============================================================================= 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 -4.557 -13.435 -7.193 -99.200 -91.000 TYR 8 0.840 -3.294 -7.457 3.544 -99.200 -91.000 TYR 18 0.840 4.001 4.549 -2.364 -99.200 -91.000 HIS 40 0.900 -4.548 0.823 -4.947 -99.200 -91.000 TRP 43 1.040 -11.946 -1.178 -2.333 -99.200 -91.000 TRP6 43 1.020 -11.281 0.630 -3.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7jA15 MET 1 HA 0.05 -0.07 0.21 -0.75 4.52 3.96 1u7jA15 MET 1 HB2 0.04 -0.01 0.13 -0.04 2.15 2.26 1u7jA15 MET 1 HB3 0.01 0.06 0.11 -0.04 2.03 2.17 1u7jA15 MET 1 HG2 0.04 0.06 0.04 -0.04 2.63 2.72 1u7jA15 MET 1 HG3 0.08 -0.04 0.06 -0.04 2.56 2.62 1u7jA15 MET 1 HE3 0.03 -0.01 0.03 -0.04 2.10 2.11 1u7jA15 ASP 2 H -0.02 -0.05 0.15 -0.55 8.40 7.94 1u7jA15 ASP 2 HA -0.04 0.13 0.51 -0.75 4.63 4.48 1u7jA15 ASP 2 HB2 0.03 0.24 -0.05 -0.04 2.71 2.88 1u7jA15 ASP 2 HB3 0.07 -0.04 -0.01 -0.04 2.70 2.68 1u7jA15 TYR 3 H 0.22 0.22 0.19 -0.55 8.29 8.37 1u7jA15 TYR 3 HA 0.02 0.08 0.33 -0.75 4.56 4.24 1u7jA15 TYR 3 HB2 0.02 0.05 0.10 -0.04 3.06 3.19 1u7jA15 TYR 3 HB3 0.01 0.07 0.15 -0.04 2.98 3.17 1u7jA15 TYR 3 HD2 0.01 0.02 -0.04 -0.04 7.15 7.09 1u7jA15 TYR 3 HE2 0.01 0.07 -0.01 -0.04 6.85 6.87 1u7jA15 LEU 4 H -0.56 0.11 -0.48 -0.55 8.37 6.89 1u7jA15 LEU 4 HA -0.08 0.06 0.62 -0.75 4.35 4.20 1u7jA15 LEU 4 HB2 -0.13 0.10 -0.03 -0.04 1.64 1.54 1u7jA15 LEU 4 HB3 -0.16 0.03 0.08 -0.04 1.64 1.55 1u7jA15 LEU 4 HG -1.47 -0.10 -0.05 -0.04 1.64 -0.02 1u7jA15 LEU 4 HD13 -0.38 0.01 -0.08 -0.04 0.93 0.44 1u7jA15 LEU 4 HD23 -0.20 0.05 -0.14 -0.04 0.89 0.56 1u7jA15 ARG 5 H -0.05 0.56 0.02 -0.55 8.46 8.44 1u7jA15 ARG 5 HA 0.09 0.05 0.70 -0.75 4.34 4.43 1u7jA15 ARG 5 HB2 0.00 0.04 0.16 -0.04 1.90 2.07 1u7jA15 ARG 5 HB3 0.01 0.12 0.17 -0.04 1.80 2.07 1u7jA15 ARG 5 HG2 0.01 0.00 -0.15 -0.04 1.67 1.49 1u7jA15 ARG 5 HG3 -0.01 -0.04 0.08 -0.04 1.67 1.66 1u7jA15 ARG 5 HD2 -0.02 0.02 0.03 -0.04 3.22 3.21 1u7jA15 ARG 5 HD3 -0.00 0.03 0.03 -0.04 3.22 3.23 1u7jA15 GLU 6 H 0.04 0.18 -0.30 -0.55 8.60 7.97 1u7jA15 GLU 6 HA 0.05 0.05 0.36 -0.75 4.29 4.01 