jA3 GLU 6 HA 0.03 0.06 0.40 -0.75 4.29 4.03 1u7jA3 GLU 6 HB2 0.05 0.16 0.16 -0.04 2.09 2.42 1u7jA3 GLU 6 HB3 0.05 -0.01 0.01 -0.04 1.99 2.00 1u7jA3 GLU 6 HG2 0.03 -0.00 0.02 -0.04 2.34 2.34 1u7jA3 GLU 6 HG3 0.03 -0.00 0.07 -0.04 2.34 2.39 1u7jA3 LEU 7 H -0.02 0.18 -0.24 -0.55 8.37 7.74 1u7jA3 LEU 7 HA 0.05 0.04 0.44 -0.75 4.35 4.12 1u7jA3 LEU 7 HB2 -0.03 0.18 0.17 -0.04 1.64 1.91 1u7jA3 LEU 7 HB3 0.03 -0.02 0.04 -0.04 1.64 1.65 1u7jA3 LEU 7 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 1u7jA3 LEU 7 HD13 0.13 0.01 -0.00 -0.04 0.93 1.03 1u7jA3 LEU 7 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 1u7jA3 TYR 8 H 0.12 0.63 -0.02 -0.55 8.29 8.47 1u7jA3 TYR 8 HA 0.01 -0.04 0.51 -0.75 4.56 4.29 1u7jA3 TYR 8 HB2 -0.03 0.14 0.17 -0.04 3.06 3.30 1u7jA3 TYR 8 HB3 -0.02 0.11 0.17 -0.04 2.98 3.20 1u7jA3 TYR 8 HD2 -0.01 0.01 -0.10 -0.04 7.15 7.01 1u7jA3 TYR 8 HE2 -0.00 0.01 -0.00 -0.04 6.85 6.81 1u7jA3 LYS 9 H 0.15 0.63 -0.12 -0.55 8.42 8.53 1u7jA3 LYS 9 HA 0.11 -0.01 0.38 -0.75 4.32 4.04 1u7jA3 LYS 9 HB2 0.05 0.08 0.15 -0.04 1.87 2.11 1u7jA3 LYS 9 HB3 0.04 -0.05 0.17 -0.04 1.79 1.91 1u7jA3 LYS 9 HG2 0.03 -0.05 0.02 -0.04 1.46 1.43 1u7jA3 LYS 9 HG3 0.06 -0.01 0.06 -0.04 1.46 1.52 1u7jA3 LYS 9 HD2 0.01 0.02 -0.15 -0.04 1.69 1.53 1u7jA3 LYS 9 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1u7jA3 LYS 9 HE2 -0.07 0.00 0.02 -0.04 2.99 2.90 1u7jA3 LYS 9 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 1u7jA3 LEU 10 H 0.06 0.25 -0.78 -0.55 8.37 7.36 1u7jA3 LEU 10 HA 0.03 0.10 0.78 -0.75 4.35 4.50 1u7jA3 LEU 10 HB2 0.05 0.09 0.17 -0.04 1.64 1.90 1u7jA3 LEU 10 HB3 0.04 -0.08 0.04 -0.04 1.64 1.60 1u7jA3 LEU 10 HG 0.04 0.13 -0.24 -0.04 1.64 1.54 1u7jA3 LEU 10 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.79 1u7jA3 LEU 10 HD23 0.02 -0.01 0.03 -0.04 0.89 0.90 1u7jA3 GLU 11 H 0.03 0.70 0.25 -0.55 8.60 9.03 1u7jA3 GLU 11 HA 0.06 0.03 0.43 -0.75 4.29 4.06 1u7jA3 GLU 11 HB2 -0.06 0.04 0.21 -0.04 2.09 2.24 1u7jA3 GLU 11 HB3 0.00 -0.01 0.05 -0.04 1.99 2.00 1u7jA3 GLU 11 HG2 0.05 0.03 0.07 -0.04 2.34 2.46 1u7jA3 GLU 11 HG3 0.03 0.00 -0.04 -0.04 2.34 2.30 1u7jA3 GLN 12 H -0.03 0.50 0.17 -0.55 8.47 8.56 1u7jA3 GLN 12 HA -0.02 0.04 0.49 -0.75 4.36 4.12 1u7jA3 GLN 12 HB2 0.02 0.20 0.19 -0.04 2.15 2.53 1u7jA3 GLN 12 HB3 0.07 0.02 -0.03 -0.04 2.02 2.04 1u7jA3 GLN 12 HG2 -0.11 -0.02 0.05 -0.04 2.40 2.28 1u7jA3 GLN 12 HG3 0.06 0.03 0.03 -0.04 2.39 2.47 1u7jA3 GLN 12 