============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 4 0.900 2.764 2.611 5.687 -99.200 -91.000 TYR 11 0.840 0.902 -1.018 -3.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r8tA9 ARG 1 HA 0.01 -0.04 0.20 -0.75 4.34 3.75 1r8tA9 ARG 1 HB2 -0.03 -0.11 -0.04 -0.04 1.90 1.67 1r8tA9 ARG 1 HB3 -0.03 0.31 0.02 -0.04 1.80 2.06 1r8tA9 ARG 1 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.61 1r8tA9 ARG 1 HG3 -0.02 -0.01 0.01 -0.04 1.67 1.61 1r8tA9 ARG 1 HD2 -0.00 -0.04 0.03 -0.04 3.22 3.17 1r8tA9 ARG 1 HD3 -0.00 0.20 0.09 -0.04 3.22 3.47 1r8tA9 CYS 2 H 0.00 0.20 0.03 -0.55 8.50 8.19 1r8tA9 CYS 2 HA -0.28 0.13 0.94 -0.75 4.58 4.61 1r8tA9 CYS 2 HB2 0.25 -0.08 -0.03 -0.04 2.97 3.07 1r8tA9 CYS 2 HB3 0.15 0.10 -0.11 -0.04 2.97 3.07 1r8tA9 CYS 3 H -0.50 0.16 0.11 -0.55 8.50 7.72 1r8tA9 CYS 3 HA -0.05 0.12 0.90 -0.75 4.58 4.79 1r8tA9 CYS 3 HB2 -0.14 0.02 -0.08 -0.04 2.97 2.73 1r8tA9 CYS 3 HB3 -0.16 0.03 0.01 -0.04 2.97 2.81 1r8tA9 HIS 4 H -0.78 -0.05 0.11 -0.55 8.41 7.14 1r8tA9 HIS 4 HA 0.03 0.14 0.38 -0.75 4.63 4.43 1r8tA9 HIS 4 HB2 0.03 -0.11 0.10 -0.04 3.26 3.24 1r8tA9 HIS 4 HB3 0.02 0.08 0.15 -0.04 3.20 3.41 1r8tA9 HIS 4 HD2 0.04 -0.12 -0.15 -0.04 6.97 6.69 1r8tA9 HIS 4 HE1 0.01 0.12 0.05 -0.04 7.75 7.89 1r8tA9 PRO 5 HA 0.11 0.12 0.45 -0.51 4.44 4.61 1r8tA9 PRO 5 HB2 0.04 0.06 0.03 -0.04 2.28 2.37 1r8tA9 PRO 5 HB3 0.06 0.06 0.12 -0.04 2.02 2.22 1r8tA9 PRO 5 HG2 0.04 0.05 0.03 -0.04 2.03 2.10 1r8tA9 PRO 5 HG3 0.05 0.07 0.08 -0.04 2.03 2.19 1r8tA9 PRO 5 HD2 0.14 0.07 0.23 -0.04 3.68 4.08 1r8tA9 PRO 5 HD3 0.10 0.18 0.20 -0.04 3.65 4.08 1r8tA9 GLN 6 H 0.10 0.03 -0.51 -0.55 8.47 7.55 1r8tA9 GLN 6 HA -0.00 0.10 0.33 -0.75 4.36 4.03 1r8tA9 GLN 6 HB2 -0.24 -0.08 -0.02 -0.04 2.15 1.76 1r8tA9 GLN 6 HB3 -0.08 0.08 -0.07 -0.04 2.02 1.90 1r8tA9 GLN 6 HG2 -0.08 -0.03 -0.01 -0.04 2.40 2.24 1r8tA9 GLN 6 HG3 -0.23 0.00 0.00 -0.04 2.39 2.12 1r8tA9 GLN 6 HE21 -0.12 -0.01 -0.01 -0.04 6.97 6.80 1r8tA9 GLN 6 HE22 -0.05 0.01 -0.00 -0.04 7.69 7.60 1r8tA9 CYS 7 H 0.18 0.21 -0.54 -0.55 8.50 7.81 1r8tA9 CYS 7 HA 0.05 0.17 0.66 -0.75 4.58 4.71 1r8tA9 CYS 7 HB2 0.20 -0.05 -0.17 -0.04 2.97 2.90 1r8tA9 