============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 13 0.840 4.321 5.508 -5.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v4qA9 CYS 1 HA 0.01 -0.06 0.18 -0.75 4.58 3.96 1v4qA9 CYS 1 HB2 0.02 -0.13 -0.19 -0.04 2.97 2.63 1v4qA9 CYS 1 HB3 0.02 0.00 -0.05 -0.04 2.97 2.89 1v4qA9 LYS 2 H 0.01 0.44 0.16 -0.55 8.42 8.48 1v4qA9 LYS 2 HA 0.01 0.19 0.48 -0.75 4.32 4.25 1v4qA9 LYS 2 HB2 0.01 -0.10 -0.08 -0.04 1.87 1.66 1v4qA9 LYS 2 HB3 0.01 -0.13 0.11 -0.04 1.79 1.74 1v4qA9 LYS 2 HG2 0.00 -0.00 -0.10 -0.04 1.46 1.32 1v4qA9 LYS 2 HG3 0.01 0.10 -0.09 -0.04 1.46 1.43 1v4qA9 LYS 2 HD2 0.01 0.19 -0.02 -0.04 1.69 1.82 1v4qA9 LYS 2 HD3 0.01 -0.15 -0.30 -0.04 1.68 1.19 1v4qA9 LYS 2 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.95 1v4qA9 LYS 2 HE3 -0.00 -0.21 0.11 -0.04 2.99 2.84 1v4qA9 GLY 3 H 0.01 0.21 0.14 -0.55 8.43 8.24 1v4qA9 GLY 3 HA2 0.01 0.01 0.59 -0.51 4.01 4.11 1v4qA9 GLY 3 HA3 0.01 0.19 0.21 -0.51 4.01 3.91 1v4qA9 LYS 4 H 0.01 0.19 0.07 -0.55 8.42 8.14 1v4qA9 LYS 4 HA 0.01 -0.13 0.42 -0.75 4.32 3.87 1v4qA9 LYS 4 HB2 0.01 0.03 0.12 -0.04 1.87 1.99 1v4qA9 LYS 4 HB3 0.01 0.03 0.19 -0.04 1.79 1.97 1v4qA9 LYS 4 HG2 0.01 0.06 -0.22 -0.04 1.46 1.26 1v4qA9 LYS 4 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 1v4qA9 LYS 4 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1v4qA9 LYS 4 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 1v4qA9 LYS 4 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1v4qA9 LYS 4 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 1v4qA9 GLY 5 H 0.01 0.12 0.30 -0.55 8.43 8.31 1v4qA9 GLY 5 HA2 0.01 0.05 0.26 -0.51 4.01 3.82 1v4qA9 GLY 5 HA3 0.00 0.18 0.84 -0.51 4.01 4.53 1v4qA9 ALA 6 H 0.01 0.26 0.24 -0.55 8.40 8.37 1v4qA9 ALA 6 HA 0.00 0.29 0.89 -0.75 4.34 4.77 1v4qA9 ALA 6 HB3 0.01 -0.04 0.02 -0.04 1.41 1.36 1v4qA9 PRO 7 HA 0.00 0.21 0.53 -0.51 4.44 4.67 1v4qA9 PRO 7 HB2 -0.00 0.03 0.20 -0.04 2.28 2.47 1v4qA9 PRO 7 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1v4qA9 PRO 7 HG2 0.00 0.01 0.14 -0.04 2.03 2.14 1v4qA9 PRO 7 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 1v4qA9 PRO 7 HD2 0.00 0.06 0.19 -0.04 3.68 3.89 1v4qA9 PRO 7 HD3 0.00 0.19 0.21 -0.04 3.65 4.01 1v4qA9 CYS 8 H 0.00 0.22 0.46 -0.55 8.50 8.63 1v4qA9 CYS 8 HA -0.00 0.09 0.56 -0.75 4.58 4.48 1v4qA9 CYS 8 HB2 0.00 -0.04 0.06 -0.04 2.97 2.95 1v4qA9 CYS 8 HB3 0.01 -0.07 -0.00 -0.04 2.97 2.87 1v4qA9 ARG 9 H -0.01 0.06 0.16 -0.55 8.46 8.11 1v4qA9 ARG 9 HA -0.01 0.20 0.67 -0.75 4.34 4.45 1v4qA9 ARG 9 HB2 -0.02 0.04 0.06 -0.04 1.90 1.94 1v4qA9 ARG 9 HB3 -0.01 0.10 0.10 -0.04 1.80 1.95 1v4qA9 ARG 9 HG2 -0.03 -0.10 0.21 -0.04 1.67 1.70 1v4qA9 ARG 9 HG3 -0.03 -0.01 0.03 -0.04 1.67 1.62 1v4qA9 ARG 9 HD2 -0.01 0.09 0.04 -0.04 3.22 3.29 1v4qA9 ARG 9 HD3 -0.01 0.00 0.10 -0.04 3.22 3.27 1v4qA9 LYS 10 H -0.02 0.22 0.12 -0.55 8.42 8.19 1v4qA9 LYS 10 HA -0.03 0.13 0.39 -0.75 4.32 4.05 1v4qA9 LYS 10 HB2 -0.02 -0.02 0.14 -0.04 1.87 1.93 1v4qA9 LYS 10 HB3 -0.02 0.04 0.20 -0.04 1.79 1.96 1v4qA9 LYS 10 HG2 -0.01 0.09 0.04 -0.04 1.46 1.54 1v4qA9 LYS 10 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.33 1v4qA9 LYS 10 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 1v4qA9 LYS 10 HD3 -0.01 -0.05 0.05 -0.04 1.68 1.63 1v4qA9 LYS 10 HE2 -0.01 0.17 0.03 -0.04 2.99 3.14 1v4qA9 LYS 10 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1v4qA9 THR 11 H -0.05 0.27 -1.06 -0.55 8.28 6.89 1v4qA9 THR 11 HA -0.06 0.19 0.73 -0.75 4.39 4.49 1v4qA9 THR 11 HB -0.06 -0.11 0.09 -0.04 4.32 4.20 1v4qA9 THR 11 HG23 -0.06 0.01 -0.13 -0.04 1.22 1.00 1v4qA9 MET 12 H -0.12 0.05 0.09 -0.55 8.47 7.95 1v4qA9 MET 12 HA -0.52 0.27 0.73 -0.75 4.52 4.25 1v4qA9 MET 12 HB2 -0.34 -0.17 0.18 -0.04 2.15 1.78 1v4qA9 MET 12 HB3 -0.21 0.13 -0.09 -0.04 2.03 1.82 1v4qA9 MET 12 HG2 -0.08 0.05 -0.07 -0.04 2.63 2.49 1v4qA9 MET 12 HG3 -0.09 -0.10 -0.05 -0.04 2.56 2.28 1v4qA9 MET 12 HE3 -0.00 0.02 -0.03 -0.04 2.10 2.04 1v4qA9 TYR 13 H -0.40 0.24 0.07 -0.55 8.29 7.65 1v4qA9 TYR 13 HA 0.00 0.01 1.00 -0.75 4.56 4.81 1v4qA9 TYR 13 HB2 0.00 0.11 0.33 -0.04 3.06 3.45 1v4qA9 TYR 13 HB3 0.00 0.04 0.25 -0.04 2.98 3.23 1v4qA9 TYR 13 HD2 0.00 0.01 0.02 -0.04 7.15 7.13 1v4qA9 TYR 13 HE2 0.00 0.03 -0.01 -0.04 6.85 6.83 1v4qA9 ASP 14 H 0.01 0.23 -0.21 -0.55 8.40 7.88 1v4qA9 ASP 14 HA 0.04 0.23 0.53 -0.75 4.63 4.68 1v4qA9 ASP 14 HB2 -0.00 -0.06 0.07 -0.04 2.71 2.67 1v4qA9 ASP 14 HB3 0.01 -0.03 0.11 -0.04 2.70 2.74 1v4qA9 CYS 15 H 0.07 -0.00 -0.86 -0.55 8.50 7.17 1v4qA9 CYS 15 HA 0.03 -0.06 0.28 -0.75 4.58 4.07 1v4qA9 CYS 15 HB2 0.05 0.33 -0.61 -0.04 2.97 2.71 1v4qA9 CYS 15 HB3 0.03 -0.10 -0.43 -0.04 2.97 2.43 1v4qA9 CYS 16 H 0.02 0.25 -0.21 -0.55 8.50 8.01 1v4qA9 CYS 16 HA 0.01 0.14 0.41 -0.75 4.58 4.39 1v4qA9 CYS 16 HB2 0.01 0.03 0.19 -0.04 2.97 3.16 1v4qA9 CYS 16 HB3 0.01 -0.05 -0.03 -0.04 2.97 2.86 1v4qA9 LYS 17 H 0.01 -0.03 -0.22 -0.55 8.42 7.62 1v4qA9 LYS 17 HA 0.00 0.26 0.73 -0.75 4.32 4.56 1v4qA9 LYS 17 HB2 0.00 0.01 0.16 -0.04 1.87 2.00 1v4qA9 LYS 17 HB3 0.00 0.10 -0.06 -0.04 1.79 1.79 1v4qA9 LYS 17 HG2 0.01 -0.13 0.05 -0.04 1.46 1.35 1v4qA9 LYS 17 HG3 0.00 0.03 0.07 -0.04 1.46 1.52 1v4qA9 LYS 17 HD2 0.01 0.00 -0.22 -0.04 1.69 1.43 1v4qA9 LYS 17 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 1v4qA9 LYS 17 