1u7jA15 GLU 6 HB2 0.08 -0.05 0.11 -0.04 2.09 2.19 1u7jA15 GLU 6 HB3 0.08 0.05 0.05 -0.04 1.99 2.13 1u7jA15 GLU 6 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.32 1u7jA15 GLU 6 HG3 0.05 -0.01 0.01 -0.04 2.34 2.36 1u7jA15 LEU 7 H 0.07 0.10 -0.61 -0.55 8.37 7.37 1u7jA15 LEU 7 HA 0.07 0.12 0.77 -0.75 4.35 4.56 1u7jA15 LEU 7 HB2 0.03 0.06 0.23 -0.04 1.64 1.92 1u7jA15 LEU 7 HB3 0.04 -0.02 0.05 -0.04 1.64 1.67 1u7jA15 LEU 7 HG 0.12 0.06 -0.13 -0.04 1.64 1.65 1u7jA15 LEU 7 HD13 0.17 -0.01 -0.10 -0.04 0.93 0.95 1u7jA15 LEU 7 HD23 0.08 -0.00 0.01 -0.04 0.89 0.93 1u7jA15 TYR 8 H 0.14 0.75 0.20 -0.55 8.29 8.83 1u7jA15 TYR 8 HA 0.03 -0.03 0.51 -0.75 4.56 4.32 1u7jA15 TYR 8 HB2 -0.00 0.22 0.29 -0.04 3.06 3.53 1u7jA15 TYR 8 HB3 0.00 0.06 0.18 -0.04 2.98 3.18 1u7jA15 TYR 8 HD2 0.00 -0.03 0.02 -0.04 7.15 7.11 1u7jA15 TYR 8 HE2 0.01 0.01 0.01 -0.04 6.85 6.83 1u7jA15 LYS 9 H 0.15 0.60 -0.08 -0.55 8.42 8.53 1u7jA15 LYS 9 HA 0.08 0.03 0.39 -0.75 4.32 4.07 1u7jA15 LYS 9 HB2 0.03 -0.02 0.11 -0.04 1.87 1.95 1u7jA15 LYS 9 HB3 0.04 0.02 0.09 -0.04 1.79 1.90 1u7jA15 LYS 9 HG2 0.04 -0.05 -0.06 -0.04 1.46 1.36 1u7jA15 LYS 9 HG3 0.07 -0.03 -0.12 -0.04 1.46 1.33 1u7jA15 LYS 9 HD2 0.04 0.09 -0.05 -0.04 1.69 1.74 1u7jA15 LYS 9 HD3 0.04 -0.01 -0.43 -0.04 1.68 1.24 1u7jA15 LYS 9 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1u7jA15 LYS 9 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1u7jA15 LEU 10 H 0.09 0.30 -0.85 -0.55 8.37 7.37 1u7jA15 LEU 10 HA 0.04 0.10 0.79 -0.75 4.35 4.53 1u7jA15 LEU 10 HB2 0.04 0.00 0.03 -0.04 1.64 1.68 1u7jA15 LEU 10 HB3 0.06 0.18 0.02 -0.04 1.64 1.86 1u7jA15 LEU 10 HG 0.07 0.03 -0.03 -0.04 1.64 1.66 1u7jA15 LEU 10 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 1u7jA15 LEU 10 HD23 0.06 0.02 0.07 -0.04 0.89 1.00 1u7jA15 GLU 11 H 0.08 0.75 0.27 -0.55 8.60 9.15 1u7jA15 GLU 11 HA 0.10 0.05 0.45 -0.75 4.29 4.13 1u7jA15 GLU 11 HB2 0.01 0.02 0.15 -0.04 2.09 2.22 1u7jA15 GLU 11 HB3 0.05 0.03 0.01 -0.04 1.99 2.04 1u7jA15 GLU 11 HG2 0.08 -0.00 0.04 -0.04 2.34 2.41 1u7jA15 GLU 11 HG3 0.04 0.01 -0.04 -0.04 2.34 2.31 1u7jA15 GLN 12 H 0.11 