============================================================================= 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 -4.234 -15.688 -8.950 -99.200 -91.000 TYR 8 0.840 -2.286 -7.484 3.553 -99.200 -91.000 TYR 18 0.840 4.776 5.025 -2.571 -99.200 -91.000 HIS 40 0.900 -4.624 0.675 -4.792 -99.200 -91.000 TRP 43 1.040 -11.343 -1.355 -2.425 -99.200 -91.000 TRP6 43 1.020 -10.532 0.283 -3.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7jA20 MET 1 HA -0.01 -0.04 0.16 -0.75 4.52 3.87 1u7jA20 MET 1 HB2 0.04 0.20 0.06 -0.04 2.15 2.41 1u7jA20 MET 1 HB3 0.06 -0.11 0.06 -0.04 2.03 2.00 1u7jA20 MET 1 HG2 0.02 -0.26 0.15 -0.04 2.63 2.50 1u7jA20 MET 1 HG3 0.04 0.07 0.07 -0.04 2.56 2.69 1u7jA20 MET 1 HE3 0.05 0.06 0.03 -0.04 2.10 2.20 1u7jA20 ASP 2 H -0.06 -0.04 0.13 -0.55 8.40 7.88 1u7jA20 ASP 2 HA -0.05 0.22 0.77 -0.75 4.63 4.81 1u7jA20 ASP 2 HB2 -0.13 0.14 -0.20 -0.04 2.71 2.47 1u7jA20 ASP 2 HB3 -0.35 -0.06 0.05 -0.04 2.70 2.30 1u7jA20 TYR 3 H -0.30 0.14 0.18 -0.55 8.29 7.76 1u7jA20 TYR 3 HA 0.02 0.09 0.34 -0.75 4.56 4.25 1u7jA20 TYR 3 HB2 0.02 0.02 0.13 -0.04 3.06 3.19 1u7jA20 TYR 3 HB3 0.02 0.04 0.08 -0.04 2.98 3.08 1u7jA20 TYR 3 HD2 0.01 0.01 0.08 -0.04 7.15 7.21 1u7jA20 TYR 3 HE2 0.00 0.04 0.03 -0.04 6.85 6.88 1u7jA20 LEU 4 H 0.16 0.13 -0.20 -0.55 8.37 7.92 1u7jA20 LEU 4 HA 0.12 0.03 0.33 -0.75 4.35 4.07 1u7jA20 LEU 4 HB2 0.12 0.08 0.05 -0.04 1.64 1.86 1u7jA20 LEU 4 HB3 0.12 0.02 0.02 -0.04 1.64 1.76 1u7jA20 LEU 4 HG 0.09 -0.05 -0.30 -0.04 1.64 1.34 1u7jA20 LEU 4 HD13 0.17 0.03 -0.24 -0.04 0.93 0.85 1u7jA20 LEU 4 HD23 0.07 0.00 -0.31 -0.04 0.89 0.62 1u7jA20 ARG 5 H 0.08 0.53 -0.51 -0.55 8.46 8.00 1u7jA20 ARG 5 HA 0.11 0.05 0.36 -0.75 4.34 4.11 1u7jA20 ARG 5 HB2 0.03 0.03 0.03 -0.04 1.90 1.95 1u7jA20 ARG 5 HB3 0.02 0.11 0.15 -0.04 1.80 2.04 1u7jA20 ARG 5 HG2 -0.00 -0.01 -0.04 -0.04 1.67 1.58 1u7jA20 ARG 5 HG3 -0.02 -0.05 0.06 -0.04 1.67 1.62 1u7jA20 ARG 5 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 1u7jA20 ARG 5 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 1u7jA20 GLU 6 H 0.07 0.28 0.05 -0.55 8.60 8.46 