HE21 -0.04 0.01 0.00 -0.04 6.97 6.91 1u7jA3 GLN 12 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 1u7jA3 GLN 13 H 0.03 0.14 -0.49 -0.55 8.47 7.61 1u7jA3 GLN 13 HA 0.01 0.04 0.35 -0.75 4.36 4.01 1u7jA3 GLN 13 HB2 0.02 0.02 -0.16 -0.04 2.15 2.00 1u7jA3 GLN 13 HB3 -0.00 0.01 -0.03 -0.04 2.02 1.96 1u7jA3 GLN 13 HG2 0.03 -0.08 -0.04 -0.04 2.40 2.27 1u7jA3 GLN 13 HG3 0.02 0.19 0.05 -0.04 2.39 2.62 1u7jA3 GLN 13 HE21 0.00 0.05 0.02 -0.04 6.97 7.00 1u7jA3 GLN 13 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.62 1u7jA3 ALA 14 H 0.01 0.53 -0.17 -0.55 8.40 8.22 1u7jA3 ALA 14 HA -0.16 0.03 0.52 -0.75 4.34 3.98 1u7jA3 ALA 14 HB3 0.02 0.03 0.15 -0.04 1.41 1.56 1u7jA3 MET 15 H 0.07 0.58 -0.05 -0.55 8.47 8.52 1u7jA3 MET 15 HA 0.23 -0.05 0.40 -0.75 4.52 4.34 1u7jA3 MET 15 HB2 0.02 0.13 0.18 -0.04 2.15 2.45 1u7jA3 MET 15 HB3 0.02 -0.03 0.01 -0.04 2.03 1.99 1u7jA3 MET 15 HG2 0.07 -0.08 0.04 -0.04 2.63 2.62 1u7jA3 MET 15 HG3 0.00 0.11 -0.03 -0.04 2.56 2.61 1u7jA3 MET 15 HE3 -0.04 0.00 0.05 -0.04 2.10 2.06 1u7jA3 LYS 16 H 0.02 0.52 -0.26 -0.55 8.42 8.13 1u7jA3 LYS 16 HA 0.01 -0.00 0.39 -0.75 4.32 3.97 1u7jA3 LYS 16 HB2 0.00 0.17 0.16 -0.04 1.87 2.16 1u7jA3 LYS 16 HB3 -0.01 0.02 -0.04 -0.04 1.79 1.72 1u7jA3 LYS 16 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1u7jA3 LYS 16 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 1u7jA3 LYS 16 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 1u7jA3 LYS 16 HD3 0.00 -0.03 0.10 -0.04 1.68 1.71 1u7jA3 LYS 16 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1u7jA3 LYS 16 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1u7jA3 LEU 17 H -0.05 0.41 -0.36 -0.55 8.37 7.84 1u7jA3 LEU 17 HA -0.03 0.08 0.53 -0.75 4.35 4.17 1u7jA3 LEU 17 HB2 -0.23 0.16 0.20 -0.04 1.64 1.73 1u7jA3 LEU 17 HB3 -0.13 -0.06 0.04 -0.04 1.64 1.45 1u7jA3 LEU 17 HG -0.06 0.08 0.01 -0.04 1.64 1.63 1u7jA3 LEU 17 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.79 1u7jA3 LEU 17 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 1u7jA3 TYR 18 H -0.01 0.54 0.12 -0.55 8.29 8.39 1u7jA3 TYR 18 HA -0.01 0.00 0.43 -0.75 4.56 4.23 1u7jA3 TYR 18 HB2 -0.02 0.08 0.17 -0.04 3.06 3.25 1u7jA3 TYR 18 HB3 -0.02 0.00 0.02 -0.04 2.98 2.94 1u7jA3 TYR 18 HD2 -0.02 -0.03 -0.15 -0.04 7.15 6.91 1u7jA3 TYR 18 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 1u7jA3 ARG 19 H 0.10 0.51 -0.15 -0.55 8.46 8.37 1u7jA3 ARG 19 HA 0.04 0.01 0.38 -0.75 4.34 4.01 1u7jA3 