0.44 0.13 -0.55 8.47 8.61 1u7jA15 GLN 12 HA 0.07 0.06 0.54 -0.75 4.36 4.28 1u7jA15 GLN 12 HB2 0.25 0.17 0.20 -0.04 2.15 2.73 1u7jA15 GLN 12 HB3 0.13 0.03 -0.02 -0.04 2.02 2.11 1u7jA15 GLN 12 HG2 0.10 -0.02 0.04 -0.04 2.40 2.48 1u7jA15 GLN 12 HG3 0.28 0.02 0.04 -0.04 2.39 2.68 1u7jA15 GLN 12 HE21 0.09 0.02 -0.01 -0.04 6.97 7.03 1u7jA15 GLN 12 HE22 0.05 0.00 -0.00 -0.04 7.69 7.70 1u7jA15 GLN 13 H 0.07 0.12 -0.52 -0.55 8.47 7.60 1u7jA15 GLN 13 HA 0.03 0.06 0.51 -0.75 4.36 4.21 1u7jA15 GLN 13 HB2 0.04 0.07 -0.11 -0.04 2.15 2.11 1u7jA15 GLN 13 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 1u7jA15 GLN 13 HG2 0.03 -0.07 -0.01 -0.04 2.40 2.30 1u7jA15 GLN 13 HG3 0.02 0.20 0.08 -0.04 2.39 2.65 1u7jA15 GLN 13 HE21 0.00 -0.04 0.10 -0.04 6.97 6.99 1u7jA15 GLN 13 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1u7jA15 ALA 14 H 0.04 0.62 -0.13 -0.55 8.40 8.38 1u7jA15 ALA 14 HA -0.12 0.01 0.46 -0.75 4.34 3.93 1u7jA15 ALA 14 HB3 -0.00 0.03 0.15 -0.04 1.41 1.54 1u7jA15 MET 15 H 0.11 0.61 -0.12 -0.55 8.47 8.53 1u7jA15 MET 15 HA 0.26 -0.03 0.41 -0.75 4.52 4.41 1u7jA15 MET 15 HB2 0.07 0.09 0.14 -0.04 2.15 2.41 1u7jA15 MET 15 HB3 0.06 0.16 0.17 -0.04 2.03 2.38 1u7jA15 MET 15 HG2 0.04 0.02 -0.10 -0.04 2.63 2.54 1u7jA15 MET 15 HG3 0.05 -0.09 0.03 -0.04 2.56 2.50 1u7jA15 MET 15 HE3 -0.05 -0.02 -0.10 -0.04 2.10 1.90 1u7jA15 LYS 16 H 0.04 0.43 -0.31 -0.55 8.42 8.03 1u7jA15 LYS 16 HA 0.03 -0.00 0.38 -0.75 4.32 3.98 1u7jA15 LYS 16 HB2 0.02 0.17 0.19 -0.04 1.87 2.21 1u7jA15 LYS 16 HB3 0.00 0.08 0.03 -0.04 1.79 1.86 1u7jA15 LYS 16 HG2 0.01 -0.04 0.04 -0.04 1.46 1.44 1u7jA15 LYS 16 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 1u7jA15 LYS 16 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1u7jA15 LYS 16 HD3 0.02 0.03 0.02 -0.04 1.68 1.71 1u7jA15 LYS 16 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 1u7jA15 LYS 16 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 1u7jA15 LEU 17 H -0.03 0.36 -0.39 -0.55 8.37 7.76 1u7jA15 LEU 17 HA -0.04 0.05 0.60 -0.75 4.35 4.21 1u7jA15 LEU 17 HB2 -0.21 0.13 0.19 -0.04 1.64 1.70 1u7jA15 LEU 17 HB3 -0.13 -0.06 