1u7jA20 GLU 6 HA 0.06 0.08 0.59 -0.75 4.29 4.26 1u7jA20 GLU 6 HB2 0.08 0.11 0.17 -0.04 2.09 2.41 1u7jA20 GLU 6 HB3 0.06 0.01 -0.02 -0.04 1.99 2.00 1u7jA20 GLU 6 HG2 0.04 0.01 0.05 -0.04 2.34 2.40 1u7jA20 GLU 6 HG3 0.03 -0.01 0.04 -0.04 2.34 2.37 1u7jA20 LEU 7 H 0.10 0.26 -0.32 -0.55 8.37 7.87 1u7jA20 LEU 7 HA 0.07 0.04 0.38 -0.75 4.35 4.09 1u7jA20 LEU 7 HB2 0.10 0.10 0.17 -0.04 1.64 1.97 1u7jA20 LEU 7 HB3 0.06 0.00 0.05 -0.04 1.64 1.71 1u7jA20 LEU 7 HG 0.10 0.18 -0.04 -0.04 1.64 1.84 1u7jA20 LEU 7 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 1u7jA20 LEU 7 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.84 1u7jA20 TYR 8 H 0.20 0.79 0.09 -0.55 8.29 8.82 1u7jA20 TYR 8 HA 0.05 -0.03 0.53 -0.75 4.56 4.35 1u7jA20 TYR 8 HB2 0.04 0.21 0.20 -0.04 3.06 3.47 1u7jA20 TYR 8 HB3 0.03 0.09 0.14 -0.04 2.98 3.20 1u7jA20 TYR 8 HD2 0.03 -0.00 -0.08 -0.04 7.15 7.06 1u7jA20 TYR 8 HE2 0.03 -0.00 -0.01 -0.04 6.85 6.82 1u7jA20 LYS 9 H 0.18 0.54 -0.18 -0.55 8.42 8.40 1u7jA20 LYS 9 HA 0.12 -0.01 0.40 -0.75 4.32 4.07 1u7jA20 LYS 9 HB2 0.06 0.14 0.22 -0.04 1.87 2.25 1u7jA20 LYS 9 HB3 0.05 -0.03 0.16 -0.04 1.79 1.92 1u7jA20 LYS 9 HG2 0.02 -0.02 0.05 -0.04 1.46 1.46 1u7jA20 LYS 9 HG3 0.04 -0.04 0.06 -0.04 1.46 1.47 1u7jA20 LYS 9 HD2 0.03 -0.12 -0.04 -0.04 1.69 1.52 1u7jA20 LYS 9 HD3 0.00 0.12 0.06 -0.04 1.68 1.83 1u7jA20 LYS 9 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.91 1u7jA20 LYS 9 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1u7jA20 LEU 10 H 0.10 0.30 -0.67 -0.55 8.37 7.55 1u7jA20 LEU 10 HA 0.05 0.09 0.83 -0.75 4.35 4.56 1u7jA20 LEU 10 HB2 0.06 0.11 0.18 -0.04 1.64 1.96 1u7jA20 LEU 10 HB3 0.05 -0.08 0.03 -0.04 1.64 1.61 1u7jA20 LEU 10 HG 0.05 0.10 -0.14 -0.04 1.64 1.61 1u7jA20 LEU 10 HD13 0.05 -0.03 -0.10 -0.04 0.93 0.80 1u7jA20 LEU 10 HD23 0.03 -0.01 0.01 -0.04 0.89 0.89 1u7jA20 GLU 11 H 0.07 0.73 0.25 -0.55 8.60 9.10 1u7jA20 GLU 11 HA 0.08 0.02 0.41 -0.75 4.29 4.04 1u7jA20 GLU 11 HB2 -0.01 0.05 0.17 -0.04 2.09 2.25 1u7jA20 GLU 11 HB3 0.03 -0.01 0.02 -0.04 1.99 1.98 1u7jA20 GLU 11 HG2 0.07 -0.01 0.05 -0.04 2.34 2.42 1u7jA20 