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1v4qA9 LYS 17 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 1v4qA9 GLY 18 H 0.02 0.40 -0.25 -0.55 8.43 8.05 1v4qA9 GLY 18 HA2 0.00 0.10 0.24 -0.51 4.01 3.84 1v4qA9 GLY 18 HA3 0.02 0.03 0.49 -0.51 4.01 4.04 1v4qA9 ARG 19 H 0.04 0.24 0.14 -0.55 8.46 8.32 1v4qA9 ARG 19 HA 0.13 0.05 0.76 -0.75 4.34 4.53 1v4qA9 ARG 19 HB2 0.25 0.05 0.05 -0.04 1.90 2.21 1v4qA9 ARG 19 HB3 0.10 0.07 -0.12 -0.04 1.80 1.80 1v4qA9 ARG 19 HG2 0.03 -0.06 -0.06 -0.04 1.67 1.54 1v4qA9 ARG 19 HG3 0.06 0.05 -0.07 -0.04 1.67 1.66 1v4qA9 ARG 19 HD2 0.12 -0.01 -0.06 -0.04 3.22 3.23 1v4qA9 ARG 19 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 1v4qA9 CYS 20 H 0.09 0.15 0.14 -0.55 8.50 8.33 1v4qA9 CYS 20 HA 0.03 -0.08 0.23 -0.75 4.58 4.00 1v4qA9 CYS 20 HB2 0.00 0.08 0.16 -0.04 2.97 3.16 1v4qA9 CYS 20 HB3 -0.00 0.09 -0.14 -0.04 2.97 2.88 1v4qA9 GLY 21 H 0.01 0.00 -0.36 -0.55 8.43 7.54 1v4qA9 GLY 21 HA2 0.02 0.23 0.82 -0.51 4.01 4.57 1v4qA9 GLY 21 HA3 0.01 0.21 0.38 -0.51 4.01 4.11 1v4qA9 ARG 22 H 0.01 0.19 0.17 -0.55 8.46 8.28 1v4qA9 ARG 22 HA 0.00 0.18 0.50 -0.75 4.34 4.27 1v4qA9 ARG 22 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 1v4qA9 ARG 22 HB3 0.00 0.06 0.08 -0.04 1.80 1.90 1v4qA9 ARG 22 HG2 0.01 0.05 0.03 -0.04 1.67 1.72 1v4qA9 ARG 22 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 1v4qA9 ARG 22 HD2 0.01 0.03 0.03 -0.04 3.22 3.25 1v4qA9 ARG 22 HD3 0.01 -0.02 0.07 -0.04 3.22 3.24 1v4qA9 ARG 23 H 0.00 0.06 -0.07 -0.55 8.46 7.90 1v4qA9 ARG 23 HA 0.00 0.22 0.59 -0.75 4.34 4.39 1v4qA9 ARG 23 HB2 0.00 -0.03 0.10 -0.04 1.90 1.93 1v4qA9 ARG 23 HB3 0.00 0.00 0.03 -0.04 1.80 1.80 1v4qA9 ARG 23 HG2 0.00 0.02 0.06 -0.04 1.67 1.71 1v4qA9 ARG 23 HG3 0.00 0.06 0.10 -0.04 1.67 1.79 1v4qA9 ARG 23 HD2 0.00 -0.04 0.01 -0.04 3.22 3.16 1v4qA9 ARG 23 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1v4qA9 GLY 24 H 0.00 0.21 -0.94 -0.55 8.43 7.16 1v4qA9 GLY 24 HA2 -0.00 0.06 0.16 -0.51 4.01 3.72 1v4qA9 GLY 24 HA3 -0.00 0.15 0.48 -0.51 4.01 4.13 1v4qA9 ARG 25 H 0.00 -0.06 -0.45 -0.55 8.46 7.41 1v4qA9 ARG 25 HA 0.00 0.25 0.90 -0.75 4.34 4.74 1v4qA9 ARG 25 HB2 0.00 -0.10 -0.03 -0.04 1.90 1.73 1v4qA9 ARG 25 HB3 0.01 0.09 -0.16 -0.04 1.80 1.69 1v4qA9 ARG 25 HG2 0.00 0.06 -0.36 -0.04 1.67 1.32 1v4qA9 ARG 25 HG3 0.00 0.00 -0.14 -0.04 1.67 1.50 1v4qA9 ARG 25 HD2 0.00 -0.00 -0.51 -0.04 3.22 2.67 1v4qA9 ARG 25 HD3 0.00 -0.05 -0.53 -0.04 3.22 2.60 1v4qA9 CYS 26 H 0.01 0.67 0.24 -0.55 8.50 8.87 1v4qA9 CYS 26 HA 0.02 0.16 0.25 -0.75 4.58 4.25 1v4qA9 CYS 26 HB2 0.02 -0.01 -0.00 -0.04 2.97 2.93 1v4qA9 CYS 26 HB3 0.01 0.14 0.10 -0.04 2.97 3.19