0.06 -0.04 1.64 1.46 1u7jA15 LEU 17 HG -0.05 0.17 0.01 -0.04 1.64 1.73 1u7jA15 LEU 17 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.74 1u7jA15 LEU 17 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.76 1u7jA15 TYR 18 H -0.02 0.69 0.12 -0.55 8.29 8.53 1u7jA15 TYR 18 HA -0.01 -0.01 0.48 -0.75 4.56 4.28 1u7jA15 TYR 18 HB2 -0.02 0.14 0.22 -0.04 3.06 3.36 1u7jA15 TYR 18 HB3 -0.02 -0.02 0.05 -0.04 2.98 2.95 1u7jA15 TYR 18 HD2 -0.01 -0.02 -0.16 -0.04 7.15 6.92 1u7jA15 TYR 18 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.75 1u7jA15 ARG 19 H 0.11 0.53 -0.13 -0.55 8.46 8.41 1u7jA15 ARG 19 HA 0.05 0.01 0.35 -0.75 4.34 3.99 1u7jA15 ARG 19 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 1u7jA15 ARG 19 HB3 0.04 0.00 0.08 -0.04 1.80 1.87 1u7jA15 ARG 19 HG2 0.04 0.10 0.06 -0.04 1.67 1.82 1u7jA15 ARG 19 HG3 0.02 0.03 -0.07 -0.04 1.67 1.61 1u7jA15 ARG 19 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 1u7jA15 ARG 19 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 1u7jA15 GLU 20 H 0.02 0.22 -0.39 -0.55 8.60 7.90 1u7jA15 GLU 20 HA 0.01 0.06 0.44 -0.75 4.29 4.05 1u7jA15 GLU 20 HB2 0.00 0.27 0.24 -0.04 2.09 2.56 1u7jA15 GLU 20 HB3 -0.01 -0.01 0.17 -0.04 1.99 2.11 1u7jA15 GLU 20 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1u7jA15 GLU 20 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.25 1u7jA15 ALA 21 H 0.00 0.66 0.05 -0.55 8.40 8.57 1u7jA15 ALA 21 HA 0.00 0.02 0.49 -0.75 4.34 4.09 1u7jA15 ALA 21 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1u7jA15 SER 22 H 0.04 0.59 -0.19 -0.55 8.46 8.36 1u7jA15 SER 22 HA 0.03 -0.12 0.36 -0.75 4.49 4.01 1u7jA15 SER 22 HB2 0.05 0.22 0.08 -0.04 3.95 4.25 1u7jA15 SER 22 HB3 0.02 0.14 0.05 -0.04 3.93 4.10 1u7jA15 GLU 23 H 0.02 0.38 -0.30 -0.55 8.60 8.16 1u7jA15 GLU 23 HA 0.01 0.00 0.33 -0.75 4.29 3.87 1u7jA15 GLU 23 HB2 0.01 0.08 0.17 -0.04 2.09 2.31 1u7jA15 GLU 23 HB3 0.01 0.11 0.09 -0.04 1.99 2.16 1u7jA15 GLU 23 HG2 0.00 -0.01 0.13 -0.04 2.34 2.42 1u7jA15 GLU 23 HG3 0.00 -0.04 0.06 -0.04 2.34 2.33 1u7jA15 ARG 24 H 0.01 0.30 -0.36 -0.55 8.46 7.86 1u7jA15 ARG 24 HA 0.00 0.13 