GLU 11 HG3 0.05 -0.01 -0.07 -0.04 2.34 2.27 1u7jA20 GLN 12 H 0.07 0.61 0.14 -0.55 8.47 8.75 1u7jA20 GLN 12 HA 0.04 0.04 0.55 -0.75 4.36 4.24 1u7jA20 GLN 12 HB2 0.20 0.22 0.16 -0.04 2.15 2.68 1u7jA20 GLN 12 HB3 0.12 0.02 -0.04 -0.04 2.02 2.08 1u7jA20 GLN 12 HG2 0.03 -0.02 0.04 -0.04 2.40 2.41 1u7jA20 GLN 12 HG3 0.27 0.02 0.02 -0.04 2.39 2.66 1u7jA20 GLN 12 HE21 0.05 0.01 0.00 -0.04 6.97 7.00 1u7jA20 GLN 12 HE22 0.04 0.00 -0.01 -0.04 7.69 7.69 1u7jA20 GLN 13 H 0.06 0.16 -0.48 -0.55 8.47 7.66 1u7jA20 GLN 13 HA 0.03 0.03 0.40 -0.75 4.36 4.06 1u7jA20 GLN 13 HB2 0.04 0.14 0.01 -0.04 2.15 2.31 1u7jA20 GLN 13 HB3 0.01 0.01 0.02 -0.04 2.02 2.02 1u7jA20 GLN 13 HG2 0.01 -0.06 0.06 -0.04 2.40 2.37 1u7jA20 GLN 13 HG3 0.03 -0.02 0.03 -0.04 2.39 2.40 1u7jA20 GLN 13 HE21 0.03 0.64 0.25 -0.04 6.97 7.85 1u7jA20 GLN 13 HE22 0.02 -0.10 0.07 -0.04 7.69 7.64 1u7jA20 ALA 14 H 0.03 0.60 -0.12 -0.55 8.40 8.36 1u7jA20 ALA 14 HA -0.12 0.01 0.50 -0.75 4.34 3.97 1u7jA20 ALA 14 HB3 0.07 0.03 0.12 -0.04 1.41 1.59 1u7jA20 MET 15 H 0.08 0.59 -0.13 -0.55 8.47 8.46 1u7jA20 MET 15 HA 0.20 -0.04 0.37 -0.75 4.52 4.30 1u7jA20 MET 15 HB2 0.05 0.08 0.13 -0.04 2.15 2.37 1u7jA20 MET 15 HB3 0.05 0.09 0.21 -0.04 2.03 2.34 1u7jA20 MET 15 HG2 0.02 0.01 -0.08 -0.04 2.63 2.54 1u7jA20 MET 15 HG3 0.04 -0.09 0.01 -0.04 2.56 2.48 1u7jA20 MET 15 HE3 -0.04 0.00 -0.03 -0.04 2.10 1.99 1u7jA20 LYS 16 H 0.04 0.60 -0.12 -0.55 8.42 8.38 1u7jA20 LYS 16 HA 0.02 -0.00 0.41 -0.75 4.32 4.00 1u7jA20 LYS 16 HB2 0.01 0.20 0.15 -0.04 1.87 2.19 1u7jA20 LYS 16 HB3 0.01 -0.04 -0.01 -0.04 1.79 1.70 1u7jA20 LYS 16 HG2 0.02 -0.05 0.05 -0.04 1.46 1.44 1u7jA20 LYS 16 HG3 0.03 0.10 0.07 -0.04 1.46 1.62 1u7jA20 LYS 16 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1u7jA20 LYS 16 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 1u7jA20 LYS 16 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1u7jA20 LYS 16 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 1u7jA20 LEU 17 H -0.03 0.38 -0.29 -0.55 8.37 7.88 1u7jA20 LEU 17 HA -0.04 0.02 0.43 -0.75 4.35 4.01 1u7jA20 LEU 17 HB2 -0.23 0.16 0.20 -0.04 1.64 1.73 1u7jA20 LEU 17 HB3 -0.15 -0.07 0.05 -0.04 1.64 1.42 1u7jA20 LEU 17 HG -0.05 0.13 0.10 -0.04 1.64 1.78 1u7jA20 LEU 17 HD13 -0.10 -0.02 -0.01 -0.04 0.93 0.76 1u7jA20 LEU 17 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 1u7jA20 TYR 18 H 0.00 0.65 0.03 -0.55 8.29 8.42 1u7jA20 TYR 18 HA -0.01 -0.01 0.47 -0.75 4.56 4.26 1u7jA20 TYR 18 HB2 -0.02 0.11 0.16 -0.04 3.06 3.27 1u7jA20 TYR 18 HB3 -0.02 -0.03 0.01 -0.04 2.98 2.90 1u7jA20 TYR 18 HD2 -0.01 -0.02 -0.14 -0.04 7.15 6.93 1u7jA20 TYR 18 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.75 1u7jA20 ARG 19 H 0.10 0.64 -0.10 -0.55 8.46 8.54 1u7jA20 ARG 19 HA 0.04 0.02 0.47 -0.75 4.34 4.13 1u7jA20 ARG 19 HB2 0.02 -0.04 0.07 -0.04 1.90 1.91 1u7jA20 ARG 19 HB3 0.03 -0.00 0.08 -0.04 1.80 1.87 1u7jA20 ARG 19 HG2 0.03 0.14 0.13 -0.04 1.67 1.93 1u7jA20 ARG 19 HG3 0.02 0.05 -0.04 -0.04 1.67 1.66 1u7jA20 ARG 19 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1u7jA20 ARG 19 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 1u7jA20 GLU 20 H 0.03 0.35 -0.30 -0.55 8.60 8.13 1u7jA20 GLU 20 HA 0.01 0.04 0.44 -0.75 4.29 4.03 1u7jA20 GLU 20 HB2 0.00 0.24 0.23 -0.04 2.09 2.53 1u7jA20 GLU 20 HB3 -0.00 0.02 0.16 -0.04 1.99 2.13 1u7jA20 GLU 20 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1u7jA20 GLU 20 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 1u7jA20 ALA 21 H 0.02 0.61 0.03 -0.55 8.40 8.51 1u7jA20 ALA 21 HA 0.01 0.02 0.51 -0.75 4.34 4.14 1u7jA20 ALA 21 HB3 0.02 0.01 0.10 -0.04 1.41 1.51 1u7jA20 SER 22 H 0.05 0.43 -0.33 -0.55 8.46 8.06 1u7jA20 SER 22 HA 0.02 -0.03 0.59 -0.75 4.49 4.32 1u7jA20 SER 22 HB2 0.04 0.17 0.15 -0.04 3.95 4.26 1u7jA20 SER 22 HB3 0.02 0.11 0.12 -0.04 3.93 4.14 1u7jA20 GLU 23 H 0.02 0.52 -0.11 -0.55 8.60 8.47 1u7jA20 GLU 23 HA 0.01 0.03 0.46 -0.75 4.29 4.03 1u7jA20 GLU 23 HB2 0.01 0.02 0.15 -0.04 2.09 2.23 1u7jA20 GLU 23 HB3 0.01 0.10 0.16 -0.04 1.99 2.21 1u7jA20 GLU 23 HG2 0.00 0.01 -0.08 -0.04 2.34 2.24 1u7jA20 GLU 23 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 1u7jA20 ARG 24 H 0.01 0.44 -0.17 -0.55 8.46 8.19 1u7jA20 ARG 