ARG 19 HB2 0.01 -0.03 0.06 -0.04 1.90 1.90 1u7jA3 ARG 19 HB3 0.03 0.01 0.09 -0.04 1.80 1.88 1u7jA3 ARG 19 HG2 0.03 0.15 0.01 -0.04 1.67 1.81 1u7jA3 ARG 19 HG3 0.01 0.01 -0.17 -0.04 1.67 1.49 1u7jA3 ARG 19 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 1u7jA3 ARG 19 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 1u7jA3 GLU 20 H 0.03 0.19 -0.44 -0.55 8.60 7.83 1u7jA3 GLU 20 HA 0.01 0.06 0.50 -0.75 4.29 4.11 1u7jA3 GLU 20 HB2 0.00 0.21 0.23 -0.04 2.09 2.50 1u7jA3 GLU 20 HB3 -0.00 0.02 0.19 -0.04 1.99 2.15 1u7jA3 GLU 20 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 1u7jA3 GLU 20 HG3 0.00 -0.02 0.07 -0.04 2.34 2.36 1u7jA3 ALA 21 H 0.02 0.67 0.08 -0.55 8.40 8.62 1u7jA3 ALA 21 HA 0.01 0.03 0.43 -0.75 4.34 4.06 1u7jA3 ALA 21 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1u7jA3 SER 22 H 0.04 0.51 -0.26 -0.55 8.46 8.21 1u7jA3 SER 22 HA 0.03 -0.09 0.28 -0.75 4.49 3.96 1u7jA3 SER 22 HB2 0.03 0.24 0.11 -0.04 3.95 4.30 1u7jA3 SER 22 HB3 0.01 0.06 0.05 -0.04 3.93 4.01 1u7jA3 GLU 23 H 0.01 0.31 -0.20 -0.55 8.60 8.18 1u7jA3 GLU 23 HA 0.00 0.05 0.42 -0.75 4.29 4.00 1u7jA3 GLU 23 HB2 0.00 0.00 0.11 -0.04 2.09 2.16 1u7jA3 GLU 23 HB3 0.00 0.08 0.08 -0.04 1.99 2.12 1u7jA3 GLU 23 HG2 0.00 0.02 -0.05 -0.04 2.34 2.27 1u7jA3 GLU 23 HG3 0.00 -0.02 0.08 -0.04 2.34 2.35 1u7jA3 ARG 24 H 0.01 0.23 -0.24 -0.55 8.46 7.91 1u7jA3 ARG 24 HA 0.00 0.09 0.59 -0.75 4.34 4.27 1u7jA3 ARG 24 HB2 0.01 0.04 0.14 -0.04 1.90 2.05 1u7jA3 ARG 24 HB3 0.00 -0.03 0.06 -0.04 1.80 1.79 1u7jA3 ARG 24 HG2 0.00 0.00 0.01 -0.04 1.67 1.65 1u7jA3 ARG 24 HG3 0.00 0.00 -0.01 -0.04 1.67 1.63 1u7jA3 ARG 24 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1u7jA3 ARG 24 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1u7jA3 VAL 25 H 0.01 0.47 -0.04 -0.55 8.24 8.14 1u7jA3 VAL 25 HA 0.01 0.12 0.67 -0.75 4.13 4.18 1u7jA3 VAL 25 HB 0.02 -0.01 0.06 -0.04 2.12 2.16 1u7jA3 VAL 25 HG13 0.02 -0.05 -0.03 -0.04 0.97 0.87 1u7jA3 VAL 25 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 1u7jA3 GLY 26 H 0.01 0.56 0.13 -0.55 8.43 8.59 1u7jA3 GLY 26 HA2 0.00 0.07 0.31 -0.51 4.01 3.89 1u7jA3 GLY 26 HA3 0.00 0.08 0.29 -0.51 4.01 3.87 1u7jA3 ASP 27 H 0.01 0.04 -0.25 -0.55 8.40 7.65 1u7jA3 ASP 27 HA 0.00 0.23 0.70 -0.75 4.63 4.81 1u7jA3 ASP 27 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 1u7jA3 ASP 27 HB3 0.00 -0.17 0.00 -0.04 2.70 2.49 1u7jA3 PRO 28 HA -0.02 0.12 0.31 -0.51 4.44 4.34 1u7jA3 