0.77 -0.75 4.34 4.49 1u7jA15 ARG 24 HB2 0.00 0.03 0.14 -0.04 1.90 2.03 1u7jA15 ARG 24 HB3 0.00 -0.04 0.02 -0.04 1.80 1.75 1u7jA15 ARG 24 HG2 0.00 0.01 -0.04 -0.04 1.67 1.61 1u7jA15 ARG 24 HG3 0.00 0.03 -0.10 -0.04 1.67 1.57 1u7jA15 ARG 24 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.16 1u7jA15 ARG 24 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.15 1u7jA15 VAL 25 H 0.01 0.64 0.21 -0.55 8.24 8.54 1u7jA15 VAL 25 HA 0.01 0.07 0.52 -0.75 4.13 3.98 1u7jA15 VAL 25 HB 0.02 -0.01 0.06 -0.04 2.12 2.15 1u7jA15 VAL 25 HG13 0.02 -0.05 -0.01 -0.04 0.97 0.88 1u7jA15 VAL 25 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 1u7jA15 GLY 26 H 0.01 0.50 0.01 -0.55 8.43 8.40 1u7jA15 GLY 26 HA2 0.01 0.10 0.26 -0.51 4.01 3.87 1u7jA15 GLY 26 HA3 0.01 0.08 0.27 -0.51 4.01 3.85 1u7jA15 ASP 27 H 0.01 0.03 -0.33 -0.55 8.40 7.56 1u7jA15 ASP 27 HA 0.01 0.21 0.60 -0.75 4.63 4.69 1u7jA15 ASP 27 HB2 0.02 -0.05 0.06 -0.04 2.71 2.70 1u7jA15 ASP 27 HB3 0.01 -0.15 -0.00 -0.04 2.70 2.51 1u7jA15 PRO 28 HA -0.01 0.13 0.33 -0.51 4.44 4.39 1u7jA15 PRO 28 HB2 -0.01 0.03 0.03 -0.04 2.28 2.29 1u7jA15 PRO 28 HB3 -0.00 0.10 0.11 -0.04 2.02 2.19 1u7jA15 PRO 28 HG2 -0.00 -0.04 0.13 -0.04 2.03 2.07 1u7jA15 PRO 28 HG3 -0.00 0.11 0.11 -0.04 2.03 2.20 1u7jA15 PRO 28 HD2 0.00 0.07 0.26 -0.04 3.68 3.97 1u7jA15 PRO 28 HD3 0.00 0.31 0.28 -0.04 3.65 4.20 1u7jA15 VAL 29 H -0.00 0.19 -0.08 -0.55 8.24 7.81 1u7jA15 VAL 29 HA -0.02 0.08 0.45 -0.75 4.13 3.88 1u7jA15 VAL 29 HB -0.01 0.04 0.09 -0.04 2.12 2.20 1u7jA15 VAL 29 HG13 0.01 0.01 -0.07 -0.04 0.97 0.87 1u7jA15 VAL 29 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 1u7jA15 LEU 30 H 0.00 0.19 -0.47 -0.55 8.37 7.55 1u7jA15 LEU 30 HA 0.01 0.06 0.46 -0.75 4.35 4.12 1u7jA15 LEU 30 HB2 0.03 -0.04 0.08 -0.04 1.64 1.67 1u7jA15 LEU 30 HB3 0.03 0.10 0.06 -0.04 1.64 1.79 1u7jA15 LEU 30 HG 0.11 -0.02 0.03 -0.04 1.64 1.72 1u7jA15 LEU 30 HD13 0.06 -0.00 -0.10 -0.04 0.93 0.85 1u7jA15 LEU 30 HD23 0.18 0.00 0.06 -0.04 0.89 1.10 1u7jA15 ALA 31 H -0.01 0.30 -0.16 -0.55 8.40 7.98 1u7jA15 ALA 31 HA -0.03 0.04 0.42 -0.75 4.34 4.02 1u7jA15 ALA 31 