============================================================================= 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 4.704 5.978 -5.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v4qA13 CYS 1 HA 0.01 0.05 0.23 -0.75 4.58 4.11 1v4qA13 CYS 1 HB2 0.02 -0.14 -0.06 -0.04 2.97 2.74 1v4qA13 CYS 1 HB3 0.02 0.02 0.01 -0.04 2.97 2.97 1v4qA13 LYS 2 H 0.02 0.37 0.02 -0.55 8.42 8.28 1v4qA13 LYS 2 HA 0.01 0.22 0.52 -0.75 4.32 4.31 1v4qA13 LYS 2 HB2 0.01 -0.16 -0.07 -0.04 1.87 1.61 1v4qA13 LYS 2 HB3 0.01 0.02 0.07 -0.04 1.79 1.85 1v4qA13 LYS 2 HG2 0.01 0.17 -0.31 -0.04 1.46 1.29 1v4qA13 LYS 2 HG3 0.01 -0.14 -0.17 -0.04 1.46 1.11 1v4qA13 LYS 2 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 1v4qA13 LYS 2 HD3 0.00 0.14 -0.14 -0.04 1.68 1.64 1v4qA13 LYS 2 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1v4qA13 LYS 2 HE3 -0.00 -0.21 0.08 -0.04 2.99 2.82 1v4qA13 GLY 3 H 0.01 0.22 0.13 -0.55 8.43 8.24 1v4qA13 GLY 3 HA2 0.01 0.08 0.70 -0.51 4.01 4.28 1v4qA13 GLY 3 HA3 0.01 0.16 0.25 -0.51 4.01 3.91 1v4qA13 LYS 4 H 0.01 0.17 0.13 -0.55 8.42 8.17 1v4qA13 LYS 4 HA 0.01 -0.06 0.47 -0.75 4.32 3.99 1v4qA13 LYS 4 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 1v4qA13 LYS 4 HB3 0.00 0.07 0.03 -0.04 1.79 1.85 1v4qA13 LYS 4 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 1v4qA13 LYS 4 HG3 0.01 -0.05 0.08 -0.04 1.46 1.45 1v4qA13 LYS 4 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1v4qA13 LYS 4 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1v4qA13 LYS 4 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 1v4qA13 LYS 4 HE3 0.00 0.02 0.06 -0.04 2.99 3.03 1v4qA13 GLY 5 H 0.01 0.16 0.18 -0.55 8.43 8.23 1v4qA13 GLY 5 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 1v4qA13 GLY 5 HA3 0.00 0.15 0.54 -0.51 4.01 4.19 1v4qA13 ALA 6 H 0.01 0.18 -0.20 -0.55 8.40 7.84 1v4qA13 ALA 6 HA 0.00 0.27 0.92 -0.75 4.34 4.78 1v4qA13 ALA 6 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 1v4qA13 PRO 7 HA 0.00 0.07 0.44 -0.51 4.44 4.44 1v4qA13 PRO 7 HB2 -0.00 0.08 0.11 -0.04 2.28 2.43 1v4qA13 PRO 7 HB3 0.00 0.00 0.04 -0.04 2.02 2.02 1v4qA13 PRO 7 HG2 0.00 0.02 0.15 -0.04 2.03 2.16 1v4qA13 PRO 7 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1v4qA13 PRO 7 HD2 0.00 0.08 0.20 -0.04 3.68 3.93 1v4qA13 PRO 7 HD3 0.00 0.18 0.17 -0.04 3.65 3.95 1v4qA13 CYS 8 H 0.00 0.09 0.43 -0.55 8.50 8.47 1v4qA13 CYS 8 HA 0.00 0.09 0.49 -0.75 4.58 4.41 1v4qA13 CYS 8 HB2 0.00 -0.10 0.12 -0.04 2.97 2.95 1v4qA13 CYS 8 HB3 0.01 -0.06 0.04 -0.04 2.97 2.91 1v4qA13 ARG 9 H -0.01 0.05 0.15 -0.55 8.46 8.10 1v4qA13 ARG 9 HA -0.01 0.24 0.83 -0.75 4.34 4.64 1v4qA13 ARG 9 HB2 -0.02 0.01 0.05 -0.04 1.90 1.90 1v4qA13 ARG 9 HB3 -0.01 0.11 0.07 -0.04 1.80 