24 HA 0.00 0.02 0.40 -0.75 4.34 4.01 1u7jA20 ARG 24 HB2 0.01 0.08 0.11 -0.04 1.90 2.05 1u7jA20 ARG 24 HB3 0.01 -0.00 0.12 -0.04 1.80 1.88 1u7jA20 ARG 24 HG2 0.00 -0.06 -0.01 -0.04 1.67 1.56 1u7jA20 ARG 24 HG3 0.00 0.00 0.01 -0.04 1.67 1.65 1u7jA20 ARG 24 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1u7jA20 ARG 24 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 1u7jA20 VAL 25 H 0.01 0.39 -0.17 -0.55 8.24 7.92 1u7jA20 VAL 25 HA 0.01 0.13 0.75 -0.75 4.13 4.26 1u7jA20 VAL 25 HB 0.01 -0.05 0.04 -0.04 2.12 2.08 1u7jA20 VAL 25 HG13 0.01 -0.05 -0.04 -0.04 0.97 0.84 1u7jA20 VAL 25 HG23 0.01 0.00 -0.17 -0.04 0.95 0.74 1u7jA20 GLY 26 H 0.01 0.28 0.14 -0.55 8.43 8.31 1u7jA20 GLY 26 HA2 0.01 0.08 0.49 -0.51 4.01 4.08 1u7jA20 GLY 26 HA3 0.00 0.13 0.82 -0.51 4.01 4.45 1u7jA20 ASP 27 H 0.01 0.20 -0.16 -0.55 8.40 7.91 1u7jA20 ASP 27 HA 0.00 0.10 0.36 -0.75 4.63 4.34 1u7jA20 ASP 27 HB2 0.02 0.08 0.10 -0.04 2.71 2.87 1u7jA20 ASP 27 HB3 0.01 -0.09 0.07 -0.04 2.70 2.66 1u7jA20 PRO 28 HA -0.01 0.14 0.08 -0.51 4.44 4.14 1u7jA20 PRO 28 HB2 -0.01 0.07 0.01 -0.04 2.28 2.31 1u7jA20 PRO 28 HB3 -0.01 0.08 0.08 -0.04 2.02 2.13 1u7jA20 PRO 28 HG2 -0.00 -0.03 0.14 -0.04 2.03 2.09 1u7jA20 PRO 28 HG3 -0.00 0.11 0.09 -0.04 2.03 2.18 1u7jA20 PRO 28 HD2 0.00 0.10 0.20 -0.04 3.68 3.94 1u7jA20 PRO 28 HD3 -0.00 0.18 0.19 -0.04 3.65 3.98 1u7jA20 VAL 29 H -0.01 0.14 0.00 -0.55 8.24 7.83 1u7jA20 VAL 29 HA -0.03 0.14 0.65 -0.75 4.13 4.14 1u7jA20 VAL 29 HB -0.01 0.02 0.09 -0.04 2.12 2.18 1u7jA20 VAL 29 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.91 1u7jA20 VAL 29 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 1u7jA20 LEU 30 H -0.02 0.09 -0.32 -0.55 8.37 7.58 1u7jA20 LEU 30 HA -0.09 0.02 0.45 -0.75 4.35 3.97 1u7jA20 LEU 30 HB2 0.02 -0.13 0.10 -0.04 1.64 1.59 1u7jA20 LEU 30 HB3 0.01 0.46 0.28 -0.04 1.64 2.34 1u7jA20 LEU 30 HG 0.11 -0.07 0.06 -0.04 1.64 1.69 1u7jA20 LEU 30 HD13 0.10 0.01 -0.06 -0.04 0.93 0.93 1u7jA20 LEU 30 HD23 0.08 0.02 -0.02 -0.04 0.89 0.93 1u7jA20 ALA 31 H -0.03 0.59 -0.05 -0.55 8.40 8.37 1u7jA20 ALA 31 HA -0.05 0.04 0.40 -0.75 