PRO 28 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 1u7jA3 PRO 28 HB3 -0.01 0.10 0.11 -0.04 2.02 2.18 1u7jA3 PRO 28 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.07 1u7jA3 PRO 28 HG3 -0.01 0.11 0.10 -0.04 2.03 2.19 1u7jA3 PRO 28 HD2 -0.00 0.08 0.25 -0.04 3.68 3.97 1u7jA3 PRO 28 HD3 -0.00 0.30 0.27 -0.04 3.65 4.17 1u7jA3 VAL 29 H -0.01 0.18 -0.11 -0.55 8.24 7.75 1u7jA3 VAL 29 HA -0.03 0.09 0.48 -0.75 4.13 3.92 1u7jA3 VAL 29 HB -0.01 0.04 0.09 -0.04 2.12 2.19 1u7jA3 VAL 29 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 1u7jA3 VAL 29 HG23 -0.02 0.02 0.00 -0.04 0.95 0.91 1u7jA3 LEU 30 H -0.02 0.15 -0.34 -0.55 8.37 7.61 1u7jA3 LEU 30 HA -0.08 0.06 0.43 -0.75 4.35 4.00 1u7jA3 LEU 30 HB2 0.01 -0.06 0.08 -0.04 1.64 1.64 1u7jA3 LEU 30 HB3 0.00 0.12 0.08 -0.04 1.64 1.81 1u7jA3 LEU 30 HG 0.10 -0.02 0.03 -0.04 1.64 1.72 1u7jA3 LEU 30 HD13 0.06 0.00 -0.06 -0.04 0.93 0.90 1u7jA3 LEU 30 HD23 0.10 -0.01 0.00 -0.04 0.89 0.94 1u7jA3 ALA 31 H -0.03 0.29 -0.16 -0.55 8.40 7.94 1u7jA3 ALA 31 HA -0.05 0.04 0.44 -0.75 4.34 4.02 1u7jA3 ALA 31 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 1u7jA3 LYS 32 H -0.06 0.53 -0.12 -0.55 8.42 8.21 1u7jA3 LYS 32 HA -0.07 0.02 0.43 -0.75 4.32 3.94 1u7jA3 LYS 32 HB2 -0.04 0.06 0.11 -0.04 1.87 1.96 1u7jA3 LYS 32 HB3 -0.06 0.11 0.16 -0.04 1.79 1.96 1u7jA3 LYS 32 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.38 1u7jA3 LYS 32 HG3 -0.05 -0.03 -0.06 -0.04 1.46 1.28 1u7jA3 LYS 32 HD2 -0.04 -0.04 0.09 -0.04 1.69 1.66 1u7jA3 LYS 32 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 1u7jA3 LYS 32 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1u7jA3 LYS 32 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 1u7jA3 ILE 33 H -0.15 0.47 -0.28 -0.55 8.25 7.74 1u7jA3 ILE 33 HA -0.20 -0.01 0.49 -0.75 4.18 3.71 1u7jA3 ILE 33 HB -0.42 0.21 0.18 -0.04 1.89 1.82 1u7jA3 ILE 33 HG12 -0.16 -0.05 0.04 -0.04 1.49 1.27 1u7jA3 ILE 33 HG13 -0.14 0.13 0.05 -0.04 1.21 1.21 1u7jA3 ILE 33 HG23 -0.84 -0.02 -0.05 -0.04 0.93 -0.02 1u7jA3 ILE 33 HD13 -0.12 -0.02 -0.04 -0.04 0.88 0.66 1u7jA3 LEU 34 H -0.19 0.41 -0.24 -0.55 8.37 7.81 1u7jA3 LEU 34 HA -0.17 -0.02 0.42 -0.75 4.35 3.83 1u7jA3 LEU 34 HB2 -0.09 0.17 0.13 -0.04 1.64 1.81 1u7jA3 LEU 34 HB3 -0.08 -0.04 0.05 -0.04 1.64 1.54 1u7jA3 LEU 34 HG -0.11 0.17 0.10 -0.04 1.64 1.75 1u7jA3 LEU 34 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 1u7jA3 LEU 34 