HB3 -0.02 0.06 0.09 -0.04 1.41 1.50 1u7jA15 LYS 32 H -0.04 0.39 -0.19 -0.55 8.42 8.02 1u7jA15 LYS 32 HA -0.07 0.03 0.46 -0.75 4.32 3.98 1u7jA15 LYS 32 HB2 -0.05 0.12 0.14 -0.04 1.87 2.04 1u7jA15 LYS 32 HB3 -0.05 -0.03 0.06 -0.04 1.79 1.72 1u7jA15 LYS 32 HG2 -0.03 0.13 0.03 -0.04 1.46 1.55 1u7jA15 LYS 32 HG3 -0.03 -0.04 -0.02 -0.04 1.46 1.33 1u7jA15 LYS 32 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1u7jA15 LYS 32 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.58 1u7jA15 LYS 32 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1u7jA15 LYS 32 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1u7jA15 ILE 33 H -0.13 0.42 -0.31 -0.55 8.25 7.68 1u7jA15 ILE 33 HA -0.24 0.01 0.56 -0.75 4.18 3.75 1u7jA15 ILE 33 HB -0.33 0.14 0.20 -0.04 1.89 1.86 1u7jA15 ILE 33 HG12 -0.13 -0.04 0.02 -0.04 1.49 1.30 1u7jA15 ILE 33 HG13 -0.11 0.09 0.02 -0.04 1.21 1.18 1u7jA15 ILE 33 HG23 -0.87 -0.02 -0.02 -0.04 0.93 -0.02 1u7jA15 ILE 33 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.75 1u7jA15 LEU 34 H -0.21 0.44 -0.09 -0.55 8.37 7.96 1u7jA15 LEU 34 HA -0.23 0.01 0.44 -0.75 4.35 3.81 1u7jA15 LEU 34 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.68 1u7jA15 LEU 34 HB3 -0.05 0.04 0.10 -0.04 1.64 1.68 1u7jA15 LEU 34 HG -0.07 0.17 -0.01 -0.04 1.64 1.69 1u7jA15 LEU 34 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.73 1u7jA15 LEU 34 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1u7jA15 GLU 35 H -0.14 0.31 -0.39 -0.55 8.60 7.84 1u7jA15 GLU 35 HA -0.12 0.03 0.51 -0.75 4.29 3.96 1u7jA15 GLU 35 HB2 -0.10 0.10 0.19 -0.04 2.09 2.24 1u7jA15 GLU 35 HB3 -0.10 -0.01 0.00 -0.04 1.99 1.84 1u7jA15 GLU 35 HG2 -0.07 -0.01 0.01 -0.04 2.34 2.23 1u7jA15 GLU 35 HG3 -0.06 0.00 0.00 -0.04 2.34 2.24 1u7jA15 ASP 36 H -0.19 0.48 -0.04 -0.55 8.40 8.10 1u7jA15 ASP 36 HA -0.19 0.03 0.54 -0.75 4.63 4.26 1u7jA15 ASP 36 HB2 -0.23 0.10 0.26 -0.04 2.71 2.81 1u7jA15 ASP 36 HB3 -0.21 -0.04 0.05 -0.04 2.70 2.46 1u7jA15 GLU 37 H -0.34 0.66 0.01 -0.55 8.60 8.38 1u7jA15 GLU 37 HA -0.65 -0.01 0.45 -0.75 4.29 3.32 1u7jA15 GLU 37 HB2 -0.19 0.10 0.05 -0.04 2.09 2.01 1u7jA15 