4.34 3.98 1u7jA20 ALA 31 HB3 -0.03 0.05 0.05 -0.04 1.41 1.45 1u7jA20 LYS 32 H -0.06 0.21 -0.50 -0.55 8.42 7.51 1u7jA20 LYS 32 HA -0.07 0.06 0.61 -0.75 4.32 4.16 1u7jA20 LYS 32 HB2 -0.04 0.05 0.11 -0.04 1.87 1.95 1u7jA20 LYS 32 HB3 -0.06 0.11 0.16 -0.04 1.79 1.96 1u7jA20 LYS 32 HG2 -0.06 -0.03 -0.05 -0.04 1.46 1.27 1u7jA20 LYS 32 HG3 -0.05 -0.02 0.08 -0.04 1.46 1.44 1u7jA20 LYS 32 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1u7jA20 LYS 32 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 1u7jA20 LYS 32 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1u7jA20 LYS 32 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1u7jA20 ILE 33 H -0.13 0.48 -0.03 -0.55 8.25 8.02 1u7jA20 ILE 33 HA -0.19 -0.00 0.49 -0.75 4.18 3.73 1u7jA20 ILE 33 HB -0.32 0.14 0.25 -0.04 1.89 1.92 1u7jA20 ILE 33 HG12 -0.14 -0.05 0.04 -0.04 1.49 1.31 1u7jA20 ILE 33 HG13 -0.12 0.11 0.06 -0.04 1.21 1.22 1u7jA20 ILE 33 HG23 -0.67 -0.01 -0.06 -0.04 0.93 0.15 1u7jA20 ILE 33 HD13 -0.08 -0.03 -0.07 -0.04 0.88 0.66 1u7jA20 LEU 34 H -0.19 0.49 -0.18 -0.55 8.37 7.94 1u7jA20 LEU 34 HA -0.17 -0.00 0.40 -0.75 4.35 3.83 1u7jA20 LEU 34 HB2 -0.09 0.22 0.07 -0.04 1.64 1.79 1u7jA20 LEU 34 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.47 1u7jA20 LEU 34 HG -0.11 0.14 0.01 -0.04 1.64 1.64 1u7jA20 LEU 34 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1u7jA20 LEU 34 HD23 -0.00 -0.03 -0.10 -0.04 0.89 0.71 1u7jA20 GLU 35 H -0.13 0.27 -0.37 -0.55 8.60 7.84 1u7jA20 GLU 35 HA -0.12 0.02 0.45 -0.75 4.29 3.89 1u7jA20 GLU 35 HB2 -0.09 0.15 0.22 -0.04 2.09 2.33 1u7jA20 GLU 35 HB3 -0.09 -0.02 0.03 -0.04 1.99 1.87 1u7jA20 GLU 35 HG2 -0.07 -0.01 0.04 -0.04 2.34 2.26 1u7jA20 GLU 35 HG3 -0.06 0.02 0.06 -0.04 2.34 2.33 1u7jA20 ASP 36 H -0.17 0.43 -0.08 -0.55 8.40 8.03 1u7jA20 ASP 36 HA -0.21 0.03 0.53 -0.75 4.63 4.23 1u7jA20 ASP 36 HB2 -0.21 0.13 0.23 -0.04 2.71 2.81 1u7jA20 ASP 36 HB3 -0.23 -0.04 0.04 -0.04 2.70 2.43 1u7jA20 GLU 37 H -0.29 0.66 -0.02 -0.55 8.60 8.40 1u7jA20 GLU 37 HA -0.55 -0.01 0.45 -0.75 4.29 3.42 1u7jA20 GLU 37 HB2 -0.16 0.11 0.08 -0.04 2.09 2.07 