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73 1u7jA3 GLU 35 H -0.12 0.32 -0.27 -0.55 8.60 7.98 1u7jA3 GLU 35 HA -0.12 0.03 0.46 -0.75 4.29 3.90 1u7jA3 GLU 35 HB2 -0.09 0.20 0.18 -0.04 2.09 2.34 1u7jA3 GLU 35 HB3 -0.08 -0.01 -0.01 -0.04 1.99 1.85 1u7jA3 GLU 35 HG2 -0.07 -0.01 0.02 -0.04 2.34 2.24 1u7jA3 GLU 35 HG3 -0.06 0.01 0.03 -0.04 2.34 2.28 1u7jA3 ASP 36 H -0.18 0.31 -0.17 -0.55 8.40 7.81 1u7jA3 ASP 36 HA -0.19 0.04 0.54 -0.75 4.63 4.27 1u7jA3 ASP 36 HB2 -0.24 0.12 0.25 -0.04 2.71 2.80 1u7jA3 ASP 36 HB3 -0.35 -0.03 0.04 -0.04 2.70 2.32 1u7jA3 GLU 37 H -0.33 0.67 0.06 -0.55 8.60 8.46 1u7jA3 GLU 37 HA -0.49 -0.02 0.31 -0.75 4.29 3.34 1u7jA3 GLU 37 HB2 -0.14 0.07 0.09 -0.04 2.09 2.07 1u7jA3 GLU 37 HB3 -0.06 -0.02 0.08 -0.04 1.99 1.95 1u7jA3 GLU 37 HG2 -0.26 0.18 0.09 -0.04 2.34 2.30 1u7jA3 GLU 37 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.21 1u7jA3 GLU 38 H -0.22 0.45 -0.34 -0.55 8.60 7.94 1u7jA3 GLU 38 HA -0.15 0.00 0.50 -0.75 4.29 3.89 1u7jA3 GLU 38 HB2 -0.18 0.15 0.19 -0.04 2.09 2.21 1u7jA3 GLU 38 HB3 -0.17 -0.04 0.01 -0.04 1.99 1.75 1u7jA3 GLU 38 HG2 -0.11 0.01 0.07 -0.04 2.34 2.27 1u7jA3 GLU 38 HG3 -0.10 -0.02 -0.00 -0.04 2.34 2.17 1u7jA3 LYS 39 H -0.35 0.44 -0.03 -0.55 8.42 7.93 1u7jA3 LYS 39 HA -0.72 0.01 0.57 -0.75 4.32 3.43 1u7jA3 LYS 39 HB2 -0.71 0.13 0.20 -0.04 1.87 1.45 1u7jA3 LYS 39 HB3 -2.52 -0.04 0.07 -0.04 1.79 -0.74 1u7jA3 LYS 39 HG2 -0.51 -0.01 0.06 -0.04 1.46 0.95 1u7jA3 LYS 39 HG3 -0.52 -0.04 0.05 -0.04 1.46 0.92 1u7jA3 LYS 39 HD2 -0.19 -0.05 0.04 -0.04 1.69 1.46 1u7jA3 LYS 39 HD3 -0.27 0.14 0.16 -0.04 1.68 1.66 1u7jA3 LYS 39 HE2 -0.16 -0.02 0.06 -0.04 2.99 2.84 1u7jA3 LYS 39 HE3 -0.06 -0.05 0.02 -0.04 2.99 2.86 1u7jA3 HIS 40 H -0.17 0.55 -0.12 -0.55 8.41 8.13 1u7jA3 HIS 40 HA 0.31 0.02 0.34 -0.75 4.63 4.55 1u7jA3 HIS 40 HB2 -0.03 0.14 0.12 -0.04 3.26 3.46 1u7jA3 HIS 40 HB3 0.06 -0.05 -0.01 -0.04 3.20 3.16 1u7jA3 HIS 40 HD2 0.25 -0.05 -0.01 -0.04 6.97 7.12 1u7jA3 HIS 40 HE1 0.06 -0.01 -0.05 -0.04 7.75 7.70 1u7jA3 ILE 41 H -0.08 0.44 -0.31 -0.55 8.25 7.75 1u7jA3 ILE 41 HA -0.11 0.01 0.47 -0.75 4.18 3.80 1u7jA3 ILE 41 HB -0.12 0.19 0.13 -0.04 1.89 2.06 1u7jA3 ILE 41 HG12 -0.27 -0.05 0.05 -0.04 1.49 1.17 1u7jA3 ILE 41 HG13 -0.27 -0.01 0.01 -0.04 1.21 0.89 1u7jA3 ILE 41 HG23 -0.16 0.04 -0.01 -0.04 0.93 0.77 1u7jA3 ILE 41 HD13 -0.98 -0.01 0.08 -0.04 0.88 -0.08 1u7jA3 GLU 42 H -0.20 0.39 -0.04 -0.55 8.60 8.20 1u7jA3 GLU 42 HA -0.06 0.04 0.61 -0.75 