GLU 37 HB3 -0.07 -0.04 0.08 -0.04 1.99 1.92 1u7jA15 GLU 37 HG2 -0.37 0.14 0.07 -0.04 2.34 2.13 1u7jA15 GLU 37 HG3 -0.20 -0.03 -0.05 -0.04 2.34 2.02 1u7jA15 GLU 38 H -0.23 0.24 -0.81 -0.55 8.60 7.25 1u7jA15 GLU 38 HA -0.13 0.04 0.50 -0.75 4.29 3.95 1u7jA15 GLU 38 HB2 -0.14 0.20 0.21 -0.04 2.09 2.32 1u7jA15 GLU 38 HB3 -0.18 0.09 0.19 -0.04 1.99 2.04 1u7jA15 GLU 38 HG2 -0.09 -0.03 0.07 -0.04 2.34 2.25 1u7jA15 GLU 38 HG3 -0.10 0.01 0.04 -0.04 2.34 2.25 1u7jA15 LYS 39 H -0.31 0.38 0.01 -0.55 8.42 7.94 1u7jA15 LYS 39 HA -0.68 0.01 0.45 -0.75 4.32 3.35 1u7jA15 LYS 39 HB2 -0.52 0.15 0.18 -0.04 1.87 1.64 1u7jA15 LYS 39 HB3 -2.15 -0.02 0.05 -0.04 1.79 -0.38 1u7jA15 LYS 39 HG2 -0.56 0.01 0.06 -0.04 1.46 0.93 1u7jA15 LYS 39 HG3 -0.65 -0.03 0.08 -0.04 1.46 0.82 1u7jA15 LYS 39 HD2 -0.28 -0.05 0.10 -0.04 1.69 1.42 1u7jA15 LYS 39 HD3 -0.23 0.07 0.11 -0.04 1.68 1.59 1u7jA15 LYS 39 HE2 -0.13 -0.01 0.03 -0.04 2.99 2.84 1u7jA15 LYS 39 HE3 -0.18 -0.03 0.02 -0.04 2.99 2.76 1u7jA15 HIS 40 H -0.11 0.31 -0.34 -0.55 8.41 7.73 1u7jA15 HIS 40 HA 0.20 0.02 0.31 -0.75 4.63 4.41 1u7jA15 HIS 40 HB2 -0.04 0.21 0.05 -0.04 3.26 3.45 1u7jA15 HIS 40 HB3 0.03 -0.04 0.04 -0.04 3.20 3.18 1u7jA15 HIS 40 HD2 0.15 -0.09 -0.02 -0.04 6.97 6.96 1u7jA15 HIS 40 HE1 0.04 -0.02 -0.06 -0.04 7.75 7.67 1u7jA15 ILE 41 H -0.11 0.42 -0.53 -0.55 8.25 7.49 1u7jA15 ILE 41 HA -0.23 0.04 0.61 -0.75 4.18 3.83 1u7jA15 ILE 41 HB -0.11 0.19 0.18 -0.04 1.89 2.11 1u7jA15 ILE 41 HG12 -0.06 0.26 0.03 -0.04 1.49 1.68 1u7jA15 ILE 41 HG13 -0.04 -0.00 0.02 -0.04 1.21 1.14 1u7jA15 ILE 41 HG23 -0.14 -0.02 -0.05 -0.04 0.93 0.68 1u7jA15 ILE 41 HD13 -0.13 -0.03 -0.08 -0.04 0.88 0.60 1u7jA15 GLU 42 H -0.19 0.35 0.09 -0.55 8.60 8.31 1u7jA15 GLU 42 HA -0.03 0.06 0.56 -0.75 4.29 4.12 1u7jA15 GLU 42 HB2 -0.36 0.06 0.19 -0.04 2.09 1.94 1u7jA15 GLU 42 HB3 -0.08 0.01 0.05 -0.04 1.99 1.93 1u7jA15 GLU 42 HG2 -0.06 -0.01 0.06 -0.04 2.34 2.29 1u7jA15 GLU 42 HG3 -0.15 0.07 0.08 -0.04 2.34 2.30 1u7jA15 TRP 43 H -0.09 0.52 -0.07 -0.55 7.97 7.79 1u7jA15 TRP 43 HA -0.02 0.04 0.47 -0.75 4.62 4.36 1u7jA15 TRP 43 HB2 -0.02 0.07 0.02 -0.04 