1.92 1v4qA13 ARG 9 HG2 -0.01 0.03 0.13 -0.04 1.67 1.78 1v4qA13 ARG 9 HG3 -0.03 -0.16 0.19 -0.04 1.67 1.62 1v4qA13 ARG 9 HD2 -0.03 -0.03 0.01 -0.04 3.22 3.13 1v4qA13 ARG 9 HD3 -0.02 0.09 0.01 -0.04 3.22 3.27 1v4qA13 LYS 10 H -0.02 0.24 0.12 -0.55 8.42 8.20 1v4qA13 LYS 10 HA -0.03 0.14 0.37 -0.75 4.32 4.04 1v4qA13 LYS 10 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.94 1v4qA13 LYS 10 HB3 -0.02 0.02 0.18 -0.04 1.79 1.92 1v4qA13 LYS 10 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 1v4qA13 LYS 10 HG3 -0.01 0.00 -0.05 -0.04 1.46 1.36 1v4qA13 LYS 10 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1v4qA13 LYS 10 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.64 1v4qA13 LYS 10 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1v4qA13 LYS 10 HE3 -0.00 0.06 -0.09 -0.04 2.99 2.92 1v4qA13 THR 11 H -0.05 0.10 -1.24 -0.55 8.28 6.55 1v4qA13 THR 11 HA -0.06 0.15 0.62 -0.75 4.39 4.34 1v4qA13 THR 11 HB -0.06 -0.08 0.07 -0.04 4.32 4.21 1v4qA13 THR 11 HG23 -0.06 0.01 -0.11 -0.04 1.22 1.01 1v4qA13 MET 12 H -0.11 0.11 0.10 -0.55 8.47 8.02 1v4qA13 MET 12 HA -0.49 0.23 0.57 -0.75 4.52 4.08 1v4qA13 MET 12 HB2 -0.47 -0.16 0.18 -0.04 2.15 1.66 1v4qA13 MET 12 HB3 -0.24 0.16 -0.11 -0.04 2.03 1.79 1v4qA13 MET 12 HG2 -0.10 -0.10 -0.08 -0.04 2.63 2.31 1v4qA13 MET 12 HG3 -0.08 0.03 -0.14 -0.04 2.56 2.33 1v4qA13 MET 12 HE3 -0.04 0.02 -0.04 -0.04 2.10 2.00 1v4qA13 TYR 13 H -0.57 0.24 0.08 -0.55 8.29 7.48 1v4qA13 TYR 13 HA 0.00 -0.02 0.99 -0.75 4.56 4.78 1v4qA13 TYR 13 HB2 0.00 0.11 0.32 -0.04 3.06 3.45 1v4qA13 TYR 13 HB3 0.00 0.01 0.21 -0.04 2.98 3.15 1v4qA13 TYR 13 HD2 0.00 0.01 0.01 -0.04 7.15 7.14 1v4qA13 TYR 13 HE2 0.00 0.03 -0.00 -0.04 6.85 6.84 1v4qA13 ASP 14 H 0.01 0.25 -0.14 -0.55 8.40 7.97 1v4qA13 ASP 14 HA 0.04 0.21 0.52 -0.75 4.63 4.65 1v4qA13 ASP 14 HB2 -0.01 -0.05 0.07 -0.04 2.71 2.68 1v4qA13 ASP 14 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.60 1v4qA13 CYS 15 H 0.06 -0.06 -0.40 -0.55 8.50 7.55 1v4qA13 CYS 15 HA 0.02 -0.09 0.24 -0.75 4.58 4.00 1v4qA13 CYS 15 HB2 0.05 -0.09 -0.31 -0.04 2.97 2.57 1v4qA13 CYS 15 HB3 0.04 0.19 -0.72 -0.04 2.97 2.44 1v4qA13 CYS 16 H 0.02 0.17 -0.05 -0.55 8.50 8.08 1v4qA13 CYS 16 HA 0.02 0.21 0.61 -0.75 4.58 4.67 1v4qA13 CYS 16 HB2 0.01 0.31 0.08 -0.04 2.97 3.33 1v4qA13 CYS 16 HB3 0.01 -0.06 -0.03 -0.04 2.97 2.85 1v4qA13 LYS 17 H 0.01 -0.07 -0.30 -0.55 8.42 7.51 1v4qA13 LYS 17 HA 0.00 0.25 0.73 -0.75 4.32 4.55 1v4qA13 LYS 17 HB2 0.01 -0.11 0.06 -0.04 1.87 1.78 1v4qA13 LYS 17 HB3 0.00 0.01 0.17 -0.04 1.79 1.93 1v4qA13 LYS 17 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 1v4qA13 LYS 17 HG3 0.00 0.22 -0.02 -0.04 1.46 1.63 1v4qA13 LYS 17 HD2 0.01 0.09 -0.34 -0.04 1.69 1.41 1v4qA13 LYS 