4.29 4.12 1u7jA3 GLU 42 HB2 -0.21 0.06 0.17 -0.04 2.09 2.07 1u7jA3 GLU 42 HB3 -0.44 0.08 0.21 -0.04 1.99 1.80 1u7jA3 GLU 42 HG2 -0.15 -0.01 0.02 -0.04 2.34 2.15 1u7jA3 GLU 42 HG3 -0.05 -0.01 -0.06 -0.04 2.34 2.18 1u7jA3 TRP 43 H -0.15 0.66 -0.05 -0.55 7.97 7.88 1u7jA3 TRP 43 HA 0.01 0.02 0.49 -0.75 4.62 4.39 1u7jA3 TRP 43 HB2 0.01 0.12 0.11 -0.04 3.23 3.43 1u7jA3 TRP 43 HB3 0.00 -0.04 0.04 -0.04 3.23 3.20 1u7jA3 TRP 43 HD1 0.01 -0.01 -0.04 -0.04 7.22 7.14 1u7jA3 TRP 43 HE1 0.01 -0.01 -0.01 -0.04 10.20 10.15 1u7jA3 TRP 43 HE3 0.06 -0.00 -0.16 -0.04 7.59 7.45 1u7jA3 TRP 43 HZ2 0.02 -0.01 -0.00 -0.04 7.44 7.41 1u7jA3 TRP 43 HZ3 0.14 -0.01 -0.05 -0.04 7.13 7.17 1u7jA3 TRP 43 HH2 0.04 -0.01 -0.01 -0.04 7.19 7.17 1u7jA3 LEU 44 H 0.13 0.38 -0.21 -0.55 8.37 8.12 1u7jA3 LEU 44 HA 0.08 0.02 0.39 -0.75 4.35 4.08 1u7jA3 LEU 44 HB2 0.01 0.19 0.25 -0.04 1.64 2.06 1u7jA3 LEU 44 HB3 -0.09 0.10 0.19 -0.04 1.64 1.81 1u7jA3 LEU 44 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 1u7jA3 LEU 44 HD13 -0.16 -0.04 -0.17 -0.04 0.93 0.52 1u7jA3 LEU 44 HD23 0.09 0.01 -0.06 -0.04 0.89 0.88 1u7jA3 GLU 45 H 0.05 0.50 -0.09 -0.55 8.60 8.51 1u7jA3 GLU 45 HA 0.13 0.02 0.45 -0.75 4.29 4.13 1u7jA3 GLU 45 HB2 0.13 0.03 0.17 -0.04 2.09 2.38 1u7jA3 GLU 45 HB3 0.07 0.10 0.14 -0.04 1.99 2.27 1u7jA3 GLU 45 HG2 0.08 -0.01 -0.08 -0.04 2.34 2.28 1u7jA3 GLU 45 HG3 0.13 -0.03 0.05 -0.04 2.34 2.44 1u7jA3 THR 46 H 0.11 0.46 -0.19 -0.55 8.28 8.11 1u7jA3 THR 46 HA 0.08 0.05 0.42 -0.75 4.39 4.18 1u7jA3 THR 46 HB 0.19 0.09 0.17 -0.04 4.32 4.73 1u7jA3 THR 46 HG23 0.10 -0.01 0.00 -0.04 1.22 1.27 1u7jA3 ILE 47 H 0.10 0.51 -0.29 -0.55 8.25 8.02 1u7jA3 ILE 47 HA 0.06 0.01 0.42 -0.75 4.18 3.92 1u7jA3 ILE 47 HB 0.08 0.15 0.21 -0.04 1.89 2.28 1u7jA3 ILE 47 HG12 0.07 -0.08 0.03 -0.04 1.49 1.47 1u7jA3 ILE 47 HG13 0.06 -0.02 0.09 -0.04 1.21 1.29 1u7jA3 ILE 47 HG23 0.06 -0.02 0.01 -0.04 0.93 0.95 1u7jA3 ILE 47 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.82 1u7jA3 ASN 48 H 0.06 0.35 -0.65 -0.55 8.53 7.74 1u7jA3 ASN 48 HA 0.03 0.14 0.74 -0.75 4.76 4.92 1u7jA3 ASN 48 HB2 0.03 -0.04 0.01 -0.04 2.88 2.84 1u7jA3 ASN 48 HB3 0.04 0.11 0.08 -0.04 2.79 2.97 1u7jA3 ASN 48 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 1u7jA3 ASN 48 HD22 -0.00 -0.06 0.00 -0.04 7.74 7.64 1u7jA3 GLY 49 H 0.04 0.44 -0.17 -0.55 8.43 8.19 1u7jA3 GLY 49 HA2 0.03 0.03 0.14 -0.51 4.01 3.70 1u7jA3 GLY 49 HA3 0.03 0.13 0.60 -0.51 4.01 4.25