3.23 3.27 1u7jA15 TRP 43 HB3 -0.02 -0.02 0.01 -0.04 3.23 3.16 1u7jA15 TRP 43 HD1 -0.00 -0.01 -0.08 -0.04 7.22 7.08 1u7jA15 TRP 43 HE1 0.00 -0.00 -0.02 -0.04 10.20 10.14 1u7jA15 TRP 43 HE3 0.03 -0.00 -0.19 -0.04 7.59 7.39 1u7jA15 TRP 43 HZ2 0.01 -0.00 -0.00 -0.04 7.44 7.41 1u7jA15 TRP 43 HZ3 0.09 0.00 -0.05 -0.04 7.13 7.13 1u7jA15 TRP 43 HH2 0.03 0.00 -0.01 -0.04 7.19 7.17 1u7jA15 LEU 44 H 0.05 0.15 -0.53 -0.55 8.37 7.50 1u7jA15 LEU 44 HA -0.01 0.01 0.42 -0.75 4.35 4.01 1u7jA15 LEU 44 HB2 -0.17 0.23 0.41 -0.04 1.64 2.07 1u7jA15 LEU 44 HB3 -0.45 0.04 0.20 -0.04 1.64 1.39 1u7jA15 LEU 44 HG -0.10 0.01 0.07 -0.04 1.64 1.58 1u7jA15 LEU 44 HD13 -0.52 -0.03 -0.03 -0.04 0.93 0.31 1u7jA15 LEU 44 HD23 -0.07 0.00 -0.01 -0.04 0.89 0.77 1u7jA15 GLU 45 H -0.06 0.59 -0.02 -0.55 8.60 8.56 1u7jA15 GLU 45 HA 0.14 0.00 0.32 -0.75 4.29 4.01 1u7jA15 GLU 45 HB2 0.14 0.04 0.16 -0.04 2.09 2.39 1u7jA15 GLU 45 HB3 0.08 0.06 0.13 -0.04 1.99 2.22 1u7jA15 GLU 45 HG2 0.23 -0.04 0.05 -0.04 2.34 2.54 1u7jA15 GLU 45 HG3 0.16 -0.03 0.02 -0.04 2.34 2.45 1u7jA15 THR 46 H 0.08 0.47 -0.19 -0.55 8.28 8.09 1u7jA15 THR 46 HA 0.06 0.03 0.42 -0.75 4.39 4.14 1u7jA15 THR 46 HB 0.15 0.05 0.14 -0.04 4.32 4.62 1u7jA15 THR 46 HG23 0.07 -0.02 -0.04 -0.04 1.22 1.18 1u7jA15 ILE 47 H 0.06 0.53 -0.21 -0.55 8.25 8.08 1u7jA15 ILE 47 HA 0.01 0.09 0.53 -0.75 4.18 4.06 1u7jA15 ILE 47 HB 0.02 0.13 0.12 -0.04 1.89 2.12 1u7jA15 ILE 47 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.42 1u7jA15 ILE 47 HG13 0.01 -0.02 0.11 -0.04 1.21 1.26 1u7jA15 ILE 47 HG23 0.00 -0.00 -0.02 -0.04 0.93 0.87 1u7jA15 ILE 47 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.78 1u7jA15 ASN 48 H 0.02 0.35 -0.33 -0.55 8.53 8.02 1u7jA15 ASN 48 HA -0.05 -0.04 0.50 -0.75 4.76 4.41 1u7jA15 ASN 48 HB2 0.03 0.07 0.04 -0.04 2.88 2.98 1u7jA15 ASN 48 HB3 0.05 0.18 0.05 -0.04 2.79 3.03 1u7jA15 ASN 48 HD21 0.14 0.02 -0.06 -0.04 7.03 7.09 1u7jA15 ASN 48 HD22 0.04 -0.07 -0.05 -0.04 7.74 7.63 1u7jA15 GLY 49 H 0.02 0.23 -0.48 -0.55 8.43 7.65 1u7jA15 GLY 49 HA2 0.01 0.08 0.14 -0.51 4.01 3.73 1u7jA15 GLY 49 HA3 0.01 0.06 0.15 -0.51 4.01 3.72