17 HD3 0.01 -0.11 -0.11 -0.04 1.68 1.43 1v4qA13 LYS 17 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.92 1v4qA13 LYS 17 HE3 0.00 0.05 -0.03 -0.04 2.99 2.97 1v4qA13 GLY 18 H 0.01 0.36 -0.23 -0.55 8.43 8.02 1v4qA13 GLY 18 HA2 0.00 0.07 0.22 -0.51 4.01 3.79 1v4qA13 GLY 18 HA3 0.01 0.13 0.85 -0.51 4.01 4.50 1v4qA13 ARG 19 H 0.03 0.25 0.13 -0.55 8.46 8.32 1v4qA13 ARG 19 HA 0.11 0.05 0.68 -0.75 4.34 4.43 1v4qA13 ARG 19 HB2 0.22 0.06 0.04 -0.04 1.90 2.19 1v4qA13 ARG 19 HB3 0.15 0.10 -0.07 -0.04 1.80 1.94 1v4qA13 ARG 19 HG2 0.05 -0.07 -0.09 -0.04 1.67 1.52 1v4qA13 ARG 19 HG3 0.09 0.09 -0.13 -0.04 1.67 1.67 1v4qA13 ARG 19 HD2 -0.03 0.06 -0.11 -0.04 3.22 3.09 1v4qA13 ARG 19 HD3 -0.01 -0.08 -0.35 -0.04 3.22 2.74 1v4qA13 CYS 20 H 0.08 0.19 0.15 -0.55 8.50 8.37 1v4qA13 CYS 20 HA 0.02 -0.08 0.30 -0.75 4.58 4.07 1v4qA13 CYS 20 HB2 0.00 0.10 0.18 -0.04 2.97 3.22 1v4qA13 CYS 20 HB3 0.00 0.08 -0.05 -0.04 2.97 2.97 1v4qA13 GLY 21 H 0.02 0.37 0.10 -0.55 8.43 8.36 1v4qA13 GLY 21 HA2 0.02 0.10 0.44 -0.51 4.01 4.07 1v4qA13 GLY 21 HA3 0.01 0.07 0.45 -0.51 4.01 4.03 1v4qA13 ARG 22 H 0.01 0.15 0.18 -0.55 8.46 8.25 1v4qA13 ARG 22 HA 0.01 0.21 0.53 -0.75 4.34 4.34 1v4qA13 ARG 22 HB2 0.01 0.05 0.06 -0.04 1.90 1.97 1v4qA13 ARG 22 HB3 0.01 0.04 0.10 -0.04 1.80 1.91 1v4qA13 ARG 22 HG2 0.01 0.03 0.07 -0.04 1.67 1.75 1v4qA13 ARG 22 HG3 0.01 -0.18 0.15 -0.04 1.67 1.61 1v4qA13 ARG 22 HD2 0.01 0.00 -0.01 -0.04 3.22 3.17 1v4qA13 ARG 22 HD3 0.00 0.03 -0.16 -0.04 3.22 3.05 1v4qA13 ARG 23 H 0.01 0.02 -0.07 -0.55 8.46 7.86 1v4qA13 ARG 23 HA 0.00 0.19 0.55 -0.75 4.34 4.33 1v4qA13 ARG 23 HB2 0.00 -0.03 0.10 -0.04 1.90 1.93 1v4qA13 ARG 23 HB3 0.00 -0.04 -0.03 -0.04 1.80 1.68 1v4qA13 ARG 23 HG2 0.00 0.06 0.11 -0.04 1.67 1.80 1v4qA13 ARG 23 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 1v4qA13 ARG 23 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.17 1v4qA13 ARG 23 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1v4qA13 GLY 24 H 0.00 0.10 -0.64 -0.55 8.43 7.35 1v4qA13 GLY 24 HA2 0.00 0.08 0.13 -0.51 4.01 3.72 1v4qA13 GLY 24 HA3 0.00 0.23 0.74 -0.51 4.01 4.47 1v4qA13 ARG 25 H 0.01 -0.02 -0.23 -0.55 8.46 7.66 1v4qA13 ARG 25 HA 0.00 0.15 0.82 -0.75 4.34 4.56 1v4qA13 ARG 25 HB2 0.01 -0.02 -0.06 -0.04 1.90 1.78 1v4qA13 ARG 25 HB3 0.01 -0.03 -0.17 -0.04 1.80 1.56 1v4qA13 ARG 25 HG2 0.00 -0.01 -0.40 -0.04 1.67 1.22 1v4qA13 ARG 25 HG3 0.00 0.02 -0.16 -0.04 1.67 1.50 1v4qA13 ARG 25 HD2 0.00 -0.02 -0.53 -0.04 3.22 2.64 1v4qA13 ARG 25 HD3 0.00 -0.01 -0.36 -0.04 3.22 2.81 1v4qA13 CYS 26 H 0.01 0.57 0.19 -0.55 8.50 8.73 1v4qA13 CYS 26 HA 0.02 0.11 0.18 -0.75 4.58 4.14 1v4qA13 CYS 26 HB2 0.01 0.29 0.12 -0.04 2.97 3.34 1v4qA13 CYS 26 HB3 0.01 -0.04 -0.16 -0.04 2.97 2.74