CYS 7 HB3 0.10 0.11 -0.51 -0.04 2.97 2.63 1r8tA9 GLY 8 H 0.09 0.00 -0.24 -0.55 8.43 7.74 1r8tA9 GLY 8 HA2 -0.00 0.03 0.29 -0.51 4.01 3.81 1r8tA9 GLY 8 HA3 -0.06 0.03 0.35 -0.51 4.01 3.82 1r8tA9 ALA 9 H -0.18 0.13 0.17 -0.55 8.40 7.98 1r8tA9 ALA 9 HA -0.68 0.03 0.37 -0.75 4.34 3.30 1r8tA9 ALA 9 HB3 -0.16 0.01 0.12 -0.04 1.41 1.34 1r8tA9 ALA 10 H -0.22 0.24 -0.57 -0.55 8.40 7.31 1r8tA9 ALA 10 HA -0.11 0.12 0.69 -0.75 4.34 4.28 1r8tA9 ALA 10 HB3 -0.05 -0.03 0.13 -0.04 1.41 1.42 1r8tA9 TYR 11 H -0.62 0.20 -0.64 -0.55 8.29 6.68 1r8tA9 TYR 11 HA 0.01 0.09 0.61 -0.75 4.56 4.52 1r8tA9 TYR 11 HB2 -0.02 -0.21 0.33 -0.04 3.06 3.12 1r8tA9 TYR 11 HB3 0.01 -0.02 0.01 -0.04 2.98 2.93 1r8tA9 TYR 11 HD2 0.00 -0.00 -0.14 -0.04 7.15 6.96 1r8tA9 TYR 11 HE2 0.00 -0.05 -0.05 -0.04 6.85 6.70 1r8tA9 SER 12 H 0.11 0.66 0.15 -0.55 8.46 8.83 1r8tA9 SER 12 HA 0.08 0.19 0.68 -0.75 4.49 4.69 1r8tA9 SER 12 HB2 0.04 -0.28 0.08 -0.04 3.95 3.75 1r8tA9 SER 12 HB3 0.01 0.04 0.24 -0.04 3.93 4.18 1r8tA9 CYS 13 H -0.14 0.11 -0.04 -0.55 8.50 7.88 1r8tA9 CYS 13 HA -0.11 0.05 0.27 -0.75 4.58 4.04 1r8tA9 CYS 13 HB2 -0.23 -0.00 0.01 -0.04 2.97 2.71 1r8tA9 CYS 13 HB3 -0.16 -0.07 0.14 -0.04 2.97 2.83 1r8tA9 ARG 14 H -0.08 0.09 0.05 -0.55 8.46 7.96 1r8tA9 ARG 14 HA -0.04 0.28 0.71 -0.75 4.34 4.54 1r8tA9 ARG 14 HB2 -0.05 -0.04 0.09 -0.04 1.90 1.86 1r8tA9 ARG 14 HB3 -0.04 -0.02 0.17 -0.04 1.80 1.87 1r8tA9 ARG 14 HG2 -0.03 0.06 0.02 -0.04 1.67 1.69 1r8tA9 ARG 14 HG3 -0.03 -0.03 0.05 -0.04 1.67 1.62 1r8tA9 ARG 14 HD2 -0.03 0.06 0.04 -0.04 3.22 3.26 1r8tA9 ARG 14 HD3 -0.02 0.01 0.02 -0.04 3.22 3.19 1r8tA9 LYS 15 H -0.07 0.16 -0.76 -0.55 8.42 7.20 1r8tA9 LYS 15 HA -0.04 0.26 0.71 -0.75 4.32 4.50 1r8tA9 LYS 15 HB2 -0.05 0.04 0.00 -0.04 1.87 1.83 1r8tA9 LYS 15 HB3 -0.07 0.02 -0.12 -0.04 1.79 1.58 1r8tA9 LYS 15 HG2 -0.16 -0.09 -0.10 -0.04 1.46 1.07 1r8tA9 LYS 15 HG3 -0.11 0.05 -0.09 -0.04 1.46 1.27 1r8tA9 LYS 15 HD2 -0.08 0.01 -0.03 -0.04 1.69 1.56 1r8tA9 LYS 15 HD3 -0.23 -0.01 -0.03 -0.04 1.68 1.37 1r8tA9 LYS 15 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 1r8tA9 LYS 15 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94