1u7jA20 GLU 37 HB3 -0.09 -0.04 0.06 -0.04 1.99 1.88 1u7jA20 GLU 37 HG2 -0.26 0.15 0.05 -0.04 2.34 2.25 1u7jA20 GLU 37 HG3 -0.11 -0.03 -0.04 -0.04 2.34 2.12 1u7jA20 GLU 38 H -0.22 0.34 -0.50 -0.55 8.60 7.68 1u7jA20 GLU 38 HA -0.15 0.02 0.48 -0.75 4.29 3.89 1u7jA20 GLU 38 HB2 -0.14 0.16 0.17 -0.04 2.09 2.24 1u7jA20 GLU 38 HB3 -0.19 0.10 0.16 -0.04 1.99 2.02 1u7jA20 GLU 38 HG2 -0.15 -0.07 -0.07 -0.04 2.34 2.02 1u7jA20 GLU 38 HG3 -0.10 -0.02 0.06 -0.04 2.34 2.23 1u7jA20 LYS 39 H -0.35 0.40 -0.07 -0.55 8.42 7.84 1u7jA20 LYS 39 HA -0.68 0.00 0.45 -0.75 4.32 3.34 1u7jA20 LYS 39 HB2 -0.62 0.20 0.20 -0.04 1.87 1.61 1u7jA20 LYS 39 HB3 -2.19 -0.03 0.03 -0.04 1.79 -0.44 1u7jA20 LYS 39 HG2 -0.41 0.01 0.06 -0.04 1.46 1.08 1u7jA20 LYS 39 HG3 -0.60 -0.04 0.08 -0.04 1.46 0.86 1u7jA20 LYS 39 HD2 -0.29 -0.09 0.03 -0.04 1.69 1.29 1u7jA20 LYS 39 HD3 -0.25 0.20 0.13 -0.04 1.68 1.72 1u7jA20 LYS 39 HE2 -0.14 -0.03 0.02 -0.04 2.99 2.80 1u7jA20 LYS 39 HE3 -0.13 0.00 0.02 -0.04 2.99 2.85 1u7jA20 HIS 40 H -0.22 0.33 -0.34 -0.55 8.41 7.63 1u7jA20 HIS 40 HA 0.19 0.02 0.30 -0.75 4.63 4.37 1u7jA20 HIS 40 HB2 -0.06 0.21 0.10 -0.04 3.26 3.47 1u7jA20 HIS 40 HB3 0.03 -0.05 0.05 -0.04 3.20 3.19 1u7jA20 HIS 40 HD2 0.04 -0.10 -0.05 -0.04 6.97 6.82 1u7jA20 HIS 40 HE1 0.06 -0.02 -0.05 -0.04 7.75 7.69 1u7jA20 ILE 41 H -0.13 0.42 -0.45 -0.55 8.25 7.53 1u7jA20 ILE 41 HA -0.20 0.05 0.66 -0.75 4.18 3.93 1u7jA20 ILE 41 HB -0.13 0.14 0.17 -0.04 1.89 2.03 1u7jA20 ILE 41 HG12 -0.10 0.29 0.04 -0.04 1.49 1.68 1u7jA20 ILE 41 HG13 -0.10 -0.02 -0.00 -0.04 1.21 1.04 1u7jA20 ILE 41 HG23 -0.21 -0.02 -0.03 -0.04 0.93 0.64 1u7jA20 ILE 41 HD13 -0.21 -0.02 -0.12 -0.04 0.88 0.49 1u7jA20 GLU 42 H -0.18 0.38 0.07 -0.55 8.60 8.33 1u7jA20 GLU 42 HA -0.03 0.03 0.51 -0.75 4.29 4.05 1u7jA20 GLU 42 HB2 -0.36 0.10 0.22 -0.04 2.09 2.01 1u7jA20 GLU 42 HB3 -0.09 -0.01 0.05 -0.04 1.99 1.90 1u7jA20 GLU 42 HG2 -0.14 0.06 0.09 -0.04 2.34 2.31 1u7jA20 GLU 42 HG3 -0.16 -0.01 0.03 -0.04 2.34 2.16 1u7jA20 TRP 43 H -0.13 0.63 -0.04 -0.55 7.97 7.88 1u7jA20 TRP 43 HA 0.00 0.04 0.46 -0.75 4.62 4.37 1u7jA20 TRP 43 HB2 -0.01 0.04 0.03 -0.04 3.23 3.25 1u7jA20 TRP 43 HB3 -0.02 -0.02 -0.02 -0.04 3.23 3.13 1u7jA20 TRP 43 HD1 0.01 -0.01 -0.06 -0.04 7.22 7.11 1u7jA20 TRP 43 HE1 0.01 -0.01 -0.01 -0.04 10.20 10.14 1u7jA20 TRP 43 HE3 -0.02 -0.00 -0.14 -0.04 7.59 7.39 1u7jA20 TRP 43 HZ2 0.02 -0.00 -0.01 -0.04 7.44 7.41 1u7jA20 TRP 43 HZ3 0.13 -0.00 -0.05 -0.04 7.13 7.16 1u7jA20 TRP 43 HH2 0.05 -0.01 -0.01 -0.04 7.19 7.18 1u7jA20 LEU 44 H 0.09 0.16 -0.58 -0.55 8.37 7.50 1u7jA20 LEU 44 HA 0.09 -0.00 0.27 -0.75 4.35 3.95 1u7jA20 LEU 44 HB2 -0.11 0.13 0.38 -0.04 1.64 2.00 1u7jA20 LEU 44 HB3 -0.20 -0.01 0.11 -0.04 1.64 1.49 1u7jA20 LEU 44 HG 0.01 0.04 0.07 -0.04 1.64 1.72 1u7jA20 LEU 44 HD13 -0.33 -0.02 -0.06 -0.04 0.93 0.48 1u7jA20 LEU 44 HD23 0.14 -0.04 0.07 -0.04 0.89 1.02 1u7jA20 GLU 45 H 0.07 0.49 -0.03 -0.55 8.60 8.58 1u7jA20 GLU 45 HA 0.18 0.02 0.49 -0.75 4.29 4.22 1u7jA20 GLU 45 HB2 0.15 0.04 0.16 -0.04 2.09 2.39 1u7jA20 GLU 45 HB3 0.09 0.09 0.11 -0.04 1.99 2.25 1u7jA20 GLU 45 HG2 0.09 -0.01 -0.02 -0.04 2.34 2.35 1u7jA20 GLU 45 HG3 0.13 -0.02 0.08 -0.04 2.34 2.49 1u7jA20 THR 46 H 0.12 0.34 -0.34 -0.55 8.28 7.85 1u7jA20 THR 46 HA 0.08 -0.02 0.32 -0.75 4.39 4.01 1u7jA20 THR 46 HB 0.16 0.18 0.13 -0.04 4.32 4.75 1u7jA20 THR 46 HG23 0.08 -0.03 0.08 -0.04 1.22 1.31 1u7jA20 ILE 47 H 0.09 0.33 -0.85 -0.55 8.25 7.27 1u7jA20 ILE 47 HA 0.05 0.15 0.71 -0.75 4.18 4.33 1u7jA20 ILE 47 HB 0.09 0.22 0.12 -0.04 1.89 2.28 1u7jA20 ILE 47 HG12 0.07 0.27 -0.14 -0.04 1.49 1.66 1u7jA20 ILE 47 HG13 0.04 -0.11 -0.05 -0.04 1.21 1.05 1u7jA20 ILE 47 HG23 0.07 -0.05 0.03 -0.04 0.93 0.94 1u7jA20 ILE 47 HD13 0.00 0.01 -0.06 -0.04 0.88 0.79 1u7jA20 ASN 48 H 0.07 0.35 -0.04 -0.55 8.53 8.36 1u7jA20 ASN 48 HA 0.05 0.09 0.41 -0.75 4.76 4.55 1u7jA20 ASN 48 HB2 0.05 0.13 0.17 -0.04 2.88 3.19 1u7jA20 ASN 48 HB3 0.04 -0.03 0.07 -0.04 2.79 2.83 1u7jA20 ASN 48 HD21 0.10 0.41 0.29 -0.04 7.03 7.78 1u7jA20 ASN 48 HD22 0.11 -0.10 0.04 -0.04 7.74 7.76 1u7jA20 GLY 49 H 0.04 0.10 -0.55 -0.55 8.43 7.47 1u7jA20 GLY 49 HA2 0.03 0.07 0.06 -0.51 4.01 3.65 1u7jA20 GLY 49 HA3 0.02 0.10 0.34 -0.51 4.01 3.96